kjappelbaum/chemnlp-orbnet-denali · Datasets at Hugging Face

id stringlengths 64 64	smiles stringlengths 1 171	xyz stringlengths 36 1.1k	mol2000 stringlengths 160 4.08k	mol3000 stringlengths 222 3.06k	charge int64 -8 6	dft_energy float64 -21,127.45 0	xtb1_energy float64 -147.55 0.24 ⌀
72d4891ca7de2cbe0ce61dbb6e463b4a3094da8b40e48c7ec3e7b9063be94d0b	[H].[H].[H]COC1C([H])C([H])C2SC3C(O)NC([H])(C([H])([H])C4C([H])C([H])C([H])C([H])C4[H])C([H])([H])N([H])([H])C3C2C1[H]	[XYZ] 42 H18 C19 S1 N2 O2 C 6.633 -1.251 -1.317 O 5.308 -0.752 -1.641 C 4.489 -0.491 -0.527 C 4.850 -0.774 0.777 C 3.934 -0.562 1.792 C 2.727 0.003 1.506 S 1.403 0.360 2.635 C 0.415 0.930 1.365 C 1.023 0.802 0.116 C 2.322 0.255 0.165 C 3.239 0.022 -0.875 N 0.375 1.299 -1.128 C -0.731 2.234 -0.712 C -1.952 1.489 -0.115 C -2.124 0.060 -0.790 C -3.500 -0.482 -0.439 C -3.823 -0.792 0.945 C -5.115 -1.186 1.262 C -6.126 -1.326 0.179 C -5.750 -1.042 -1.203 C -4.475 -0.607 -1.552 N -2.065 1.488 1.309 C -1.063 1.189 2.068 O -1.066 1.052 3.273 H 7.334 -0.414 -0.904 H 6.976 -1.690 -2.392 H 6.616 -2.175 -0.519 H 5.830 -1.117 0.960 H 4.225 -0.673 2.874 H 3.034 0.177 -1.925 H 1.065 1.864 -1.668 H -0.053 0.522 -1.658 H -0.313 2.924 0.045 H -1.039 2.868 -1.632 H -2.819 2.053 -0.506 H -2.112 0.077 -1.887 H -1.344 -0.615 -0.362 H -3.135 -0.621 1.780 H -5.400 -1.431 2.302 H -7.115 -1.777 0.441 H -6.449 -1.185 -2.092 H -4.250 -0.460 -2.614[\XYZ]	[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 6.6326 -1.2515 -1.3171 C 0 0 0 0 0 2 0 0 0 0 0 0 5.3076 -0.7520 -1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -0.4908 -0.5266 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8499 -0.7738 0.7773 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9339 -0.5618 1.7915 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7272 0.0033 1.5061 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4033 0.3599 2.6350 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 0.9297 1.3654 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0230 0.8021 0.1165 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3219 0.2554 0.1647 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2395 0.0221 -0.8753 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3750 1.2990 -1.1277 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7309 2.2342 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 1.4887 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 0.0600 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 -0.4822 -0.4389 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8230 -0.7920 0.9454 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1148 -1.1859 1.2618 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.1259 -1.3256 0.1786 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7496 -1.0416 -1.2029 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4747 -0.6075 -1.5518 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0647 1.4881 1.3093 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.0629 1.1886 2.0676 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0660 1.0519 3.2735 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3340 -0.4144 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9764 -1.6899 -2.3922 H 0 0 0 0 0 15 0 0 0 0 0 0 6.6156 -2.1752 -0.5193 H 0 0 0 0 0 15 0 0 0 0 0 0 5.8300 -1.1173 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -0.6733 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 0.1768 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.8644 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 0.5225 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 2.9236 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 2.8676 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 2.0527 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 0.0767 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -0.6154 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -0.6212 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -1.4307 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1145 -1.7767 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4490 -1.1854 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 -0.4601 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 22 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 38 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.632639 -1.251452 -1.317118 0 VAL=2 M V30 2 O 5.307598 -0.752046 -1.641488 0 M V30 3 C 4.488968 -0.490813 -0.526589 0 VAL=3 M V30 4 C 4.849879 -0.773818 0.777334 0 VAL=3 M V30 5 C 3.933903 -0.561793 1.791508 0 VAL=3 M V30 6 C 2.727156 0.003265 1.506060 0 VAL=3 M V30 7 S 1.403295 0.359932 2.635024 0 M V30 8 C 0.415483 0.929744 1.365434 0 VAL=3 M V30 9 C 1.023027 0.802086 0.116477 0 VAL=3 M V30 10 C 2.321921 0.255374 0.164653 0 VAL=3 M V30 11 C 3.239452 0.022070 -0.875345 0 VAL=3 M V30 12 N 0.374958 1.299018 -1.127707 0 VAL=4 M V30 13 C -0.730937 2.234229 -0.711691 0 M V30 14 C -1.952422 1.488726 -0.114571 0 M V30 15 C -2.123573 0.060014 -0.790254 0 M V30 16 C -3.499653 -0.482194 -0.438885 0 VAL=3 M V30 17 C -3.823021 -0.792003 0.945358 0 VAL=3 M V30 18 C -5.114830 -1.185883 1.261821 0 VAL=3 M V30 19 C -6.125939 -1.325600 0.178611 0 VAL=3 M V30 20 C -5.749649 -1.041565 -1.202883 0 VAL=3 M V30 21 C -4.474722 -0.607493 -1.551754 0 VAL=3 M V30 22 N -2.064702 1.488057 1.309266 0 VAL=2 M V30 23 C -1.062900 1.188627 2.067590 0 VAL=3 M V30 24 O -1.065985 1.051949 3.273490 0 VAL=1 M V30 25 H 7.334021 -0.414359 -0.903926 0 M V30 26 H 6.976412 -1.689940 -2.392202 0 VAL=-1 M V30 27 H 6.615602 -2.175184 -0.519293 0 VAL=-1 M V30 28 H 5.830014 -1.117284 0.959917 0 M V30 29 H 4.225486 -0.673278 2.873640 0 M V30 30 H 3.033759 0.176787 -1.925295 0 M V30 31 H 1.065032 1.864402 -1.667576 0 M V30 32 H -0.053497 0.522475 -1.658352 0 M V30 33 H -0.313176 2.923551 0.044562 0 M V30 34 H -1.039143 2.867593 -1.631695 0 M V30 35 H -2.819162 2.052660 -0.505566 0 M V30 36 H -2.111657 0.076687 -1.886719 0 M V30 37 H -1.343649 -0.615447 -0.362189 0 M V30 38 H -3.134937 -0.621241 1.779849 0 M V30 39 H -5.400032 -1.430671 2.302323 0 M V30 40 H -7.114512 -1.776724 0.440980 0 M V30 41 H -6.449014 -1.185406 -2.092276 0 M V30 42 H -4.250458 -0.460052 -2.614012 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 2 3 M V30 4 1 3 4 M V30 5 1 3 11 M V30 6 1 4 5 M V30 7 1 4 28 M V30 8 1 5 6 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 12 M V30 17 1 10 11 M V30 18 1 11 30 M V30 19 1 12 13 M V30 20 1 12 31 M V30 21 1 12 32 M V30 22 1 13 14 M V30 23 1 13 33 M V30 24 1 13 34 M V30 25 1 14 15 M V30 26 1 14 22 M V30 27 1 14 35 M V30 28 1 15 16 M V30 29 1 15 36 M V30 30 1 15 37 M V30 31 1 16 17 M V30 32 1 16 21 M V30 33 1 17 18 M V30 34 1 17 38 M V30 35 1 18 19 M V30 36 1 18 39 M V30 37 1 19 20 M V30 38 1 19 40 M V30 39 1 20 21 M V30 40 1 20 41 M V30 41 1 21 42 M V30 42 1 22 23 M V30 43 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,392.938019	-69.225393
b6a237f407e4409e82f81fb1323709d5f2a9c25fb316250798c07a94bcf01587	[H]C1C([H])C([H])C(C([H])([H])C2([H])NC(O)C3SC4C([H])C([H])C(OC([H])([H])[H])C([H])C4C3N([H])([H])C2([H])[H])C([H])C1[H]	[XYZ] 42 H18 C19 S1 N2 O2 C 6.576 -1.206 -1.510 O 5.328 -0.534 -1.604 C 4.444 -0.436 -0.559 C 4.769 -0.877 0.715 C 3.854 -0.782 1.750 C 2.618 -0.153 1.547 S 1.284 0.090 2.658 C 0.292 0.783 1.432 C 0.974 0.839 0.243 C 2.271 0.260 0.237 C 3.195 0.142 -0.844 N 0.396 1.346 -1.063 C -0.740 2.261 -0.890 C -1.960 1.567 -0.222 C -1.999 0.075 -0.650 C -3.400 -0.493 -0.347 C -3.829 -0.577 0.981 C -5.098 -1.086 1.245 C -5.977 -1.373 0.161 C -5.551 -1.281 -1.154 C -4.263 -0.830 -1.384 N -1.977 1.818 1.188 C -1.053 1.327 1.987 O -1.103 1.317 3.228 H 7.354 -0.570 -0.980 H 6.867 -1.422 -2.594 H 6.436 -2.169 -0.952 H 5.744 -1.324 0.886 H 4.080 -1.226 2.715 H 2.969 0.388 -1.862 H 1.209 1.790 -1.504 H 0.165 0.564 -1.642 H -0.445 3.138 -0.305 H -1.039 2.632 -1.905 H -2.833 2.037 -0.659 H -1.829 -0.027 -1.757 H -1.227 -0.498 -0.151 H -3.106 -0.337 1.818 H -5.447 -1.202 2.273 H -7.009 -1.713 0.312 H -6.207 -1.551 -1.973 H -3.885 -0.805 -2.412[\XYZ]	[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 6.5765 -1.2059 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 -0.5342 -1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -0.4356 -0.5591 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7694 -0.8768 0.7146 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8540 -0.7819 1.7498 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6183 -0.1532 1.5465 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2837 0.0900 2.6578 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 0.7834 1.4324 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9743 0.8387 0.2433 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2707 0.2596 0.2371 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1952 0.1417 -0.8439 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3959 1.3460 -1.0627 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7396 2.2614 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 1.5672 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 0.0746 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 -0.4933 -0.3467 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8285 -0.5771 0.9813 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0977 -1.0865 1.2452 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9767 -1.3726 0.1608 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5511 -1.2813 -1.1539 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2627 -0.8296 -1.3836 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9774 1.8185 1.1881 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.0527 1.3271 1.9867 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1032 1.3175 3.2284 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3543 -0.5699 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 -1.4216 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -2.1691 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 -1.3239 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -1.2262 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 0.3876 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 1.7903 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 0.5639 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 3.1382 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 2.6317 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 2.0370 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -0.0269 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -0.4976 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 -0.3374 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 -1.2015 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 -1.7129 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2072 -1.5506 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 -0.8053 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 22 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 38 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.576453 -1.205948 -1.510191 0 M V30 2 O 5.327795 -0.534153 -1.603606 0 M V30 3 C 4.444301 -0.435646 -0.559097 0 VAL=3 M V30 4 C 4.769365 -0.876777 0.714583 0 VAL=3 M V30 5 C 3.854034 -0.781950 1.749813 0 VAL=3 M V30 6 C 2.618272 -0.153210 1.546529 0 VAL=3 M V30 7 S 1.283736 0.090046 2.657838 0 M V30 8 C 0.292430 0.783411 1.432400 0 VAL=3 M V30 9 C 0.974306 0.838705 0.243273 0 VAL=3 M V30 10 C 2.270708 0.259568 0.237149 0 VAL=3 M V30 11 C 3.195223 0.141744 -0.843850 0 VAL=3 M V30 12 N 0.395882 1.346014 -1.062710 0 VAL=4 M V30 13 C -0.739565 2.261360 -0.890229 0 M V30 14 C -1.959506 1.567233 -0.221904 0 M V30 15 C -1.998975 0.074631 -0.649806 0 M V30 16 C -3.399895 -0.493254 -0.346662 0 VAL=3 M V30 17 C -3.828550 -0.577106 0.981289 0 VAL=3 M V30 18 C -5.097682 -1.086469 1.245201 0 VAL=3 M V30 19 C -5.976729 -1.372614 0.160783 0 VAL=3 M V30 20 C -5.551129 -1.281314 -1.153893 0 VAL=3 M V30 21 C -4.262682 -0.829575 -1.383599 0 VAL=3 M V30 22 N -1.977377 1.818465 1.188067 0 VAL=2 M V30 23 C -1.052685 1.327076 1.986698 0 VAL=3 M V30 24 O -1.103159 1.317481 3.228350 0 VAL=1 M V30 25 H 7.354343 -0.569855 -0.979629 0 M V30 26 H 6.867461 -1.421586 -2.594073 0 M V30 27 H 6.435520 -2.169141 -0.952114 0 M V30 28 H 5.744159 -1.323909 0.886017 0 M V30 29 H 4.080257 -1.226179 2.715109 0 M V30 30 H 2.969311 0.387624 -1.861927 0 M V30 31 H 1.208713 1.790338 -1.503709 0 M V30 32 H 0.165439 0.563903 -1.642409 0 M V30 33 H -0.444875 3.138244 -0.304952 0 M V30 34 H -1.039319 2.631729 -1.905147 0 M V30 35 H -2.832867 2.036987 -0.658851 0 M V30 36 H -1.829299 -0.026914 -1.757222 0 M V30 37 H -1.226580 -0.497598 -0.151067 0 M V30 38 H -3.106368 -0.337447 1.817880 0 M V30 39 H -5.446992 -1.201541 2.272936 0 M V30 40 H -7.009087 -1.712861 0.311879 0 M V30 41 H -6.207200 -1.550597 -1.973440 0 M V30 42 H -3.884910 -0.805336 -2.411677 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 30 M V30 21 1 12 13 M V30 22 1 12 31 M V30 23 1 12 32 M V30 24 1 13 14 M V30 25 1 13 33 M V30 26 1 13 34 M V30 27 1 14 15 M V30 28 1 14 22 M V30 29 1 14 35 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 15 37 M V30 33 1 16 17 M V30 34 1 16 21 M V30 35 1 17 18 M V30 36 1 17 38 M V30 37 1 18 19 M V30 38 1 18 39 M V30 39 1 19 20 M V30 40 1 19 40 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 42 M V30 44 1 22 23 M V30 45 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,392.996951	-69.281768
ff90ff893b5d0912c9906429a8bbe175f0c21bdb9fd0cc37e01e9a9d36c2a414	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -0.160 -3.633 0.910 C -0.605 -2.277 1.217 C -1.298 -1.717 -0.039 O -0.366 -1.766 -1.113 C 0.100 -0.614 -1.789 C 1.352 0.041 -1.147 C 2.393 -1.050 -0.853 C 3.690 -0.450 -0.309 C 3.414 0.383 0.945 C 2.398 1.484 0.635 C 1.091 0.886 0.106 C -1.046 0.370 -2.047 C -1.814 0.636 -0.783 C -1.935 -0.362 0.187 C -2.685 -0.113 1.333 C -3.293 1.122 1.537 C -3.154 2.116 0.583 O -3.714 3.364 0.703 C -2.418 1.873 -0.581 O -2.297 2.855 -1.516 H 0.347 -3.600 0.031 H 0.484 -3.939 1.633 H 0.238 -1.631 1.502 H -1.308 -2.321 2.054 H -2.100 -2.427 -0.311 H 0.439 -1.001 -2.765 H 1.763 0.710 -1.918 H 2.604 -1.607 -1.771 H 1.983 -1.757 -0.125 H 4.152 0.184 -1.074 H 4.393 -1.254 -0.072 H 4.346 0.830 1.304 H 3.024 -0.264 1.738 H 2.816 2.169 -0.110 H 2.191 2.062 1.541 H 0.401 1.699 -0.130 H 0.633 0.276 0.890 H -0.662 1.303 -2.465 H -1.720 -0.075 -2.787 H -2.817 -0.883 2.084 H -3.874 1.307 2.433 H -4.208 3.439 1.530 H -2.777 3.636 -1.194[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.1595 -3.6334 0.9105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -2.2771 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -1.7169 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -1.7655 -1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -0.6144 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 0.0407 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -1.0504 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 -0.4498 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 0.3831 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 1.4840 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 0.8860 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 0.3695 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 0.6357 -0.7835 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9352 -0.3622 0.1870 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6851 -0.1126 1.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2930 1.1218 1.5371 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1538 2.1159 0.5830 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7141 3.3638 0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 1.8726 -0.5811 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2974 2.8549 -1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 -3.6002 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -3.9390 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -1.6312 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -2.3212 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -2.4274 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -1.0014 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 0.7097 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -1.6072 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 -1.7570 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 0.1837 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -1.2543 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 0.8302 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -0.2643 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 2.1691 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 2.0618 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 1.6994 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 0.2763 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 1.3031 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -0.0745 -2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -0.8833 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 1.3069 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 3.4393 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 3.6358 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.159540 -3.633434 0.910468 0 M V30 2 C -0.604845 -2.277096 1.216945 0 M V30 3 C -1.298036 -1.716909 -0.039215 0 M V30 4 O -0.366395 -1.765530 -1.113155 0 M V30 5 C 0.100087 -0.614427 -1.788594 0 M V30 6 C 1.351885 0.040687 -1.147214 0 M V30 7 C 2.392694 -1.050356 -0.852719 0 M V30 8 C 3.689803 -0.449761 -0.308523 0 M V30 9 C 3.414496 0.383149 0.944939 0 M V30 10 C 2.398395 1.484038 0.635468 0 M V30 11 C 1.091397 0.885953 0.106422 0 M V30 12 C -1.045854 0.369542 -2.046770 0 M V30 13 C -1.814009 0.635686 -0.783464 0 VAL=3 M V30 14 C -1.935153 -0.362248 0.186969 0 VAL=3 M V30 15 C -2.685082 -0.112636 1.333466 0 VAL=3 M V30 16 C -3.292971 1.121838 1.537054 0 VAL=3 M V30 17 C -3.153773 2.115906 0.583048 0 VAL=3 M V30 18 O -3.714092 3.363776 0.703496 0 M V30 19 C -2.418251 1.872620 -0.581086 0 VAL=3 M V30 20 O -2.297411 2.854942 -1.515977 0 M V30 21 H 0.346891 -3.600186 0.030754 0 M V30 22 H 0.483730 -3.938983 1.632608 0 M V30 23 H 0.238325 -1.631225 1.502129 0 M V30 24 H -1.307598 -2.321224 2.053719 0 M V30 25 H -2.100399 -2.427353 -0.310708 0 M V30 26 H 0.438652 -1.001386 -2.764559 0 M V30 27 H 1.763430 0.709687 -1.917815 0 M V30 28 H 2.604332 -1.607244 -1.770943 0 M V30 29 H 1.982549 -1.757014 -0.124617 0 M V30 30 H 4.151535 0.183742 -1.074184 0 M V30 31 H 4.392643 -1.254310 -0.071513 0 M V30 32 H 4.346125 0.830243 1.304486 0 M V30 33 H 3.023759 -0.264332 1.737886 0 M V30 34 H 2.816381 2.169106 -0.110469 0 M V30 35 H 2.190922 2.061786 1.541412 0 M V30 36 H 0.400570 1.699393 -0.130391 0 M V30 37 H 0.632599 0.276326 0.889896 0 M V30 38 H -0.662242 1.303111 -2.465286 0 M V30 39 H -1.719951 -0.074548 -2.787460 0 M V30 40 H -2.816747 -0.883315 2.083516 0 M V30 41 H -3.874487 1.306863 2.433381 0 M V30 42 H -4.207811 3.439349 1.530102 0 M V30 43 H -2.776553 3.635774 -1.193507 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-904.086294	-63.599339
4b9a3b7c194f60b626f476b4dd7cf7fb43eee52b9537662452bedeba28af8b03	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -0.977 -4.012 0.679 C -0.944 -2.589 1.060 C -1.269 -1.807 -0.187 O -0.118 -1.882 -1.047 C 0.156 -0.676 -1.867 C 1.350 0.119 -1.184 C 2.221 -1.048 -0.515 C 3.381 -0.309 0.173 C 3.024 1.030 0.900 C 2.416 2.101 0.029 C 1.064 1.448 -0.359 C -1.142 0.187 -2.038 C -1.740 0.492 -0.702 C -1.759 -0.501 0.236 C -2.372 -0.158 1.432 C -2.974 1.068 1.703 C -2.922 2.045 0.701 O -3.507 3.231 0.891 C -2.268 1.800 -0.503 O -1.865 2.666 -1.396 H -0.497 -4.154 -0.203 H -0.618 -4.567 1.431 H 0.002 -2.366 1.494 H -1.728 -2.453 1.784 H -2.143 -2.395 -0.631 H 0.460 -1.198 -2.805 H 1.948 0.542 -2.070 H 2.675 -1.806 -1.183 H 1.590 -1.458 0.239 H 4.094 0.043 -0.528 H 3.925 -0.915 0.879 H 4.005 1.416 1.286 H 2.360 0.977 1.758 H 3.034 2.485 -0.759 H 2.229 3.032 0.570 H 0.525 2.133 -1.038 H 0.453 1.236 0.529 H -0.884 1.093 -2.440 H -1.862 -0.342 -2.684 H -2.559 -0.893 2.220 H -3.433 1.354 2.604 H -3.841 3.506 1.739 H -2.467 3.370 -1.496[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.9766 -4.0118 0.6785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 -2.5891 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -1.8072 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -1.8817 -1.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1556 -0.6761 -1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.1186 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -1.0480 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -0.3091 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 1.0298 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 2.1007 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 1.4481 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 0.1872 -2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 0.4923 -0.7019 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7592 -0.5014 0.2363 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3717 -0.1583 1.4319 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9737 1.0678 1.7032 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9222 2.0450 0.7013 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5075 3.2312 0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2684 1.8000 -0.5032 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8649 2.6662 -1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 -4.1539 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -4.5667 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3664 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -2.4526 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -2.3947 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 -1.1980 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 0.5423 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -1.8061 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 -1.4580 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 0.0429 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -0.9151 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0047 1.4157 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 0.9769 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 2.4849 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 3.0317 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 2.1331 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 1.2356 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 1.0929 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -0.3421 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -0.8928 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 1.3541 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 3.5063 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 3.3698 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.976560 -4.011850 0.678512 0 M V30 2 C -0.944304 -2.589096 1.060233 0 M V30 3 C -1.268689 -1.807164 -0.187411 0 M V30 4 O -0.118407 -1.881718 -1.046702 0 M V30 5 C 0.155635 -0.676099 -1.867016 0 M V30 6 C 1.349604 0.118561 -1.184097 0 M V30 7 C 2.220679 -1.047965 -0.515265 0 M V30 8 C 3.380743 -0.309103 0.173012 0 M V30 9 C 3.023528 1.029838 0.900480 0 M V30 10 C 2.415629 2.100745 0.028514 0 M V30 11 C 1.063608 1.448082 -0.358514 0 M V30 12 C -1.141578 0.187154 -2.037618 0 M V30 13 C -1.739520 0.492298 -0.701905 0 VAL=3 M V30 14 C -1.759170 -0.501406 0.236344 0 VAL=3 M V30 15 C -2.371746 -0.158306 1.431884 0 VAL=3 M V30 16 C -2.973670 1.067820 1.703190 0 VAL=3 M V30 17 C -2.922209 2.045001 0.701319 0 VAL=3 M V30 18 O -3.507451 3.231163 0.891065 0 M V30 19 C -2.268434 1.799990 -0.503243 0 VAL=3 M V30 20 O -1.864876 2.666159 -1.395967 0 M V30 21 H -0.496729 -4.153880 -0.203008 0 M V30 22 H -0.618468 -4.566718 1.431458 0 M V30 23 H 0.002041 -2.366441 1.494384 0 M V30 24 H -1.727715 -2.452563 1.783644 0 M V30 25 H -2.143113 -2.394738 -0.631075 0 M V30 26 H 0.460262 -1.198044 -2.804531 0 M V30 27 H 1.947886 0.542324 -2.069894 0 M V30 28 H 2.675422 -1.806124 -1.182545 0 M V30 29 H 1.590072 -1.457988 0.238946 0 M V30 30 H 4.093964 0.042852 -0.527914 0 M V30 31 H 3.924821 -0.915068 0.878683 0 M V30 32 H 4.004731 1.415737 1.286299 0 M V30 33 H 2.359773 0.976917 1.758328 0 M V30 34 H 3.034037 2.484887 -0.759206 0 M V30 35 H 2.229132 3.031683 0.569783 0 M V30 36 H 0.524838 2.133138 -1.037871 0 M V30 37 H 0.453215 1.235611 0.529347 0 M V30 38 H -0.884044 1.092930 -2.439830 0 M V30 39 H -1.862304 -0.342093 -2.684198 0 M V30 40 H -2.558613 -0.892813 2.219657 0 M V30 41 H -3.432662 1.354090 2.603919 0 M V30 42 H -3.841097 3.506319 1.738665 0 M V30 43 H -2.467017 3.369830 -1.496394 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-903.990633	-63.510857
079b0791e029e28d48fdc08acfcb4a9e23d533867e0c18840f74b0e4e7c67858	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -0.321 -3.725 0.750 C -1.387 -2.767 1.083 C -1.490 -1.890 -0.189 O -0.198 -1.899 -0.867 C 0.070 -0.729 -1.596 C 1.372 0.078 -0.974 C 2.427 -0.924 -0.615 C 3.770 -0.206 -0.318 C 3.755 0.931 0.720 C 2.517 1.862 0.402 C 1.279 1.003 0.217 C -1.024 0.165 -1.982 C -1.948 0.557 -0.871 C -2.212 -0.561 0.034 C -2.860 -0.220 1.225 C -3.180 1.094 1.552 C -3.147 2.115 0.618 O -3.264 3.544 0.828 C -2.414 1.781 -0.639 O -2.220 2.852 -1.467 H 0.490 -3.238 0.424 H -0.082 -4.306 1.553 H -1.272 -2.184 2.040 H -2.301 -3.301 1.195 H -2.218 -2.456 -0.902 H 0.509 -1.183 -2.556 H 1.589 0.782 -1.797 H 2.555 -1.758 -1.379 H 1.976 -1.407 0.223 H 3.915 0.328 -1.273 H 4.653 -0.860 -0.172 H 4.709 1.453 0.558 H 3.578 0.561 1.710 H 2.551 2.338 -0.482 H 2.329 2.659 1.149 H 0.414 1.718 -0.011 H 1.081 0.473 1.129 H -0.693 1.074 -2.374 H -1.727 -0.335 -2.653 H -3.137 -0.971 1.960 H -3.458 1.438 2.534 H -3.992 3.450 1.556 H -2.019 3.613 -0.914[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.3209 -3.7249 0.7499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 -2.7669 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -1.8899 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -1.8992 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -0.7289 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 0.0783 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -0.9239 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 -0.2062 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 0.9312 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 1.8619 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.0030 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 0.1655 -1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 0.5568 -0.8710 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2121 -0.5612 0.0341 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8596 -0.2205 1.2250 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1805 1.0941 1.5516 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1472 2.1146 0.6182 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2644 3.5439 0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 1.7808 -0.6386 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2197 2.8516 -1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 -3.2383 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -4.3056 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -2.1839 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -3.3013 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -2.4561 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -1.1827 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 0.7821 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -1.7581 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -1.4072 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9151 0.3276 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -0.8599 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 1.4528 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 0.5607 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 2.3382 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 2.6589 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 1.7176 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 0.4733 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 1.0735 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -0.3351 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -0.9712 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 1.4375 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 3.4498 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 3.6129 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.320870 -3.724900 0.749905 0 M V30 2 C -1.387269 -2.766925 1.082843 0 M V30 3 C -1.489679 -1.889892 -0.189323 0 M V30 4 O -0.198156 -1.899166 -0.867199 0 M V30 5 C 0.070223 -0.728881 -1.595884 0 M V30 6 C 1.372362 0.078295 -0.974388 0 M V30 7 C 2.427045 -0.923899 -0.614631 0 M V30 8 C 3.769774 -0.206181 -0.317961 0 M V30 9 C 3.755256 0.931184 0.719755 0 M V30 10 C 2.516552 1.861856 0.402077 0 M V30 11 C 1.278742 1.002960 0.217332 0 M V30 12 C -1.024246 0.165474 -1.981818 0 M V30 13 C -1.947701 0.556782 -0.870999 0 VAL=3 M V30 14 C -2.212082 -0.561156 0.034142 0 VAL=3 M V30 15 C -2.859582 -0.220487 1.225038 0 VAL=3 M V30 16 C -3.180496 1.094070 1.551636 0 VAL=3 M V30 17 C -3.147215 2.114579 0.618153 0 VAL=3 M V30 18 O -3.264387 3.543944 0.827587 0 M V30 19 C -2.414142 1.780775 -0.638624 0 VAL=3 M V30 20 O -2.219730 2.851627 -1.466702 0 M V30 21 H 0.489656 -3.238338 0.424169 0 M V30 22 H -0.082466 -4.305619 1.552552 0 M V30 23 H -1.271526 -2.183889 2.039530 0 M V30 24 H -2.301325 -3.301300 1.194787 0 M V30 25 H -2.218443 -2.456131 -0.901694 0 M V30 26 H 0.508901 -1.182733 -2.555738 0 M V30 27 H 1.589255 0.782123 -1.797034 0 M V30 28 H 2.555200 -1.758136 -1.378524 0 M V30 29 H 1.975971 -1.407164 0.222606 0 M V30 30 H 3.915133 0.327625 -1.273093 0 M V30 31 H 4.653123 -0.859933 -0.172217 0 M V30 32 H 4.709262 1.452762 0.557584 0 M V30 33 H 3.577916 0.560715 1.710348 0 M V30 34 H 2.550565 2.338234 -0.481636 0 M V30 35 H 2.328742 2.658876 1.148814 0 M V30 36 H 0.414451 1.717650 -0.010948 0 M V30 37 H 1.081337 0.473268 1.129432 0 M V30 38 H -0.693417 1.073510 -2.374497 0 M V30 39 H -1.727177 -0.335089 -2.652649 0 M V30 40 H -3.137116 -0.971208 1.960460 0 M V30 41 H -3.457817 1.437537 2.533755 0 M V30 42 H -3.991734 3.449776 1.556364 0 M V30 43 H -2.018663 3.612862 -0.913792 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-903.968375	-63.486658
59e317c8dcee4fc673aeb4c7826047ed74f13f3709012783f7b888208ada191c	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -0.215 -3.571 1.078 C -1.205 -2.493 1.248 C -1.400 -1.786 -0.157 O -0.081 -1.543 -0.591 C 0.169 -0.740 -1.696 C 1.403 0.124 -1.228 C 2.534 -0.901 -1.064 C 3.765 -0.156 -0.512 C 3.207 0.575 0.748 C 2.148 1.676 0.410 C 0.847 0.965 -0.118 C -1.027 0.101 -2.019 C -1.785 0.510 -0.746 C -2.164 -0.546 0.038 C -3.063 -0.256 1.033 C -3.530 1.002 1.289 C -2.980 2.069 0.680 O -3.312 3.332 0.951 C -2.093 1.832 -0.415 O -1.729 2.854 -1.206 H 0.617 -3.057 0.868 H -0.155 -4.095 1.964 H -0.881 -1.875 2.021 H -2.152 -2.870 1.569 H -1.971 -2.418 -0.921 H 0.514 -1.336 -2.502 H 1.692 0.794 -2.033 H 2.662 -1.386 -2.001 H 2.166 -1.695 -0.374 H 4.133 0.525 -1.218 H 4.450 -0.934 -0.275 H 4.165 0.861 1.172 H 2.671 -0.091 1.382 H 2.500 2.424 -0.290 H 2.003 2.281 1.269 H 0.175 1.644 -0.568 H 0.357 0.431 0.738 H -0.621 0.946 -2.526 H -1.759 -0.340 -2.713 H -3.376 -0.961 1.818 H -4.102 1.086 2.183 H -3.780 3.457 1.777 H -1.838 3.765 -0.826[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.2152 -3.5711 1.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -2.4926 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -1.7859 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -1.5434 -0.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -0.7401 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 0.1237 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -0.9012 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 -0.1556 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 0.5754 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 1.6756 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 0.9653 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 0.1006 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 0.5097 -0.7458 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1644 -0.5462 0.0380 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0628 -0.2565 1.0333 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5301 1.0022 1.2889 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9795 2.0693 0.6800 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3124 3.3322 0.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 1.8319 -0.4153 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7293 2.8539 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -3.0568 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 -4.0951 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -1.8753 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -2.8700 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 -2.4181 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -1.3364 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.7943 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -1.3862 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 -1.6948 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 0.5245 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.9338 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1652 0.8611 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -0.0906 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 2.4240 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 2.2813 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 1.6442 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 0.4310 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 0.9464 -2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 -0.3398 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -0.9607 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 1.0857 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 3.4566 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 3.7647 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.215162 -3.571132 1.078007 0 M V30 2 C -1.205116 -2.492647 1.248023 0 M V30 3 C -1.399725 -1.785903 -0.156874 0 M V30 4 O -0.081034 -1.543355 -0.590732 0 M V30 5 C 0.169270 -0.740115 -1.696472 0 M V30 6 C 1.402868 0.123673 -1.228455 0 M V30 7 C 2.533529 -0.901246 -1.064280 0 M V30 8 C 3.764520 -0.155634 -0.512330 0 M V30 9 C 3.206534 0.575439 0.747654 0 M V30 10 C 2.148056 1.675585 0.409792 0 M V30 11 C 0.847242 0.965303 -0.117664 0 M V30 12 C -1.027303 0.100633 -2.019020 0 M V30 13 C -1.784834 0.509729 -0.745819 0 VAL=3 M V30 14 C -2.164415 -0.546241 0.038045 0 VAL=3 M V30 15 C -3.062833 -0.256462 1.033302 0 VAL=3 M V30 16 C -3.530113 1.002157 1.288936 0 VAL=3 M V30 17 C -2.979527 2.069277 0.680015 0 VAL=3 M V30 18 O -3.312424 3.332240 0.950838 0 M V30 19 C -2.093032 1.831912 -0.415314 0 VAL=3 M V30 20 O -1.729254 2.853883 -1.206292 0 M V30 21 H 0.616706 -3.056762 0.867871 0 M V30 22 H -0.154671 -4.095087 1.964087 0 M V30 23 H -0.880760 -1.875263 2.021392 0 M V30 24 H -2.151606 -2.870012 1.569007 0 M V30 25 H -1.970650 -2.418098 -0.920914 0 M V30 26 H 0.513536 -1.336410 -2.502153 0 M V30 27 H 1.691776 0.794301 -2.032608 0 M V30 28 H 2.662305 -1.386175 -2.000818 0 M V30 29 H 2.165677 -1.694818 -0.374193 0 M V30 30 H 4.132678 0.524509 -1.218020 0 M V30 31 H 4.449509 -0.933762 -0.274875 0 M V30 32 H 4.165189 0.861063 1.171527 0 M V30 33 H 2.670634 -0.090635 1.382326 0 M V30 34 H 2.499793 2.423988 -0.289857 0 M V30 35 H 2.003031 2.281285 1.269082 0 M V30 36 H 0.174791 1.644216 -0.568011 0 M V30 37 H 0.356576 0.430952 0.737861 0 M V30 38 H -0.620590 0.946425 -2.525537 0 M V30 39 H -1.758783 -0.339766 -2.712787 0 M V30 40 H -3.376243 -0.960657 1.818322 0 M V30 41 H -4.101788 1.085656 2.183111 0 M V30 42 H -3.780417 3.456567 1.777167 0 M V30 43 H -1.837889 3.764652 -0.826483 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-903.992132	-63.514091
ed9cc184852d3ee82bf045dc2ec4ba7f76b02fbe4efa797440bc450bf4df4b40	[H].[H]NC([H])([H])C1([H])OC([H])(C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C2C(O[H])C(O[H])C([H])C([H])C21	[XYZ] 43 H23 C16 N1 O3 N -0.546 -3.863 0.787 C -0.693 -2.467 1.205 C -1.250 -1.681 -0.040 O -0.180 -1.691 -0.973 C 0.146 -0.568 -1.743 C 1.384 0.154 -1.130 C 2.428 -0.959 -0.858 C 3.742 -0.293 -0.383 C 3.456 0.310 0.936 C 2.409 1.418 0.694 C 1.066 0.888 0.159 C -1.073 0.324 -2.076 C -1.793 0.622 -0.797 C -1.789 -0.292 0.276 C -2.500 -0.001 1.440 C -3.102 1.226 1.633 C -3.086 2.131 0.549 O -3.822 3.300 0.646 C -2.458 1.875 -0.651 O -2.519 2.801 -1.678 H 0.361 -3.758 0.112 H -0.354 -4.516 1.774 H 0.321 -1.991 1.478 H -1.436 -2.427 2.027 H -2.172 -2.264 -0.394 H 0.436 -1.012 -2.725 H 1.643 0.919 -1.859 H 2.573 -1.654 -1.730 H 2.019 -1.672 -0.113 H 4.064 0.485 -1.077 H 4.584 -0.990 -0.348 H 4.337 0.755 1.342 H 3.077 -0.411 1.714 H 2.809 2.113 -0.041 H 2.249 2.002 1.630 H 0.382 1.694 0.002 H 0.634 0.174 0.870 H -0.781 1.302 -2.504 H -1.708 -0.213 -2.756 H -2.591 -0.685 2.237 H -3.557 1.572 2.590 H -4.271 3.336 1.486 H -2.891 3.651 -1.319[\XYZ]	[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.5463 -3.8625 0.7871 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6932 -2.4665 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -1.6809 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 -1.6905 -0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 -0.5680 -1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 0.1539 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 -0.9595 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 -0.2927 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 0.3100 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 1.4180 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 0.8881 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 0.3241 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 0.6220 -0.7966 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7895 -0.2923 0.2760 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5000 -0.0007 1.4402 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1019 1.2260 1.6328 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0863 2.1305 0.5489 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8221 3.2999 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 1.8748 -0.6513 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5189 2.8013 -1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 -3.7577 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -4.5164 1.7738 H 0 0 0 0 0 15 0 0 0 0 0 0 0.3211 -1.9906 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -2.4269 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -2.2637 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -1.0122 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 0.9191 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 -1.6539 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 -1.6721 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 0.4850 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 -0.9896 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 0.7545 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 -0.4113 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 2.1126 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 2.0020 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 1.6941 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 0.1745 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 1.3019 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -0.2133 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -0.6850 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 1.5725 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2712 3.3362 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 3.6513 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.546291 -3.862513 0.787121 0 VAL=2 M V30 2 C -0.693217 -2.466525 1.205029 0 M V30 3 C -1.249984 -1.680912 -0.039900 0 M V30 4 O -0.180441 -1.690528 -0.972827 0 M V30 5 C 0.145821 -0.567965 -1.742714 0 M V30 6 C 1.384485 0.153942 -1.130149 0 M V30 7 C 2.428084 -0.959460 -0.858307 0 M V30 8 C 3.741976 -0.292733 -0.382912 0 M V30 9 C 3.455659 0.310037 0.936034 0 M V30 10 C 2.409170 1.417963 0.693698 0 M V30 11 C 1.065593 0.888093 0.159123 0 M V30 12 C -1.072702 0.324092 -2.075989 0 M V30 13 C -1.793489 0.621957 -0.796613 0 VAL=3 M V30 14 C -1.789485 -0.292260 0.276049 0 VAL=3 M V30 15 C -2.500042 -0.000685 1.440175 0 VAL=3 M V30 16 C -3.101871 1.226044 1.632823 0 VAL=3 M V30 17 C -3.086339 2.130526 0.548928 0 VAL=3 M V30 18 O -3.822101 3.299933 0.646392 0 M V30 19 C -2.458448 1.874838 -0.651295 0 VAL=3 M V30 20 O -2.518932 2.801303 -1.677989 0 M V30 21 H 0.360695 -3.757737 0.111604 0 M V30 22 H -0.354392 -4.516426 1.773826 0 VAL=-1 M V30 23 H 0.321079 -1.990629 1.477964 0 M V30 24 H -1.435799 -2.426940 2.026686 0 M V30 25 H -2.171801 -2.263747 -0.393567 0 M V30 26 H 0.436390 -1.012223 -2.725436 0 M V30 27 H 1.643199 0.919075 -1.858588 0 M V30 28 H 2.572764 -1.653892 -1.729564 0 M V30 29 H 2.018682 -1.672102 -0.113056 0 M V30 30 H 4.064312 0.484970 -1.076647 0 M V30 31 H 4.583698 -0.989610 -0.348308 0 M V30 32 H 4.336507 0.754516 1.342048 0 M V30 33 H 3.076720 -0.411338 1.713876 0 M V30 34 H 2.808543 2.112619 -0.041298 0 M V30 35 H 2.249220 2.002000 1.630425 0 M V30 36 H 0.381515 1.694073 0.001755 0 M V30 37 H 0.633525 0.174459 0.869571 0 M V30 38 H -0.780882 1.301897 -2.504404 0 M V30 39 H -1.708397 -0.213294 -2.755811 0 M V30 40 H -2.590990 -0.685000 2.236612 0 M V30 41 H -3.556825 1.572495 2.589646 0 M V30 42 H -4.271191 3.336158 1.486359 0 M V30 43 H -2.891332 3.651266 -1.319307 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 2 3 M V30 4 1 2 23 M V30 5 1 2 24 M V30 6 1 3 4 M V30 7 1 3 14 M V30 8 1 3 25 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 12 M V30 12 1 5 26 M V30 13 1 6 7 M V30 14 1 6 11 M V30 15 1 6 27 M V30 16 1 7 8 M V30 17 1 7 28 M V30 18 1 7 29 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 8 31 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 9 33 M V30 25 1 10 11 M V30 26 1 10 34 M V30 27 1 10 35 M V30 28 1 11 36 M V30 29 1 11 37 M V30 30 1 12 13 M V30 31 1 12 38 M V30 32 1 12 39 M V30 33 1 13 14 M V30 34 1 13 19 M V30 35 1 14 15 M V30 36 1 15 16 M V30 37 1 15 40 M V30 38 1 16 17 M V30 39 1 16 41 M V30 40 1 17 18 M V30 41 1 17 19 M V30 42 1 18 42 M V30 43 1 19 20 M V30 44 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-904.013578	-63.537742
c69a9d998d4fbfadfc949d7753ee2ed16538d7a75dfe8abf69897c2484138267	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -0.070 -3.579 0.938 C -0.521 -2.216 1.240 C -1.263 -1.725 -0.030 O -0.337 -1.799 -1.126 C 0.077 -0.661 -1.790 C 1.368 -0.004 -1.223 C 2.368 -1.135 -0.818 C 3.623 -0.632 -0.120 C 3.295 0.432 0.973 C 2.417 1.621 0.426 C 1.133 1.015 -0.112 C -1.061 0.339 -2.035 C -1.809 0.668 -0.774 C -1.948 -0.396 0.155 C -2.794 -0.172 1.224 C -3.449 1.015 1.484 C -3.179 2.078 0.657 O -3.698 3.354 0.750 C -2.382 1.911 -0.506 O -2.183 2.995 -1.351 H 0.414 -3.452 0.046 H 0.581 -3.888 1.638 H 0.305 -1.532 1.425 H -1.174 -2.296 2.147 H -2.007 -2.454 -0.338 H 0.287 -0.994 -2.823 H 1.845 0.513 -2.131 H 2.648 -1.709 -1.727 H 1.868 -1.849 -0.116 H 4.213 -0.148 -0.951 H 4.187 -1.504 0.305 H 4.205 0.847 1.427 H 2.794 -0.019 1.893 H 2.999 2.197 -0.352 H 2.231 2.367 1.248 H 0.422 1.767 -0.536 H 0.638 0.455 0.740 H -0.633 1.241 -2.555 H -1.754 -0.103 -2.787 H -2.920 -0.977 1.956 H -4.103 1.025 2.365 H -4.080 3.543 1.639 H -2.630 3.789 -1.083[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.0699 -3.5787 0.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 -2.2162 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 -1.7254 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 -1.7990 -1.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -0.6605 -1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 -0.0045 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -1.1354 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.6323 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 0.4322 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 1.6212 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 1.0151 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 0.3390 -2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 0.6676 -0.7744 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9479 -0.3959 0.1554 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7936 -0.1724 1.2241 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4490 1.0146 1.4840 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1787 2.0784 0.6568 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6983 3.3541 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 1.9108 -0.5058 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1828 2.9947 -1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 -3.4521 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -3.8879 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 -1.5324 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 -2.2962 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -2.4539 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -0.9935 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 0.5126 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -1.7087 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -1.8495 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 -0.1485 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -1.5036 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 0.8468 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -0.0187 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 2.1967 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 2.3671 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 1.7673 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 0.4552 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 1.2411 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 -0.1030 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 -0.9768 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 1.0251 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 3.5431 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 3.7892 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.069888 -3.578704 0.937717 0 M V30 2 C -0.521190 -2.216183 1.240340 0 M V30 3 C -1.263286 -1.725412 -0.029513 0 M V30 4 O -0.337365 -1.798951 -1.126496 0 M V30 5 C 0.077460 -0.660546 -1.790396 0 M V30 6 C 1.368135 -0.004463 -1.222895 0 M V30 7 C 2.368415 -1.135435 -0.817673 0 M V30 8 C 3.622562 -0.632284 -0.120090 0 M V30 9 C 3.294581 0.432153 0.972582 0 M V30 10 C 2.416859 1.621191 0.425878 0 M V30 11 C 1.132594 1.015051 -0.112454 0 M V30 12 C -1.060944 0.338993 -2.035140 0 M V30 13 C -1.808817 0.667617 -0.774431 0 VAL=3 M V30 14 C -1.947858 -0.395925 0.155432 0 VAL=3 M V30 15 C -2.793635 -0.172445 1.224084 0 VAL=3 M V30 16 C -3.449032 1.014648 1.483951 0 VAL=3 M V30 17 C -3.178736 2.078384 0.656799 0 VAL=3 M V30 18 O -3.698289 3.354136 0.749668 0 M V30 19 C -2.382497 1.910848 -0.505752 0 VAL=3 M V30 20 O -2.182804 2.994747 -1.350979 0 M V30 21 H 0.414248 -3.452100 0.046114 0 M V30 22 H 0.580602 -3.887920 1.637901 0 M V30 23 H 0.305260 -1.532382 1.425438 0 M V30 24 H -1.174312 -2.296225 2.147308 0 M V30 25 H -2.006949 -2.453935 -0.338120 0 M V30 26 H 0.287217 -0.993518 -2.822631 0 M V30 27 H 1.844986 0.512627 -2.131266 0 M V30 28 H 2.648452 -1.708661 -1.727281 0 M V30 29 H 1.868335 -1.849476 -0.116045 0 M V30 30 H 4.213315 -0.148472 -0.950522 0 M V30 31 H 4.186881 -1.503641 0.305423 0 M V30 32 H 4.205280 0.846772 1.427314 0 M V30 33 H 2.794382 -0.018664 1.892786 0 M V30 34 H 2.999083 2.196733 -0.351516 0 M V30 35 H 2.230750 2.367083 1.248188 0 M V30 36 H 0.422423 1.767346 -0.536255 0 M V30 37 H 0.637613 0.455231 0.739950 0 M V30 38 H -0.633358 1.241109 -2.555490 0 M V30 39 H -1.753866 -0.102982 -2.786926 0 M V30 40 H -2.920288 -0.976777 1.955702 0 M V30 41 H -4.103041 1.025131 2.364503 0 M V30 42 H -4.079918 3.543124 1.639193 0 M V30 43 H -2.629594 3.789242 -1.082799 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-904.052124	-63.567583
972e796264325965e28a4ccc59a2ce0242e18aa4e16b5fd2f23e71db2cc4a62c	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N 0.008 -3.456 0.951 C -0.507 -2.092 1.238 C -1.292 -1.636 -0.019 O -0.507 -1.732 -1.169 C 0.096 -0.616 -1.769 C 1.379 -0.020 -1.148 C 2.419 -1.102 -0.880 C 3.737 -0.509 -0.415 C 3.521 0.158 0.904 C 2.514 1.277 0.738 C 1.173 0.741 0.144 C -0.929 0.486 -1.965 C -1.725 0.735 -0.727 C -1.907 -0.260 0.199 C -2.749 -0.098 1.280 C -3.338 1.140 1.535 C -3.241 2.113 0.613 O -4.024 3.302 0.586 C -2.469 1.905 -0.524 O -2.404 2.792 -1.530 H 0.517 -3.279 0.089 H 0.737 -3.680 1.642 H 0.263 -1.317 1.437 H -1.273 -2.145 2.049 H -2.148 -2.353 -0.188 H 0.350 -0.910 -2.777 H 1.831 0.701 -1.836 H 2.543 -1.751 -1.722 H 1.999 -1.821 -0.153 H 4.049 0.197 -1.195 H 4.541 -1.320 -0.321 H 4.406 0.721 1.312 H 3.129 -0.488 1.700 H 2.868 2.087 -0.007 H 2.322 1.704 1.731 H 0.562 1.636 -0.023 H 0.662 0.080 0.894 H -0.405 1.413 -2.332 H -1.608 0.268 -2.785 H -2.965 -1.048 1.855 H -3.965 1.273 2.449 H -4.557 3.498 1.406 H -2.842 3.637 -1.242[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 0.0084 -3.4565 0.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -2.0917 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -1.6363 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 -1.7323 -1.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -0.6157 -1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -0.0203 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 -1.1023 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 -0.5093 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 0.1576 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.2770 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 0.7408 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.4863 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 0.7347 -0.7271 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9072 -0.2603 0.1986 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7494 -0.0975 1.2798 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3381 1.1398 1.5347 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2408 2.1130 0.6135 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0243 3.3020 0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 1.9055 -0.5242 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4038 2.7915 -1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -3.2794 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 -3.6801 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 -1.3167 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -2.1451 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -2.3531 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 -0.9101 -2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 0.7015 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 -1.7510 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 -1.8210 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 0.1968 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.3195 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 0.7210 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -0.4876 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.0869 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 1.7038 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 1.6356 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 0.0801 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 1.4133 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 0.2676 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 -1.0476 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 1.2727 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 3.4984 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8416 3.6369 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.008412 -3.456453 0.951020 0 M V30 2 C -0.507110 -2.091681 1.237946 0 M V30 3 C -1.292051 -1.636327 -0.018873 0 M V30 4 O -0.506565 -1.732302 -1.168925 0 M V30 5 C 0.095548 -0.615738 -1.769308 0 M V30 6 C 1.379264 -0.020300 -1.148119 0 M V30 7 C 2.419229 -1.102291 -0.879984 0 M V30 8 C 3.736527 -0.509285 -0.415004 0 M V30 9 C 3.521077 0.157579 0.904218 0 M V30 10 C 2.513919 1.276995 0.737663 0 M V30 11 C 1.173227 0.740789 0.143667 0 M V30 12 C -0.928818 0.486336 -1.964518 0 M V30 13 C -1.725478 0.734728 -0.727108 0 VAL=3 M V30 14 C -1.907240 -0.260345 0.198596 0 VAL=3 M V30 15 C -2.749359 -0.097515 1.279847 0 VAL=3 M V30 16 C -3.338148 1.139783 1.534709 0 VAL=3 M V30 17 C -3.240770 2.113017 0.613450 0 VAL=3 M V30 18 O -4.024323 3.301968 0.585615 0 M V30 19 C -2.469360 1.905476 -0.524218 0 VAL=3 M V30 20 O -2.403791 2.791545 -1.530418 0 M V30 21 H 0.517463 -3.279390 0.088756 0 M V30 22 H 0.736569 -3.680102 1.641901 0 M V30 23 H 0.262568 -1.316720 1.437173 0 M V30 24 H -1.272614 -2.145057 2.049093 0 M V30 25 H -2.148125 -2.353070 -0.187578 0 M V30 26 H 0.349705 -0.910133 -2.777487 0 M V30 27 H 1.830582 0.701484 -1.836082 0 M V30 28 H 2.543094 -1.750960 -1.721721 0 M V30 29 H 1.998719 -1.821026 -0.152800 0 M V30 30 H 4.049385 0.196812 -1.194546 0 M V30 31 H 4.541139 -1.319523 -0.320587 0 M V30 32 H 4.406033 0.720953 1.311730 0 M V30 33 H 3.129458 -0.487622 1.699831 0 M V30 34 H 2.867977 2.086864 -0.007190 0 M V30 35 H 2.321679 1.703791 1.730807 0 M V30 36 H 0.562283 1.635650 -0.023470 0 M V30 37 H 0.661839 0.080068 0.894222 0 M V30 38 H -0.404797 1.413267 -2.332080 0 M V30 39 H -1.608312 0.267564 -2.784500 0 M V30 40 H -2.964797 -1.047574 1.855162 0 M V30 41 H -3.965452 1.272670 2.448582 0 M V30 42 H -4.557120 3.498398 1.405865 0 M V30 43 H -2.841560 3.636908 -1.242065 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-904.038761	-63.555613
b8bdaeb6631120d669cedc004bca5d8e0b9c7efdcfb431d2177fbb0c0eb7a0e6	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -0.791 -1.219 2.412 C -1.077 -2.174 1.345 C -1.092 -1.432 -0.002 O 0.235 -0.966 -0.208 C 0.404 0.266 -0.883 C 1.917 0.518 -1.020 C 2.491 -0.434 -2.085 C 4.006 -0.571 -1.928 C 4.357 -1.272 -0.605 C 3.282 -1.031 0.464 C 2.662 0.360 0.321 C -0.322 1.379 -0.111 C -1.781 1.010 -0.015 C -2.141 -0.341 -0.005 C -3.485 -0.699 0.027 C -4.482 0.266 0.062 C -4.132 1.608 0.066 O -5.086 2.574 0.100 C -2.781 1.975 0.024 O -2.531 3.327 0.023 H -0.624 -1.731 3.271 H 0.068 -0.736 2.165 H -2.052 -2.635 1.525 H -0.313 -2.964 1.299 H -1.339 -2.160 -0.798 H -0.039 0.205 -1.895 H 2.043 1.552 -1.371 H 2.026 -1.420 -1.987 H 2.252 -0.050 -3.081 H 4.461 0.425 -1.956 H 4.413 -1.142 -2.767 H 4.457 -2.349 -0.773 H 5.324 -0.903 -0.250 H 3.726 -1.132 1.459 H 2.492 -1.782 0.377 H 1.974 0.529 1.154 H 3.451 1.117 0.389 H 0.107 1.475 0.892 H -0.189 2.333 -0.631 H -3.762 -1.748 0.021 H -5.528 -0.013 0.088 H -4.641 3.437 0.096 H -1.582 3.504 0.006[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.7910 -1.2189 2.4116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 -2.1737 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -1.4319 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 -0.9658 -0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 0.2665 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 0.5181 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -0.4345 -2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 -0.5707 -1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 -1.2717 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 -1.0310 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 0.3603 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 1.3787 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 1.0100 -0.0149 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1409 -0.3406 -0.0048 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4846 -0.6994 0.0267 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4818 0.2663 0.0619 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1324 1.6079 0.0663 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0859 2.5739 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 1.9751 0.0241 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5312 3.3271 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -1.7315 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -0.7361 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -2.6346 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -2.9643 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -2.1601 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 0.2050 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 1.5516 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 -1.4202 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -0.0505 -3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4611 0.4254 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -1.1416 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4570 -2.3486 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 -0.9030 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -1.1316 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -1.7824 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 0.5293 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 1.1170 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 1.4749 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 2.3333 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 -1.7480 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 -0.0126 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 3.4374 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 3.5045 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.790977 -1.218856 2.411598 0 M V30 2 C -1.076895 -2.173676 1.344873 0 M V30 3 C -1.091790 -1.431945 -0.001843 0 M V30 4 O 0.235259 -0.965763 -0.207828 0 M V30 5 C 0.403622 0.266481 -0.882683 0 M V30 6 C 1.916580 0.518050 -1.020405 0 M V30 7 C 2.491253 -0.434471 -2.084916 0 M V30 8 C 4.006160 -0.570695 -1.927822 0 M V30 9 C 4.356709 -1.271734 -0.605483 0 M V30 10 C 3.281774 -1.030976 0.463749 0 M V30 11 C 2.662418 0.360332 0.320958 0 M V30 12 C -0.321894 1.378655 -0.110699 0 M V30 13 C -1.780949 1.010017 -0.014892 0 VAL=3 M V30 14 C -2.140894 -0.340584 -0.004763 0 VAL=3 M V30 15 C -3.484637 -0.699374 0.026680 0 VAL=3 M V30 16 C -4.481848 0.266313 0.061862 0 VAL=3 M V30 17 C -4.132370 1.607873 0.066302 0 VAL=3 M V30 18 O -5.085872 2.573924 0.100157 0 M V30 19 C -2.781055 1.975111 0.024081 0 VAL=3 M V30 20 O -2.531248 3.327058 0.022637 0 M V30 21 H -0.623729 -1.731454 3.270763 0 M V30 22 H 0.068179 -0.736128 2.164507 0 M V30 23 H -2.052477 -2.634614 1.524722 0 M V30 24 H -0.312830 -2.964337 1.299277 0 M V30 25 H -1.338593 -2.160128 -0.797580 0 M V30 26 H -0.038823 0.204975 -1.895376 0 M V30 27 H 2.042914 1.551571 -1.370760 0 M V30 28 H 2.025629 -1.420234 -1.986961 0 M V30 29 H 2.252048 -0.050463 -3.081179 0 M V30 30 H 4.461092 0.425365 -1.955678 0 M V30 31 H 4.413293 -1.141626 -2.767256 0 M V30 32 H 4.456978 -2.348576 -0.772627 0 M V30 33 H 5.323858 -0.902953 -0.249589 0 M V30 34 H 3.725797 -1.131589 1.458584 0 M V30 35 H 2.491869 -1.782395 0.376902 0 M V30 36 H 1.974401 0.529350 1.153974 0 M V30 37 H 3.451042 1.117021 0.389026 0 M V30 38 H 0.107054 1.474860 0.891573 0 M V30 39 H -0.188689 2.333273 -0.630619 0 M V30 40 H -3.761824 -1.747979 0.020724 0 M V30 41 H -5.527705 -0.012577 0.087620 0 M V30 42 H -4.640963 3.437443 0.096473 0 M V30 43 H -1.581591 3.504477 0.006224 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-904.082397	-63.595086
bc6c6f8ecc1b8e175217e2e670a43c61f0329c6d39fa967a8d1fcc65088b1d2d	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -1.478 -2.050 2.178 C -1.249 -2.482 0.869 C -1.107 -1.300 -0.195 O 0.215 -0.736 -0.024 C 0.445 0.246 -1.012 C 1.983 0.377 -1.107 C 2.389 -0.974 -1.735 C 3.925 -0.955 -1.792 C 4.661 -0.579 -0.442 C 3.606 -0.529 0.627 C 2.742 0.697 0.196 C -0.397 1.447 -0.738 C -1.753 0.963 -0.273 C -2.182 -0.305 0.036 C -3.504 -0.647 0.449 C -4.434 0.380 0.589 C -4.045 1.697 0.371 O -5.028 2.637 0.438 C -2.705 1.999 -0.067 O -2.357 3.370 -0.240 H -1.649 -2.902 2.644 H -0.640 -1.634 2.447 H -2.001 -3.178 0.552 H -0.394 -3.095 0.843 H -1.182 -1.685 -1.270 H 0.212 -0.207 -1.972 H 2.391 0.966 -1.969 H 1.917 -1.810 -1.259 H 2.154 -0.968 -2.819 H 4.026 -0.187 -2.521 H 4.329 -1.930 -2.065 H 5.572 -1.122 -0.250 H 5.075 0.408 -0.424 H 4.029 -0.270 1.582 H 3.050 -1.437 0.799 H 1.923 0.793 0.911 H 3.377 1.523 0.146 H 0.047 2.046 0.074 H -0.492 2.034 -1.665 H -3.738 -1.642 0.813 H -5.477 0.147 0.798 H -4.571 3.507 0.317 H -1.557 3.456 -0.769[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -1.4785 -2.0505 2.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -2.4820 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.3005 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -0.7356 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 0.2465 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 0.3773 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -0.9735 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 -0.9551 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 -0.5789 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -0.5285 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 0.6972 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 1.4469 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 0.9631 -0.2733 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1816 -0.3049 0.0355 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5039 -0.6468 0.4488 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4341 0.3797 0.5889 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0450 1.6965 0.3706 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0284 2.6366 0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.9986 -0.0670 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3572 3.3702 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -2.9022 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 -1.6341 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -3.1784 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -3.0946 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -1.6846 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -0.2073 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 0.9663 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -1.8102 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 -0.9676 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 -0.1869 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 -1.9302 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 -1.1216 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 0.4077 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 -0.2704 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -1.4374 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 0.7927 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 1.5235 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 2.0462 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 2.0340 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -1.6419 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4768 0.1472 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 3.5070 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 3.4562 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.478479 -2.050492 2.177896 0 M V30 2 C -1.249330 -2.482027 0.868652 0 M V30 3 C -1.107352 -1.300484 -0.195007 0 M V30 4 O 0.214534 -0.735563 -0.023790 0 M V30 5 C 0.445455 0.246491 -1.011880 0 M V30 6 C 1.982866 0.377274 -1.106857 0 M V30 7 C 2.389203 -0.973535 -1.735029 0 M V30 8 C 3.924910 -0.955136 -1.792182 0 M V30 9 C 4.660747 -0.578874 -0.442391 0 M V30 10 C 3.605628 -0.528514 0.626537 0 M V30 11 C 2.741984 0.697247 0.195899 0 M V30 12 C -0.397428 1.446858 -0.737699 0 M V30 13 C -1.752513 0.963126 -0.273316 0 VAL=3 M V30 14 C -2.181567 -0.304909 0.035502 0 VAL=3 M V30 15 C -3.503908 -0.646752 0.448767 0 VAL=3 M V30 16 C -4.434145 0.379670 0.588877 0 VAL=3 M V30 17 C -4.045000 1.696541 0.370562 0 VAL=3 M V30 18 O -5.028394 2.636583 0.438383 0 M V30 19 C -2.705183 1.998585 -0.066952 0 VAL=3 M V30 20 O -2.357162 3.370197 -0.239730 0 M V30 21 H -1.648754 -2.902160 2.643812 0 M V30 22 H -0.640492 -1.634105 2.446592 0 M V30 23 H -2.001090 -3.178435 0.552132 0 M V30 24 H -0.394196 -3.094552 0.842928 0 M V30 25 H -1.181803 -1.684566 -1.270015 0 M V30 26 H 0.211814 -0.207344 -1.971592 0 M V30 27 H 2.391395 0.966288 -1.968507 0 M V30 28 H 1.916657 -1.810234 -1.258541 0 M V30 29 H 2.154454 -0.967619 -2.818724 0 M V30 30 H 4.026483 -0.186897 -2.521227 0 M V30 31 H 4.328657 -1.930234 -2.065207 0 M V30 32 H 5.572328 -1.121611 -0.250266 0 M V30 33 H 5.074994 0.407680 -0.423517 0 M V30 34 H 4.028646 -0.270409 1.582316 0 M V30 35 H 3.050287 -1.437397 0.799375 0 M V30 36 H 1.923362 0.792667 0.911025 0 M V30 37 H 3.377109 1.523467 0.145689 0 M V30 38 H 0.046878 2.046151 0.073506 0 M V30 39 H -0.491670 2.033984 -1.665036 0 M V30 40 H -3.738053 -1.641883 0.812518 0 M V30 41 H -5.476770 0.147184 0.797707 0 M V30 42 H -4.570984 3.507009 0.317168 0 M V30 43 H -1.557447 3.456221 -0.769201 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-903.993353	-63.509989
9c14d556e97ce6f76b0b8c555d4a0eb16e852d03b0e55ec534e360f7280ffddb	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -0.559 -1.568 2.522 C -1.206 -2.255 1.427 C -1.203 -1.417 0.093 O 0.117 -0.978 -0.253 C 0.291 0.295 -0.847 C 1.897 0.577 -0.915 C 2.402 -0.376 -1.974 C 3.869 -0.738 -2.065 C 4.605 -0.977 -0.789 C 3.675 -0.907 0.476 C 2.620 0.219 0.472 C -0.387 1.359 0.032 C -1.883 1.008 -0.098 C -2.234 -0.365 -0.105 C -3.535 -0.676 0.150 C -4.406 0.423 0.103 C -4.081 1.669 -0.136 O -5.126 2.602 -0.141 C -2.775 2.041 -0.073 O -2.434 3.391 0.022 H -0.411 -2.252 3.275 H 0.331 -1.219 2.215 H -2.269 -2.506 1.589 H -0.591 -3.095 1.367 H -1.559 -2.321 -0.550 H -0.117 0.249 -1.882 H 2.164 1.631 -1.045 H 1.863 -1.277 -1.707 H 2.118 0.065 -2.880 H 4.366 -0.364 -2.959 H 3.638 -1.806 -2.389 H 5.044 -1.943 -0.887 H 5.490 -0.354 -0.643 H 4.304 -0.860 1.408 H 3.168 -1.851 0.532 H 1.949 -0.059 1.253 H 3.156 1.108 0.599 H -0.116 1.263 1.083 H -0.094 2.370 -0.332 H -3.879 -1.667 -0.004 H -5.480 0.086 0.012 H -4.787 3.235 0.469 H -1.691 3.619 0.594[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.5591 -1.5684 2.5223 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -2.2550 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -1.4171 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 -0.9782 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 0.2954 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 0.5775 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 -0.3760 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 -0.7380 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -0.9774 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -0.9070 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 0.2189 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 1.3591 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 1.0082 -0.0977 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2342 -0.3654 -0.1049 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5355 -0.6764 0.1499 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4055 0.4231 0.1027 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0809 1.6689 -0.1362 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1256 2.6020 -0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 2.0407 -0.0729 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4335 3.3906 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -2.2520 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -1.2191 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -2.5060 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -3.0951 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -2.3215 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 0.2490 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 1.6312 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -1.2768 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 0.0646 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 -0.3641 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -1.8058 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 -1.9427 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 -0.3538 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 -0.8602 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -1.8508 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 -0.0587 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 1.1076 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 1.2634 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 2.3702 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -1.6675 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4802 0.0857 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 3.2350 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 3.6187 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.559087 -1.568443 2.522291 0 M V30 2 C -1.206196 -2.255003 1.427318 0 M V30 3 C -1.202883 -1.417060 0.093275 0 M V30 4 O 0.116580 -0.978234 -0.253320 0 M V30 5 C 0.290908 0.295361 -0.847462 0 M V30 6 C 1.896852 0.577474 -0.914748 0 M V30 7 C 2.401820 -0.375991 -1.973910 0 M V30 8 C 3.868734 -0.737969 -2.064965 0 M V30 9 C 4.604790 -0.977398 -0.789233 0 M V30 10 C 3.675237 -0.906954 0.475520 0 M V30 11 C 2.619637 0.218887 0.472225 0 M V30 12 C -0.387138 1.359059 0.031792 0 M V30 13 C -1.882717 1.008170 -0.097667 0 VAL=3 M V30 14 C -2.234201 -0.365406 -0.104914 0 VAL=3 M V30 15 C -3.535468 -0.676411 0.149883 0 VAL=3 M V30 16 C -4.405511 0.423111 0.102668 0 VAL=3 M V30 17 C -4.080872 1.668893 -0.136244 0 VAL=3 M V30 18 O -5.125584 2.601958 -0.140944 0 M V30 19 C -2.775500 2.040745 -0.072877 0 VAL=3 M V30 20 O -2.433546 3.390623 0.021701 0 M V30 21 H -0.411311 -2.252013 3.275253 0 M V30 22 H 0.331083 -1.219133 2.214854 0 M V30 23 H -2.269087 -2.506014 1.589239 0 M V30 24 H -0.590702 -3.095066 1.367412 0 M V30 25 H -1.559188 -2.321457 -0.550127 0 M V30 26 H -0.116561 0.248983 -1.881630 0 M V30 27 H 2.164027 1.631214 -1.044848 0 M V30 28 H 1.862860 -1.276849 -1.706532 0 M V30 29 H 2.118165 0.064626 -2.880365 0 M V30 30 H 4.366196 -0.364126 -2.959115 0 M V30 31 H 3.638451 -1.805824 -2.389220 0 M V30 32 H 5.043606 -1.942663 -0.886613 0 M V30 33 H 5.490110 -0.353841 -0.643343 0 M V30 34 H 4.303844 -0.860205 1.408035 0 M V30 35 H 3.167574 -1.850803 0.531948 0 M V30 36 H 1.949389 -0.058694 1.253491 0 M V30 37 H 3.155887 1.107582 0.599460 0 M V30 38 H -0.116299 1.263441 1.083263 0 M V30 39 H -0.094030 2.370205 -0.332261 0 M V30 40 H -3.878731 -1.667470 -0.004375 0 M V30 41 H -5.480156 0.085675 0.011562 0 M V30 42 H -4.786717 3.235048 0.469084 0 M V30 43 H -1.691287 3.618729 0.593527 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-903.9488	-63.473028
8567fcde84adf327c05d838306bed7e923917fe06252360dd4dbde06c5e7c7bf	[H].[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N 0.090 -1.393 2.380 C -1.190 -1.952 1.796 C -1.447 -1.660 0.150 O -0.252 -1.443 -0.601 C 0.165 -0.103 -0.786 C 1.625 0.135 -1.059 C 2.450 -0.750 -2.013 C 3.860 -0.090 -2.120 C 4.504 -0.539 -0.698 C 3.585 -0.593 0.502 C 2.376 0.274 0.277 C -0.275 0.926 0.370 C -1.810 0.891 0.238 C -2.254 -0.382 0.070 C -3.603 -0.521 -0.306 C -4.488 0.534 -0.429 C -4.004 1.792 -0.205 O -4.900 2.812 -0.393 C -2.639 2.012 0.081 O -2.218 3.191 0.570 H -0.213 -0.719 3.047 H 0.637 -2.085 2.804 H -2.070 -1.543 2.348 H -1.221 -3.021 1.884 H -1.938 -2.596 -0.157 H -0.307 0.381 -1.797 H 1.665 1.105 -1.556 H 2.547 -1.751 -1.654 H 1.887 -0.880 -2.959 H 3.755 0.981 -2.286 H 4.463 -0.430 -2.936 H 4.856 -1.542 -0.801 H 5.340 0.133 -0.386 H 4.208 -0.220 1.310 H 3.211 -1.601 0.612 H 1.718 0.172 1.147 H 2.722 1.332 0.316 H -0.074 0.459 1.361 H 0.296 1.835 0.306 H -3.946 -1.513 -0.614 H -5.539 0.601 -0.814 H -4.672 3.625 0.213 H -1.436 3.002 1.132[\XYZ]	[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 0.0903 -1.3934 2.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -1.9525 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -1.6605 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -1.4432 -0.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 -0.1027 -0.7856 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6251 0.1345 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -0.7501 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -0.0905 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 -0.5393 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -0.5925 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 0.2736 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 0.9261 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 0.8908 0.2381 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2541 -0.3821 0.0697 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6029 -0.5206 -0.3060 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4881 0.5339 -0.4294 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0039 1.7917 -0.2053 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9001 2.8122 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 2.0123 0.0813 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2179 3.1912 0.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -0.7189 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 -2.0852 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 -1.5431 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -3.0211 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -2.5959 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 0.3809 -1.7969 H 0 0 0 0 0 15 0 0 0 0 0 0 1.6645 1.1053 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -1.7511 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -0.8796 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 0.9814 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.4302 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -1.5418 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 0.1335 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 -0.2197 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 -1.6011 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 0.1715 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 1.3320 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.4586 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 1.8353 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 -1.5131 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 0.6007 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6723 3.6250 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 3.0017 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.090252 -1.393388 2.380172 0 M V30 2 C -1.189636 -1.952455 1.795674 0 M V30 3 C -1.447179 -1.660463 0.150495 0 M V30 4 O -0.252346 -1.443214 -0.600722 0 M V30 5 C 0.165173 -0.102672 -0.785615 0 VAL=3 M V30 6 C 1.625084 0.134503 -1.059258 0 M V30 7 C 2.449596 -0.750110 -2.012566 0 M V30 8 C 3.859710 -0.090463 -2.120022 0 M V30 9 C 4.503842 -0.539310 -0.697529 0 M V30 10 C 3.584764 -0.592533 0.501535 0 M V30 11 C 2.375638 0.273607 0.276649 0 M V30 12 C -0.275304 0.926065 0.369699 0 M V30 13 C -1.809752 0.890753 0.238144 0 VAL=3 M V30 14 C -2.254088 -0.382133 0.069687 0 VAL=3 M V30 15 C -3.602934 -0.520629 -0.306013 0 VAL=3 M V30 16 C -4.488117 0.533865 -0.429448 0 VAL=3 M V30 17 C -4.003880 1.791737 -0.205262 0 VAL=3 M V30 18 O -4.900108 2.812229 -0.392990 0 M V30 19 C -2.639288 2.012309 0.081341 0 VAL=3 M V30 20 O -2.217874 3.191161 0.569521 0 M V30 21 H -0.212607 -0.718892 3.047480 0 M V30 22 H 0.636898 -2.085172 2.804018 0 M V30 23 H -2.070202 -1.543061 2.348139 0 M V30 24 H -1.221125 -3.021137 1.884253 0 M V30 25 H -1.938388 -2.595907 -0.156626 0 M V30 26 H -0.307472 0.380893 -1.796902 0 VAL=-1 M V30 27 H 1.664534 1.105300 -1.555631 0 M V30 28 H 2.547131 -1.751086 -1.654051 0 M V30 29 H 1.887492 -0.879586 -2.959091 0 M V30 30 H 3.755117 0.981417 -2.286202 0 M V30 31 H 4.463222 -0.430184 -2.935506 0 M V30 32 H 4.855872 -1.541828 -0.800830 0 M V30 33 H 5.340115 0.133453 -0.386212 0 M V30 34 H 4.207856 -0.219653 1.309663 0 M V30 35 H 3.211284 -1.601052 0.612213 0 M V30 36 H 1.717908 0.171515 1.146704 0 M V30 37 H 2.721589 1.332025 0.316308 0 M V30 38 H -0.074126 0.458551 1.360524 0 M V30 39 H 0.295703 1.835270 0.305754 0 M V30 40 H -3.945670 -1.513097 -0.614404 0 M V30 41 H -5.539368 0.600710 -0.813602 0 M V30 42 H -4.672288 3.624985 0.212702 0 M V30 43 H -1.436477 3.001656 1.132113 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 6 7 M V30 14 1 6 11 M V30 15 1 6 27 M V30 16 1 7 8 M V30 17 1 7 28 M V30 18 1 7 29 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 8 31 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 9 33 M V30 25 1 10 11 M V30 26 1 10 34 M V30 27 1 10 35 M V30 28 1 11 36 M V30 29 1 11 37 M V30 30 1 12 13 M V30 31 1 12 38 M V30 32 1 12 39 M V30 33 1 13 14 M V30 34 1 13 19 M V30 35 1 14 15 M V30 36 1 15 16 M V30 37 1 15 40 M V30 38 1 16 17 M V30 39 1 16 41 M V30 40 1 17 18 M V30 41 1 17 19 M V30 42 1 18 42 M V30 43 1 19 20 M V30 44 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-903.958415	-63.485981
8c6c15e3d91712c66fe16cc8f9419f24549897531816d7a7edb570c09e8c896f	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -0.680 -0.928 2.418 C -1.106 -1.983 1.456 C -1.104 -1.454 0.014 O 0.222 -0.990 -0.239 C 0.423 0.272 -0.866 C 1.951 0.541 -0.905 C 2.552 -0.263 -2.103 C 4.054 -0.488 -1.930 C 4.310 -1.384 -0.694 C 3.212 -1.220 0.396 C 2.700 0.213 0.420 C -0.328 1.384 -0.109 C -1.789 0.980 -0.059 C -2.157 -0.381 -0.104 C -3.520 -0.727 -0.050 C -4.506 0.231 -0.006 C -4.131 1.562 0.071 O -5.077 2.507 0.179 C -2.801 1.927 0.014 O -2.579 3.300 -0.014 H -0.530 -1.328 3.327 H 0.191 -0.549 2.033 H -2.081 -2.368 1.740 H -0.413 -2.861 1.463 H -1.347 -2.359 -0.650 H -0.031 0.286 -1.868 H 2.107 1.606 -1.116 H 2.044 -1.250 -2.164 H 2.383 0.230 -3.050 H 4.581 0.484 -1.811 H 4.457 -0.937 -2.855 H 4.380 -2.437 -0.963 H 5.210 -1.058 -0.208 H 3.640 -1.570 1.373 H 2.410 -1.924 0.196 H 2.054 0.409 1.264 H 3.571 0.885 0.548 H 0.001 1.485 0.966 H -0.208 2.381 -0.559 H -3.788 -1.768 -0.098 H -5.590 0.036 0.110 H -4.657 3.396 0.306 H -1.617 3.496 0.281[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.6798 -0.9282 2.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 -1.9828 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -1.4542 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -0.9903 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 0.2721 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 0.5411 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -0.2633 -2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 -0.4885 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -1.3844 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -1.2203 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 0.2133 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 1.3838 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 0.9803 -0.0593 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1566 -0.3809 -0.1038 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5201 -0.7267 -0.0503 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5058 0.2309 -0.0062 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1309 1.5620 0.0713 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0765 2.5066 0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 1.9273 0.0138 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5794 3.2995 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -1.3284 3.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.5486 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 -2.3683 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 -2.8613 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 -2.3592 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 0.2863 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 1.6065 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -1.2501 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 0.2299 -3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 0.4839 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 -0.9372 -2.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 -2.4368 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 -1.0584 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -1.5701 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -1.9242 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 0.4094 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 0.8849 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 1.4851 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 2.3809 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -1.7679 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 0.0363 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 3.3962 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 3.4963 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.679787 -0.928216 2.417564 0 M V30 2 C -1.106258 -1.982849 1.456194 0 M V30 3 C -1.103631 -1.454189 0.013953 0 M V30 4 O 0.222497 -0.990258 -0.239020 0 M V30 5 C 0.422526 0.272093 -0.865629 0 M V30 6 C 1.951333 0.541111 -0.904814 0 M V30 7 C 2.551638 -0.263298 -2.102592 0 M V30 8 C 4.054149 -0.488460 -1.930383 0 M V30 9 C 4.310290 -1.384439 -0.694435 0 M V30 10 C 3.212446 -1.220305 0.396127 0 M V30 11 C 2.700212 0.213321 0.420345 0 M V30 12 C -0.327627 1.383785 -0.108533 0 M V30 13 C -1.788929 0.980325 -0.059310 0 VAL=3 M V30 14 C -2.156590 -0.380906 -0.103837 0 VAL=3 M V30 15 C -3.520096 -0.726651 -0.050254 0 VAL=3 M V30 16 C -4.505845 0.230941 -0.006206 0 VAL=3 M V30 17 C -4.130898 1.562032 0.071344 0 VAL=3 M V30 18 O -5.076515 2.506625 0.179439 0 M V30 19 C -2.800903 1.927313 0.013793 0 VAL=3 M V30 20 O -2.579431 3.299507 -0.013659 0 M V30 21 H -0.530106 -1.328409 3.327147 0 M V30 22 H 0.191047 -0.548620 2.032699 0 M V30 23 H -2.081199 -2.368293 1.740226 0 M V30 24 H -0.412754 -2.861322 1.462516 0 M V30 25 H -1.346843 -2.359177 -0.650109 0 M V30 26 H -0.030843 0.286311 -1.868162 0 M V30 27 H 2.106811 1.606461 -1.116248 0 M V30 28 H 2.044390 -1.250110 -2.163504 0 M V30 29 H 2.383480 0.229892 -3.049887 0 M V30 30 H 4.581406 0.483857 -1.811186 0 M V30 31 H 4.457374 -0.937186 -2.854518 0 M V30 32 H 4.380348 -2.436804 -0.963049 0 M V30 33 H 5.209703 -1.058411 -0.207861 0 M V30 34 H 3.640312 -1.570132 1.373340 0 M V30 35 H 2.409856 -1.924249 0.196070 0 M V30 36 H 2.053579 0.409405 1.263929 0 M V30 37 H 3.571274 0.884946 0.547699 0 M V30 38 H 0.001106 1.485088 0.965732 0 M V30 39 H -0.208266 2.380926 -0.559418 0 M V30 40 H -3.788384 -1.767896 -0.097732 0 M V30 41 H -5.589965 0.036270 0.110457 0 M V30 42 H -4.657195 3.396194 0.305551 0 M V30 43 H -1.617430 3.496347 0.280646 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-904.059997	-63.575645
95f47e0af667e789ce82b2aa23e383177dfbfebcf0ac17f81e3e090a17b685e1	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -0.876 -1.274 2.386 C -1.184 -2.220 1.304 C -1.112 -1.450 -0.029 O 0.221 -0.951 -0.127 C 0.419 0.239 -0.907 C 1.927 0.461 -1.040 C 2.513 -0.516 -2.048 C 4.068 -0.574 -1.951 C 4.473 -1.175 -0.600 C 3.380 -0.985 0.467 C 2.668 0.364 0.321 C -0.322 1.402 -0.221 C -1.780 1.009 -0.093 C -2.151 -0.341 -0.013 C -3.509 -0.677 0.061 C -4.498 0.284 0.088 C -4.138 1.615 0.110 O -5.062 2.598 0.199 C -2.779 1.979 0.014 O -2.577 3.345 0.009 H -0.916 -1.752 3.285 H 0.072 -0.894 2.263 H -2.192 -2.632 1.433 H -0.433 -3.043 1.286 H -1.323 -2.121 -0.863 H -0.048 0.114 -1.909 H 2.051 1.490 -1.369 H 2.160 -1.543 -1.809 H 2.163 -0.236 -3.073 H 4.420 0.465 -2.036 H 4.500 -1.136 -2.777 H 4.700 -2.239 -0.714 H 5.403 -0.704 -0.231 H 3.846 -1.087 1.457 H 2.603 -1.790 0.426 H 1.964 0.567 1.155 H 3.422 1.163 0.352 H 0.124 1.505 0.772 H -0.178 2.365 -0.749 H -3.811 -1.706 0.107 H -5.549 0.039 0.149 H -4.621 3.476 0.108 H -1.636 3.555 -0.003[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.8759 -1.2737 2.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -2.2205 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -1.4505 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -0.9512 -0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 0.2385 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 0.4611 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -0.5155 -2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -0.5738 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 -1.1753 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -0.9846 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 0.3644 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 1.4015 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 1.0093 -0.0932 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1514 -0.3405 -0.0134 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5087 -0.6769 0.0606 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4984 0.2837 0.0881 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1381 1.6147 0.1097 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0620 2.5978 0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 1.9788 0.0142 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5767 3.3451 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 -1.7520 3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.8935 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -2.6320 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -3.0433 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -2.1209 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 0.1141 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 1.4895 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -1.5427 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.2364 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 0.4646 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 -1.1359 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 -2.2387 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 -0.7040 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -1.0874 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -1.7900 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 0.5667 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 1.1628 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 1.5053 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 2.3653 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 -1.7060 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5491 0.0389 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 3.4764 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 3.5554 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.875854 -1.273739 2.386092 0 M V30 2 C -1.183614 -2.220481 1.303904 0 M V30 3 C -1.112206 -1.450462 -0.028785 0 M V30 4 O 0.220656 -0.951173 -0.126894 0 M V30 5 C 0.418965 0.238544 -0.906767 0 M V30 6 C 1.926601 0.461139 -1.040025 0 M V30 7 C 2.512923 -0.515509 -2.047530 0 M V30 8 C 4.068015 -0.573778 -1.951341 0 M V30 9 C 4.472884 -1.175264 -0.599805 0 M V30 10 C 3.380461 -0.984631 0.466554 0 M V30 11 C 2.667599 0.364366 0.320906 0 M V30 12 C -0.321713 1.401506 -0.220998 0 M V30 13 C -1.780299 1.009263 -0.093150 0 VAL=3 M V30 14 C -2.151445 -0.340508 -0.013401 0 VAL=3 M V30 15 C -3.508715 -0.676909 0.060622 0 VAL=3 M V30 16 C -4.498429 0.283741 0.088115 0 VAL=3 M V30 17 C -4.138083 1.614712 0.109708 0 VAL=3 M V30 18 O -5.061973 2.597777 0.198663 0 M V30 19 C -2.779081 1.978809 0.014156 0 VAL=3 M V30 20 O -2.576733 3.345108 0.008681 0 M V30 21 H -0.915712 -1.752007 3.285001 0 M V30 22 H 0.072019 -0.893532 2.262831 0 M V30 23 H -2.191981 -2.632034 1.433210 0 M V30 24 H -0.432682 -3.043329 1.286192 0 M V30 25 H -1.322503 -2.120882 -0.863027 0 M V30 26 H -0.047911 0.114094 -1.909265 0 M V30 27 H 2.050840 1.489523 -1.369372 0 M V30 28 H 2.159545 -1.542718 -1.808947 0 M V30 29 H 2.163033 -0.236449 -3.073359 0 M V30 30 H 4.420161 0.464570 -2.035605 0 M V30 31 H 4.500341 -1.135922 -2.777345 0 M V30 32 H 4.699600 -2.238673 -0.713897 0 M V30 33 H 5.403172 -0.703974 -0.231274 0 M V30 34 H 3.845976 -1.087353 1.457172 0 M V30 35 H 2.602669 -1.789987 0.426034 0 M V30 36 H 1.964441 0.566694 1.155020 0 M V30 37 H 3.421686 1.162806 0.351849 0 M V30 38 H 0.123592 1.505271 0.772031 0 M V30 39 H -0.178369 2.365266 -0.749230 0 M V30 40 H -3.810829 -1.705992 0.106733 0 M V30 41 H -5.549147 0.038871 0.148569 0 M V30 42 H -4.620603 3.476383 0.107931 0 M V30 43 H -1.636239 3.555428 -0.003003 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-904.074485	-63.585969
fb8166c8a4cbb0e6e7ad826d98b782ebc22c49dfb03c8f8b8c30706d1db3757c	[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]	[XYZ] 43 H23 C16 N1 O3 N -0.805 -1.664 2.346 C -1.224 -2.448 1.172 C -1.108 -1.481 -0.070 O 0.240 -0.985 -0.022 C 0.383 0.129 -0.913 C 1.862 0.451 -1.178 C 2.427 -0.624 -2.058 C 3.947 -0.597 -1.921 C 4.305 -1.077 -0.461 C 3.352 -0.686 0.628 C 2.687 0.673 0.137 C -0.326 1.329 -0.247 C -1.762 1.031 -0.001 C -2.137 -0.345 0.057 C -3.487 -0.653 0.218 C -4.470 0.360 0.178 C -4.068 1.691 0.083 O -5.021 2.641 -0.068 C -2.727 2.060 0.001 O -2.437 3.367 0.135 H -0.425 -2.323 3.095 H -0.037 -1.092 1.916 H -2.270 -2.824 1.349 H -0.506 -3.248 1.077 H -1.268 -1.937 -1.085 H -0.126 -0.079 -1.906 H 1.802 1.408 -1.738 H 2.112 -1.680 -1.710 H 2.085 -0.490 -3.132 H 4.263 0.475 -2.125 H 4.395 -1.293 -2.612 H 4.437 -2.167 -0.470 H 5.291 -0.713 -0.246 H 3.873 -0.561 1.637 H 2.611 -1.515 0.789 H 2.176 1.113 1.036 H 3.502 1.473 -0.061 H 0.195 1.526 0.680 H -0.266 2.293 -0.770 H -3.837 -1.671 0.196 H -5.577 0.220 0.250 H -4.581 3.488 -0.015 H -1.481 3.636 0.285[\XYZ]	[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.8050 -1.6643 2.3457 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -2.4477 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -1.4814 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 -0.9845 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 0.1293 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.4508 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -0.6244 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -0.5967 -1.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 -1.0775 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -0.6862 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 0.6726 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 1.3289 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 1.0313 -0.0006 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1369 -0.3452 0.0567 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4868 -0.6530 0.2181 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4703 0.3605 0.1779 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0676 1.6911 0.0834 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0205 2.6414 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 2.0595 0.0007 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4372 3.3671 0.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 -2.3234 3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 -1.0915 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 -2.8244 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 -3.2484 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -1.9372 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -0.0793 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 1.4075 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -1.6804 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -0.4904 -3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 0.4751 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 -1.2930 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 -2.1671 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 -0.7127 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 -0.5610 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 -1.5146 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 1.1126 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 1.4726 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 1.5257 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 2.2926 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 -1.6712 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 0.2205 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 3.4880 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 3.6360 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.805004 -1.664303 2.345653 0 M V30 2 C -1.223713 -2.447720 1.171581 0 M V30 3 C -1.108212 -1.481386 -0.069890 0 M V30 4 O 0.239870 -0.984525 -0.021593 0 M V30 5 C 0.382553 0.129310 -0.912503 0 M V30 6 C 1.862466 0.450773 -1.177732 0 M V30 7 C 2.427368 -0.624383 -2.058345 0 M V30 8 C 3.946845 -0.596694 -1.921439 0 M V30 9 C 4.305419 -1.077478 -0.460951 0 M V30 10 C 3.351864 -0.686168 0.627637 0 M V30 11 C 2.686753 0.672554 0.137167 0 M V30 12 C -0.326087 1.328943 -0.247100 0 M V30 13 C -1.761991 1.031285 -0.000640 0 VAL=3 M V30 14 C -2.136910 -0.345174 0.056681 0 VAL=3 M V30 15 C -3.486824 -0.653025 0.218053 0 VAL=3 M V30 16 C -4.470262 0.360470 0.177860 0 VAL=3 M V30 17 C -4.067602 1.691133 0.083438 0 VAL=3 M V30 18 O -5.020538 2.641363 -0.067516 0 M V30 19 C -2.727442 2.059545 0.000667 0 VAL=3 M V30 20 O -2.437173 3.367092 0.134592 0 M V30 21 H -0.425388 -2.323351 3.095346 0 M V30 22 H -0.037136 -1.091532 1.915756 0 M V30 23 H -2.269739 -2.824409 1.348710 0 M V30 24 H -0.505571 -3.248376 1.076868 0 M V30 25 H -1.267588 -1.937170 -1.085314 0 M V30 26 H -0.126495 -0.079281 -1.905635 0 M V30 27 H 1.801734 1.407516 -1.737980 0 M V30 28 H 2.112156 -1.680403 -1.710112 0 M V30 29 H 2.084605 -0.490438 -3.132425 0 M V30 30 H 4.263188 0.475131 -2.125330 0 M V30 31 H 4.394927 -1.292954 -2.612083 0 M V30 32 H 4.436940 -2.167104 -0.469664 0 M V30 33 H 5.290538 -0.712700 -0.245533 0 M V30 34 H 3.872587 -0.560957 1.637121 0 M V30 35 H 2.611157 -1.514646 0.789068 0 M V30 36 H 2.175744 1.112588 1.035640 0 M V30 37 H 3.502466 1.472589 -0.060590 0 M V30 38 H 0.195412 1.525667 0.679692 0 M V30 39 H -0.265997 2.292616 -0.769594 0 M V30 40 H -3.837498 -1.671207 0.196359 0 M V30 41 H -5.577157 0.220477 0.249869 0 M V30 42 H -4.580972 3.488031 -0.014542 0 M V30 43 H -1.480569 3.635979 0.285365 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-904.023997	-63.542832
f51e3f8eec3af9accb2bbf01e1f1beefa8919975f987ea7c857594d22be4f64a	[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -4.680 1.637 0.104 C -3.808 0.683 -0.106 N -4.260 -0.595 -0.363 C -3.491 -1.662 -0.603 N -2.163 -1.562 -0.606 C -1.592 -0.339 -0.359 C -2.384 0.785 -0.112 N -1.494 1.813 0.071 C -0.251 1.352 -0.058 N -0.290 0.033 -0.323 C 0.924 -0.791 -0.513 C 1.672 -0.967 0.823 C 3.152 -1.346 0.658 C 4.021 -0.409 -0.188 C 3.766 1.072 0.059 O 2.637 1.534 0.006 O 4.842 1.745 0.288 H -5.681 1.472 0.085 H -4.404 2.592 0.297 H -5.270 -0.746 -0.378 H -3.964 -2.624 -0.798 H -1.594 -2.386 -0.797 H -1.715 2.786 0.268 H 0.670 1.929 0.024 H 0.617 -1.746 -0.942 H 1.545 -0.250 -1.233 H 1.176 -1.745 1.410 H 1.600 -0.033 1.386 H 3.570 -1.406 1.667 H 3.226 -2.348 0.221 H 5.075 -0.622 0.002 H 3.832 -0.561 -1.256 H 4.718 2.707 0.403[\XYZ]	[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -4.6804 1.6371 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 0.6828 -0.1064 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2600 -0.5953 -0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 -1.6624 -0.6031 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1630 -1.5623 -0.6059 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -0.3393 -0.3593 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3840 0.7846 -0.1117 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4942 1.8131 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 1.3518 -0.0576 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2898 0.0329 -0.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -0.7905 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -0.9672 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -1.3459 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 -0.4093 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 1.0725 0.0591 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6372 1.5341 0.0058 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8423 1.7455 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6814 1.4721 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4038 2.5919 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 -0.7462 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 -2.6242 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 -2.3864 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 2.7856 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 1.9294 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -1.7464 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 -0.2502 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 -1.7451 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -0.0333 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -1.4063 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -2.3477 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -0.6220 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 -0.5607 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 2.7072 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.680359 1.637124 0.104439 0 M V30 2 C -3.808233 0.682842 -0.106436 0 VAL=3 M V30 3 N -4.259996 -0.595252 -0.363453 0 M V30 4 C -3.491075 -1.662371 -0.603134 0 VAL=3 M V30 5 N -2.162960 -1.562291 -0.605898 0 M V30 6 C -1.592447 -0.339341 -0.359341 0 VAL=3 M V30 7 C -2.384027 0.784601 -0.111666 0 VAL=3 M V30 8 N -1.494205 1.813141 0.071110 0 M V30 9 C -0.251305 1.351797 -0.057606 0 VAL=3 M V30 10 N -0.289815 0.032852 -0.323339 0 M V30 11 C 0.924214 -0.790529 -0.512919 0 M V30 12 C 1.672453 -0.967181 0.823297 0 M V30 13 C 3.151675 -1.345893 0.657600 0 M V30 14 C 4.020613 -0.409267 -0.187930 0 M V30 15 C 3.766183 1.072492 0.059073 0 VAL=3 M V30 16 O 2.637222 1.534079 0.005775 0 VAL=1 M V30 17 O 4.842321 1.745489 0.288048 0 M V30 18 H -5.681423 1.472109 0.085197 0 M V30 19 H -4.403848 2.591850 0.297043 0 M V30 20 H -5.270495 -0.746155 -0.377698 0 M V30 21 H -3.964210 -2.624234 -0.798143 0 M V30 22 H -1.594250 -2.386430 -0.797339 0 M V30 23 H -1.715140 2.785630 0.268113 0 M V30 24 H 0.670234 1.929407 0.023728 0 M V30 25 H 0.616966 -1.746419 -0.941669 0 M V30 26 H 1.544530 -0.250189 -1.233221 0 M V30 27 H 1.176456 -1.745090 1.409718 0 M V30 28 H 1.600258 -0.033296 1.386331 0 M V30 29 H 3.569658 -1.406291 1.667446 0 M V30 30 H 3.225902 -2.347728 0.221324 0 M V30 31 H 5.075496 -0.622021 0.002494 0 M V30 32 H 3.831932 -0.560682 -1.255836 0 M V30 33 H 4.717676 2.707244 0.403294 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.94032	-53.484409
6f6d6627aa1723ddcda6fb036961f9356a1058e43dde6a73cb5e3af4c4edb03b	[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -4.679 1.638 0.136 C -3.806 0.682 -0.076 N -4.257 -0.603 -0.303 C -3.486 -1.666 -0.570 N -2.158 -1.555 -0.628 C -1.585 -0.334 -0.379 C -2.374 0.787 -0.124 N -1.483 1.811 0.037 C -0.238 1.353 -0.107 N -0.286 0.035 -0.378 C 0.926 -0.789 -0.560 C 1.650 -0.977 0.795 C 3.127 -1.356 0.666 C 4.023 -0.412 -0.139 C 3.764 1.071 0.082 O 2.636 1.538 -0.028 O 4.830 1.758 0.341 H -5.682 1.465 0.142 H -4.410 2.597 0.334 H -5.271 -0.748 -0.281 H -3.934 -2.639 -0.752 H -1.595 -2.378 -0.823 H -1.703 2.790 0.221 H 0.689 1.920 -0.039 H 0.617 -1.753 -0.980 H 1.570 -0.255 -1.266 H 1.140 -1.749 1.377 H 1.569 -0.040 1.359 H 3.518 -1.419 1.686 H 3.204 -2.354 0.217 H 5.074 -0.629 0.102 H 3.887 -0.562 -1.221 H 4.686 2.715 0.438[\XYZ]	[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -4.6793 1.6380 0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 0.6817 -0.0764 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2567 -0.6032 -0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -1.6662 -0.5698 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1576 -1.5547 -0.6284 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 -0.3339 -0.3795 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3739 0.7870 -0.1244 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4833 1.8111 0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 1.3525 -0.1073 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2858 0.0355 -0.3782 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -0.7887 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -0.9773 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -1.3564 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -0.4120 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 1.0711 0.0818 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6358 1.5385 -0.0279 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8295 1.7581 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 1.4650 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 2.5969 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2707 -0.7482 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 -2.6391 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -2.3776 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 2.7904 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 1.9201 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -1.7533 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 -0.2552 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 -1.7486 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -0.0399 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -1.4187 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -2.3540 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -0.6290 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -0.5622 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 2.7151 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.679252 1.637979 0.135740 0 M V30 2 C -3.805611 0.681683 -0.076401 0 VAL=3 M V30 3 N -4.256685 -0.603214 -0.303320 0 M V30 4 C -3.486342 -1.666213 -0.569837 0 VAL=3 M V30 5 N -2.157573 -1.554708 -0.628353 0 M V30 6 C -1.584569 -0.333890 -0.379476 0 VAL=3 M V30 7 C -2.373945 0.786992 -0.124422 0 VAL=3 M V30 8 N -1.483322 1.811104 0.036511 0 M V30 9 C -0.238310 1.352544 -0.107270 0 VAL=3 M V30 10 N -0.285819 0.035484 -0.378170 0 M V30 11 C 0.925840 -0.788669 -0.560018 0 M V30 12 C 1.650190 -0.977318 0.794641 0 M V30 13 C 3.126950 -1.356362 0.665831 0 M V30 14 C 4.023026 -0.411951 -0.138942 0 M V30 15 C 3.764384 1.071134 0.081812 0 VAL=3 M V30 16 O 2.635818 1.538476 -0.027904 0 VAL=1 M V30 17 O 4.829505 1.758104 0.341334 0 M V30 18 H -5.681969 1.464972 0.141928 0 M V30 19 H -4.409842 2.596890 0.334025 0 M V30 20 H -5.270665 -0.748193 -0.281166 0 M V30 21 H -3.934445 -2.639123 -0.751563 0 M V30 22 H -1.594618 -2.377621 -0.822586 0 M V30 23 H -1.703068 2.790414 0.221012 0 M V30 24 H 0.688924 1.920066 -0.039410 0 M V30 25 H 0.616664 -1.753295 -0.980222 0 M V30 26 H 1.570395 -0.255186 -1.266208 0 M V30 27 H 1.140471 -1.748562 1.376604 0 M V30 28 H 1.569042 -0.039938 1.358806 0 M V30 29 H 3.518001 -1.418716 1.685727 0 M V30 30 H 3.203917 -2.354026 0.216994 0 M V30 31 H 5.073661 -0.629017 0.101890 0 M V30 32 H 3.887048 -0.562192 -1.220848 0 M V30 33 H 4.685636 2.715114 0.437739 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.939581	-53.483634
9b849b4dec96854058b28f0913727a2237a892d9d9b1e383c7e218ebda8a3a3a	[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -4.683 1.688 0.000 C -3.813 0.709 -0.156 N -4.295 -0.563 -0.423 C -3.554 -1.642 -0.684 N -2.210 -1.564 -0.654 C -1.614 -0.372 -0.307 C -2.387 0.751 -0.050 N -1.464 1.757 0.170 C -0.229 1.271 0.080 N -0.304 -0.037 -0.227 C 0.903 -0.853 -0.434 C 1.702 -0.972 0.869 C 3.187 -1.318 0.676 C 4.033 -0.367 -0.249 C 3.789 1.115 0.005 O 2.652 1.556 0.060 O 4.873 1.795 0.154 H -5.682 1.530 -0.131 H -4.415 2.646 0.174 H -5.308 -0.660 -0.496 H -4.033 -2.605 -0.902 H -1.644 -2.368 -0.887 H -1.667 2.726 0.461 H 0.692 1.866 0.157 H 0.596 -1.829 -0.835 H 1.497 -0.339 -1.192 H 1.250 -1.756 1.504 H 1.662 -0.027 1.416 H 3.628 -1.307 1.668 H 3.278 -2.329 0.237 H 5.096 -0.581 -0.089 H 3.819 -0.553 -1.318 H 4.762 2.760 0.296[\XYZ]	[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -4.6831 1.6875 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 0.7089 -0.1558 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2946 -0.5629 -0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 -1.6425 -0.6835 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2101 -1.5643 -0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -0.3716 -0.3067 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3871 0.7510 -0.0497 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4640 1.7575 0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 1.2709 0.0805 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3045 -0.0374 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 -0.8531 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.9722 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -1.3183 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 -0.3666 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 1.1153 0.0052 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6517 1.5559 0.0595 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8733 1.7948 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 1.5303 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 2.6460 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 -0.6598 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -2.6054 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 -2.3679 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.7263 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 1.8657 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 -1.8292 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -0.3386 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.7558 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.0274 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 -1.3071 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -2.3294 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 -0.5811 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8186 -0.5528 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 2.7599 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.683072 1.687526 0.000397 0 M V30 2 C -3.812545 0.708949 -0.155844 0 VAL=3 M V30 3 N -4.294629 -0.562928 -0.423089 0 M V30 4 C -3.553599 -1.642497 -0.683524 0 VAL=3 M V30 5 N -2.210106 -1.564263 -0.653954 0 M V30 6 C -1.614365 -0.371588 -0.306656 0 VAL=3 M V30 7 C -2.387086 0.751033 -0.049662 0 VAL=3 M V30 8 N -1.463981 1.757487 0.170433 0 M V30 9 C -0.229195 1.270900 0.080472 0 VAL=3 M V30 10 N -0.304460 -0.037377 -0.226542 0 M V30 11 C 0.902569 -0.853102 -0.433728 0 M V30 12 C 1.701726 -0.972233 0.868949 0 M V30 13 C 3.187298 -1.318298 0.675606 0 M V30 14 C 4.033062 -0.366574 -0.249001 0 M V30 15 C 3.788997 1.115323 0.005151 0 VAL=3 M V30 16 O 2.651680 1.555909 0.059508 0 VAL=1 M V30 17 O 4.873303 1.794801 0.153561 0 M V30 18 H -5.681837 1.530307 -0.131288 0 M V30 19 H -4.415168 2.645998 0.174249 0 M V30 20 H -5.307773 -0.659775 -0.496237 0 M V30 21 H -4.032850 -2.605381 -0.901642 0 M V30 22 H -1.643997 -2.367943 -0.887191 0 M V30 23 H -1.667059 2.726274 0.461189 0 M V30 24 H 0.692008 1.865721 0.157315 0 M V30 25 H 0.595555 -1.829186 -0.835310 0 M V30 26 H 1.496767 -0.338576 -1.192388 0 M V30 27 H 1.250026 -1.755761 1.504349 0 M V30 28 H 1.662156 -0.027426 1.416073 0 M V30 29 H 3.628078 -1.307081 1.667920 0 M V30 30 H 3.278389 -2.329361 0.236663 0 M V30 31 H 5.096223 -0.581084 -0.088757 0 M V30 32 H 3.818568 -0.552838 -1.318355 0 M V30 33 H 4.762024 2.759885 0.295763 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.935008	-53.480506
f138e7cb1354cbc112b371d71415127d6736e83672b9cfdf104e708a52ff5175	[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -4.680 1.666 0.090 C -3.826 0.688 -0.105 N -4.257 -0.601 -0.323 C -3.493 -1.675 -0.541 N -2.181 -1.572 -0.550 C -1.603 -0.340 -0.342 C -2.401 0.799 -0.139 N -1.489 1.827 -0.012 C -0.242 1.355 -0.138 N -0.281 0.033 -0.358 C 0.914 -0.837 -0.529 C 1.702 -1.006 0.788 C 3.180 -1.373 0.590 C 4.024 -0.373 -0.231 C 3.766 1.089 0.114 O 2.624 1.539 0.105 O 4.844 1.757 0.349 H -5.672 1.504 0.109 H -4.362 2.623 0.215 H -5.274 -0.750 -0.271 H -3.979 -2.634 -0.745 H -1.609 -2.384 -0.749 H -1.713 2.803 0.134 H 0.653 1.970 -0.108 H 0.559 -1.799 -0.909 H 1.546 -0.331 -1.276 H 1.220 -1.783 1.387 H 1.605 -0.063 1.361 H 3.634 -1.507 1.579 H 3.237 -2.345 0.043 H 5.097 -0.584 -0.100 H 3.810 -0.439 -1.300 H 4.707 2.717 0.527[\XYZ]	[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -4.6802 1.6659 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 0.6875 -0.1049 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2566 -0.6012 -0.3229 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -1.6752 -0.5415 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1808 -1.5718 -0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 -0.3402 -0.3418 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4007 0.7986 -0.1395 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4891 1.8265 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 1.3553 -0.1383 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2813 0.0330 -0.3578 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -0.8365 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 -1.0060 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -1.3735 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 -0.3733 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 1.0892 0.1144 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6242 1.5387 0.1047 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8441 1.7571 0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6719 1.5036 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 2.6230 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 -0.7497 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -2.6342 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -2.3844 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 2.8029 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 1.9698 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.7994 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -0.3308 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -1.7833 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -0.0626 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -1.5070 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 -2.3452 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -0.5835 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 -0.4392 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 2.7168 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.680188 1.665908 0.090034 0 M V30 2 C -3.826393 0.687536 -0.104931 0 VAL=3 M V30 3 N -4.256568 -0.601197 -0.322866 0 M V30 4 C -3.493144 -1.675231 -0.541450 0 VAL=3 M V30 5 N -2.180762 -1.571803 -0.550014 0 M V30 6 C -1.603489 -0.340173 -0.341790 0 VAL=3 M V30 7 C -2.400688 0.798592 -0.139469 0 VAL=3 M V30 8 N -1.489072 1.826511 -0.011515 0 M V30 9 C -0.242322 1.355333 -0.138267 0 VAL=3 M V30 10 N -0.281271 0.033031 -0.357752 0 M V30 11 C 0.913613 -0.836516 -0.528567 0 M V30 12 C 1.701792 -1.006049 0.787754 0 M V30 13 C 3.179575 -1.373460 0.590282 0 M V30 14 C 4.023518 -0.373344 -0.230581 0 M V30 15 C 3.766140 1.089192 0.114384 0 VAL=3 M V30 16 O 2.624210 1.538695 0.104746 0 VAL=1 M V30 17 O 4.844112 1.757149 0.349310 0 M V30 18 H -5.671948 1.503597 0.108696 0 M V30 19 H -4.361673 2.623042 0.214600 0 M V30 20 H -5.274089 -0.749743 -0.271213 0 M V30 21 H -3.978543 -2.634208 -0.744696 0 M V30 22 H -1.609448 -2.384419 -0.749411 0 M V30 23 H -1.712909 2.802918 0.134133 0 M V30 24 H 0.652633 1.969805 -0.108392 0 M V30 25 H 0.559119 -1.799356 -0.909143 0 M V30 26 H 1.546294 -0.330815 -1.276169 0 M V30 27 H 1.219742 -1.783329 1.386662 0 M V30 28 H 1.605441 -0.062610 1.360938 0 M V30 29 H 3.634131 -1.507019 1.579231 0 M V30 30 H 3.237231 -2.345167 0.043066 0 M V30 31 H 5.097274 -0.583514 -0.100217 0 M V30 32 H 3.809566 -0.439165 -1.300499 0 M V30 33 H 4.706597 2.716798 0.527384 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.935727	-53.481097
bf40d654c9ae4e24866f85027a7d18604872e804aea1e50df37a14a86c10f1f1	[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -5.527 1.058 -0.223 C -4.435 0.328 -0.315 N -4.528 -0.975 -0.740 C -3.512 -1.831 -0.880 N -2.252 -1.455 -0.599 C -2.038 -0.170 -0.164 C -3.090 0.726 -0.016 N -2.514 1.886 0.431 C -1.195 1.709 0.549 N -0.881 0.453 0.186 C 0.469 -0.167 0.203 C 1.624 0.841 0.208 C 2.944 0.055 0.107 C 4.186 0.949 0.142 C 5.461 0.046 -0.004 O 5.289 -1.122 -0.161 O 6.600 0.650 0.055 H -5.509 2.021 0.085 H -6.442 0.690 -0.456 H -5.458 -1.330 -0.971 H -3.708 -2.844 -1.225 H -1.492 -2.122 -0.710 H -2.988 2.758 0.649 H -0.498 2.464 0.887 H 0.525 -0.809 -0.682 H 0.510 -0.802 1.095 H 1.606 1.425 1.133 H 1.523 1.525 -0.639 H 2.951 -0.518 -0.825 H 3.003 -0.659 0.934 H 4.282 1.490 1.086 H 4.211 1.658 -0.690 H 6.661 1.609 0.188[\XYZ]	[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.5269 1.0584 -0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 0.3283 -0.3153 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5285 -0.9754 -0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -1.8310 -0.8802 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2521 -1.4549 -0.5987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 -0.1698 -0.1639 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0904 0.7262 -0.0160 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5144 1.8859 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 1.7093 0.5492 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8813 0.4533 0.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -0.1674 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 0.8409 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 0.0551 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 0.9491 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 0.0463 -0.0043 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2890 -1.1215 -0.1615 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6002 0.6497 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 2.0209 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4420 0.6900 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4579 -1.3304 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 -2.8438 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -2.1217 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 2.7580 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 2.4639 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -0.8090 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -0.8016 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 1.4246 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 1.5248 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -0.5181 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -0.6587 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 1.4901 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 1.6576 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 1.6087 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.526894 1.058371 -0.223250 0 M V30 2 C -4.435133 0.328283 -0.315294 0 VAL=3 M V30 3 N -4.528481 -0.975384 -0.740325 0 M V30 4 C -3.512116 -1.831048 -0.880159 0 VAL=3 M V30 5 N -2.252134 -1.454913 -0.598668 0 M V30 6 C -2.037813 -0.169800 -0.163896 0 VAL=3 M V30 7 C -3.090418 0.726172 -0.015995 0 VAL=3 M V30 8 N -2.514381 1.885874 0.430796 0 M V30 9 C -1.194516 1.709337 0.549181 0 VAL=3 M V30 10 N -0.881301 0.453283 0.185880 0 M V30 11 C 0.468953 -0.167409 0.202979 0 M V30 12 C 1.623853 0.840933 0.208338 0 M V30 13 C 2.944450 0.055085 0.106899 0 M V30 14 C 4.186315 0.949074 0.141672 0 M V30 15 C 5.460666 0.046269 -0.004254 0 VAL=3 M V30 16 O 5.289030 -1.121509 -0.161474 0 VAL=1 M V30 17 O 6.600178 0.649675 0.055190 0 M V30 18 H -5.509086 2.020944 0.085384 0 M V30 19 H -6.441983 0.690048 -0.455908 0 M V30 20 H -5.457928 -1.330381 -0.971059 0 M V30 21 H -3.708306 -2.843811 -1.224973 0 M V30 22 H -1.492076 -2.121709 -0.709748 0 M V30 23 H -2.988004 2.757977 0.648956 0 M V30 24 H -0.497677 2.463947 0.886802 0 M V30 25 H 0.524816 -0.808951 -0.681650 0 M V30 26 H 0.510036 -0.801570 1.095363 0 M V30 27 H 1.606185 1.424582 1.132926 0 M V30 28 H 1.523041 1.524789 -0.638936 0 M V30 29 H 2.950589 -0.518080 -0.824986 0 M V30 30 H 3.003152 -0.658654 0.934003 0 M V30 31 H 4.282246 1.490127 1.085626 0 M V30 32 H 4.210740 1.657584 -0.689630 0 M V30 33 H 6.660985 1.608735 0.187732 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.894433	-53.455535
b6c2a26ba39f7500d3e2dd267095dbdf7e8d9cab2bd78e94a9c6271e0c115587	[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -5.229 1.055 0.610 C -4.430 0.209 0.008 N -4.707 -1.049 -0.432 C -3.725 -1.827 -0.912 N -2.425 -1.366 -0.941 C -2.085 -0.174 -0.454 C -3.087 0.687 -0.098 N -2.460 1.821 0.368 C -1.206 1.839 0.065 N -0.929 0.583 -0.442 C 0.499 0.068 -0.608 C 1.618 0.620 0.224 C 2.895 -0.018 -0.313 C 4.085 0.783 0.232 C 5.556 -0.031 0.319 O 5.655 -1.171 0.592 O 6.490 0.861 0.276 H -4.915 1.966 0.866 H -5.976 0.754 1.246 H -5.692 -1.293 -0.391 H -3.926 -2.877 -1.067 H -1.647 -2.072 -1.172 H -2.883 2.672 0.727 H -0.550 2.610 0.186 H 0.824 0.316 -1.617 H 0.418 -1.009 -0.677 H 1.504 0.493 1.251 H 1.742 1.712 -0.028 H 2.953 0.001 -1.352 H 2.835 -1.006 0.131 H 3.912 1.260 1.178 H 4.281 1.567 -0.510 H 6.380 1.784 0.392[\XYZ]	[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.2290 1.0549 0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 0.2094 0.0075 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7069 -1.0493 -0.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -1.8271 -0.9116 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4251 -1.3662 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -0.1739 -0.4543 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0865 0.6865 -0.0984 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4597 1.8206 0.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 1.8389 0.0654 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9286 0.5830 -0.4423 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 0.0679 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 0.6199 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 -0.0184 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 0.7834 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 -0.0312 0.3191 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6549 -1.1711 0.5925 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4902 0.8614 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 1.9656 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 0.7538 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 -1.2928 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 -2.8767 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -2.0718 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 2.6717 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 2.6104 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 0.3162 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -1.0093 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 0.4925 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 1.7115 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 0.0006 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -1.0059 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 1.2599 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 1.5668 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3801 1.7841 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.228951 1.054944 0.609757 0 M V30 2 C -4.429750 0.209393 0.007543 0 VAL=3 M V30 3 N -4.706876 -1.049300 -0.431661 0 M V30 4 C -3.725090 -1.827070 -0.911623 0 VAL=3 M V30 5 N -2.425071 -1.366243 -0.941263 0 M V30 6 C -2.084717 -0.173908 -0.454324 0 VAL=3 M V30 7 C -3.086530 0.686523 -0.098412 0 VAL=3 M V30 8 N -2.459706 1.820554 0.368243 0 M V30 9 C -1.206149 1.838919 0.065376 0 VAL=3 M V30 10 N -0.928622 0.583026 -0.442287 0 M V30 11 C 0.499226 0.067891 -0.607607 0 M V30 12 C 1.617871 0.619902 0.223618 0 M V30 13 C 2.894935 -0.018373 -0.312637 0 M V30 14 C 4.084786 0.783409 0.232347 0 M V30 15 C 5.555595 -0.031157 0.319120 0 VAL=3 M V30 16 O 5.654861 -1.171068 0.592485 0 VAL=1 M V30 17 O 6.490200 0.861447 0.275791 0 M V30 18 H -4.915433 1.965591 0.865615 0 M V30 19 H -5.975879 0.753833 1.245965 0 M V30 20 H -5.692316 -1.292835 -0.390628 0 M V30 21 H -3.925974 -2.876749 -1.066837 0 M V30 22 H -1.646762 -2.071845 -1.171887 0 M V30 23 H -2.883263 2.671737 0.726610 0 M V30 24 H -0.550446 2.610365 0.186006 0 M V30 25 H 0.823863 0.316237 -1.617041 0 M V30 26 H 0.417946 -1.009273 -0.677216 0 M V30 27 H 1.503901 0.492544 1.250975 0 M V30 28 H 1.742423 1.711544 -0.028243 0 M V30 29 H 2.952914 0.000636 -1.351866 0 M V30 30 H 2.834590 -1.005900 0.130971 0 M V30 31 H 3.912463 1.259882 1.177591 0 M V30 32 H 4.281168 1.566847 -0.509604 0 M V30 33 H 6.380102 1.784082 0.392355 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.797395	-53.381539
914ba3627bec4102b1b9332ddd1870fc02f7667c4d32875e9f90a452cb165b25	[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -5.437 1.502 -0.659 C -4.435 0.589 -0.431 N -4.654 -0.694 -0.767 C -3.830 -1.693 -0.657 N -2.533 -1.557 -0.407 C -2.162 -0.317 0.042 C -3.030 0.793 -0.170 N -2.231 1.837 0.290 C -1.009 1.454 0.501 N -0.871 0.141 0.219 C 0.348 -0.700 0.604 C 1.630 0.197 0.487 C 3.004 -0.461 0.274 C 4.045 0.616 0.308 C 5.535 0.365 -0.217 O 5.904 -0.711 -0.539 O 6.340 1.394 -0.041 H -5.282 2.478 -0.487 H -6.330 1.131 -1.052 H -5.550 -0.753 -1.220 H -4.235 -2.699 -0.939 H -1.910 -2.446 -0.452 H -2.572 2.727 0.623 H -0.374 2.219 0.967 H 0.434 -1.639 0.053 H 0.230 -1.075 1.620 H 1.640 0.701 1.469 H 1.516 0.992 -0.207 H 2.926 -0.875 -0.734 H 3.278 -1.260 0.958 H 4.193 1.043 1.284 H 3.604 1.372 -0.366 H 6.069 2.261 0.255[\XYZ]	[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.4372 1.5015 -0.6592 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 0.5893 -0.4314 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6536 -0.6939 -0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -1.6926 -0.6567 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5326 -1.5569 -0.4073 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -0.3168 0.0424 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0304 0.7934 -0.1703 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2314 1.8370 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 1.4536 0.5010 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8709 0.1406 0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 -0.7003 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6302 0.1971 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.4608 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 0.6163 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 0.3652 -0.2169 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9041 -0.7112 -0.5393 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3405 1.3937 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 2.4776 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3299 1.1310 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5498 -0.7533 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 -2.6985 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -2.4459 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 2.7273 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 2.2193 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -1.6385 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 -1.0754 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 0.7012 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 0.9923 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -0.8752 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -1.2599 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 1.0431 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 1.3716 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.2611 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.437203 1.501530 -0.659231 0 M V30 2 C -4.434710 0.589289 -0.431437 0 VAL=3 M V30 3 N -4.653572 -0.693912 -0.767293 0 M V30 4 C -3.830378 -1.692564 -0.656682 0 VAL=3 M V30 5 N -2.532578 -1.556945 -0.407330 0 M V30 6 C -2.161555 -0.316797 0.042396 0 VAL=3 M V30 7 C -3.030380 0.793365 -0.170303 0 VAL=3 M V30 8 N -2.231424 1.837020 0.290277 0 M V30 9 C -1.009004 1.453574 0.501038 0 VAL=3 M V30 10 N -0.870900 0.140555 0.219409 0 M V30 11 C 0.348258 -0.700307 0.604278 0 M V30 12 C 1.630193 0.197100 0.487297 0 M V30 13 C 3.004364 -0.460763 0.274217 0 M V30 14 C 4.044917 0.616297 0.307578 0 M V30 15 C 5.534571 0.365241 -0.216878 0 VAL=3 M V30 16 O 5.904139 -0.711240 -0.539302 0 VAL=1 M V30 17 O 6.340480 1.393677 -0.040738 0 M V30 18 H -5.282123 2.477577 -0.486605 0 M V30 19 H -6.329852 1.131034 -1.052462 0 M V30 20 H -5.549810 -0.753294 -1.219717 0 M V30 21 H -4.235095 -2.698518 -0.938862 0 M V30 22 H -1.910384 -2.445901 -0.452043 0 M V30 23 H -2.571980 2.727323 0.623166 0 M V30 24 H -0.374411 2.219324 0.967145 0 M V30 25 H 0.433721 -1.638539 0.053054 0 M V30 26 H 0.229602 -1.075445 1.620006 0 M V30 27 H 1.639796 0.701224 1.468535 0 M V30 28 H 1.516337 0.992321 -0.207007 0 M V30 29 H 2.926292 -0.875218 -0.733711 0 M V30 30 H 3.278384 -1.259871 0.958053 0 M V30 31 H 4.193373 1.043120 1.284107 0 M V30 32 H 3.603655 1.371644 -0.365640 0 M V30 33 H 6.068976 2.261061 0.255383 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.812793	-53.389212
45017ce3dcf92eb9f84af1f6641560688c6de95954a091a53347a9713635d86a	[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -5.427 1.040 -0.575 C -4.352 0.274 -0.548 N -4.318 -1.051 -0.941 C -3.266 -1.882 -0.735 N -2.035 -1.473 -0.457 C -1.976 -0.176 0.036 C -3.080 0.701 0.019 N -2.536 1.819 0.603 C -1.256 1.634 1.009 N -0.837 0.408 0.658 C 0.545 -0.106 0.482 C 1.522 1.113 -0.064 C 3.004 0.834 -0.718 C 4.304 1.111 0.042 C 5.147 -0.118 0.063 O 4.800 -1.276 -0.093 O 6.417 0.187 0.118 H -5.464 1.979 -0.170 H -6.310 0.785 -1.002 H -5.174 -1.604 -1.220 H -3.391 -2.883 -1.043 H -1.186 -2.039 -0.296 H -3.233 2.570 0.799 H -0.646 2.477 1.315 H 0.448 -0.810 -0.310 H 0.994 -0.392 1.409 H 1.502 1.640 0.843 H 0.897 1.451 -0.857 H 2.844 1.483 -1.601 H 3.072 -0.161 -1.149 H 4.103 1.159 1.057 H 4.898 2.038 -0.270 H 6.733 1.097 -0.070[\XYZ]	[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.4275 1.0402 -0.5747 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 0.2737 -0.5479 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3180 -1.0511 -0.9414 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -1.8819 -0.7345 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0354 -1.4730 -0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -0.1758 0.0358 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0798 0.7009 0.0189 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5358 1.8188 0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 1.6338 1.0093 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8373 0.4077 0.6576 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -0.1063 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 1.1126 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 0.8340 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 1.1108 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 -0.1176 0.0631 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8002 -1.2764 -0.0929 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4170 0.1869 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4635 1.9788 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3099 0.7850 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 -1.6035 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3911 -2.8835 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -2.0388 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 2.5700 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 2.4770 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -0.8099 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -0.3919 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 1.6400 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 1.4509 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 1.4833 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -0.1612 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 1.1590 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 2.0381 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 1.0972 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.427487 1.040167 -0.574658 0 M V30 2 C -4.352247 0.273733 -0.547940 0 VAL=3 M V30 3 N -4.317952 -1.051083 -0.941430 0 M V30 4 C -3.265646 -1.881950 -0.734546 0 VAL=3 M V30 5 N -2.035420 -1.472976 -0.457407 0 M V30 6 C -1.976271 -0.175795 0.035788 0 VAL=3 M V30 7 C -3.079782 0.700903 0.018949 0 VAL=3 M V30 8 N -2.535769 1.818772 0.603013 0 M V30 9 C -1.255907 1.633780 1.009297 0 VAL=3 M V30 10 N -0.837261 0.407664 0.657642 0 M V30 11 C 0.544853 -0.106262 0.482074 0 M V30 12 C 1.522430 1.112633 -0.064348 0 M V30 13 C 3.003729 0.834018 -0.717878 0 M V30 14 C 4.304321 1.110832 0.041745 0 M V30 15 C 5.146931 -0.117640 0.063108 0 VAL=3 M V30 16 O 4.800207 -1.276443 -0.092928 0 VAL=1 M V30 17 O 6.417016 0.186880 0.118253 0 M V30 18 H -5.463517 1.978849 -0.169883 0 M V30 19 H -6.309925 0.784969 -1.001790 0 M V30 20 H -5.174432 -1.603523 -1.220288 0 M V30 21 H -3.391088 -2.883473 -1.043149 0 M V30 22 H -1.186342 -2.038841 -0.295787 0 M V30 23 H -3.233422 2.570045 0.798906 0 M V30 24 H -0.646006 2.477017 1.314801 0 M V30 25 H 0.447785 -0.809937 -0.309723 0 M V30 26 H 0.993768 -0.391860 1.409184 0 M V30 27 H 1.501861 1.639955 0.843367 0 M V30 28 H 0.897323 1.450939 -0.857326 0 M V30 29 H 2.844286 1.483265 -1.600720 0 M V30 30 H 3.072307 -0.161247 -1.148638 0 M V30 31 H 4.103350 1.158990 1.056596 0 M V30 32 H 4.897656 2.038131 -0.270165 0 M V30 33 H 6.733432 1.097178 -0.070486 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.80131	-53.371301
eeaa046d9a7cf58d74113c4bda0067da6b62b537ab1abff33309edb24a551d1f	[H].[H].[H].[H].[H].[H]OC(O)C([H])([H])C([H])CCN1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -5.516 1.021 -0.465 C -4.430 0.279 -0.405 N -4.423 -1.036 -0.931 C -3.367 -1.845 -0.973 N -2.168 -1.459 -0.505 C -2.038 -0.119 -0.061 C -3.139 0.725 0.007 N -2.651 1.924 0.551 C -1.345 1.790 0.776 N -0.935 0.548 0.394 C 0.446 -0.008 0.690 C 1.672 0.905 0.091 C 2.928 -0.004 0.270 C 4.179 0.884 -0.090 C 5.481 -0.016 -0.126 O 5.273 -1.162 -0.481 O 6.618 0.574 0.114 H -5.488 1.965 -0.121 H -6.415 0.714 -0.890 H -5.290 -1.384 -1.392 H -3.446 -2.847 -1.423 H -1.417 -2.128 -0.555 H -3.158 2.785 0.672 H -0.640 2.514 1.147 H 0.411 -1.164 0.173 H 0.509 -0.119 1.984 H 1.740 2.053 0.688 H 1.498 1.163 -1.119 H 2.888 -0.997 -0.357 H 2.934 -0.339 1.436 H 4.403 1.672 0.686 H 4.110 1.289 -1.163 H 6.691 1.542 0.249[\XYZ]	[V2000] ChemNLP 3D 33 29 0 0 0 0 0 0 0 0999 V2000 -5.5165 1.0213 -0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4303 0.2793 -0.4054 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4234 -1.0362 -0.9307 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -1.8447 -0.9727 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1677 -1.4589 -0.5045 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -0.1190 -0.0613 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1392 0.7245 0.0067 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6509 1.9244 0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 1.7900 0.7761 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9349 0.5480 0.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -0.0076 0.6895 C 0 0 0 0 0 2 0 0 0 0 0 0 1.6723 0.9047 0.0907 C 0 0 0 0 0 2 0 0 0 0 0 0 2.9282 -0.0038 0.2696 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1794 0.8837 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 -0.0158 -0.1262 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2729 -1.1620 -0.4815 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6180 0.5741 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 1.9653 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4145 0.7137 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2904 -1.3836 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -2.8470 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 -2.1284 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 2.7851 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 2.5145 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -1.1638 0.1732 H 0 0 0 0 0 15 0 0 0 0 0 0 0.5090 -0.1193 1.9844 H 0 0 0 0 0 15 0 0 0 0 0 0 1.7400 2.0533 0.6880 H 0 0 0 0 0 15 0 0 0 0 0 0 1.4979 1.1630 -1.1192 H 0 0 0 0 0 15 0 0 0 0 0 0 2.8879 -0.9972 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -0.3392 1.4360 H 0 0 0 0 0 15 0 0 0 0 0 0 4.4030 1.6723 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 1.2891 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6905 1.5424 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 29 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.516459 1.021285 -0.464980 0 M V30 2 C -4.430332 0.279313 -0.405428 0 VAL=3 M V30 3 N -4.423407 -1.036212 -0.930746 0 M V30 4 C -3.367061 -1.844740 -0.972712 0 VAL=3 M V30 5 N -2.167709 -1.458937 -0.504544 0 M V30 6 C -2.037612 -0.119042 -0.061257 0 VAL=3 M V30 7 C -3.139205 0.724501 0.006685 0 VAL=3 M V30 8 N -2.650884 1.924354 0.550877 0 M V30 9 C -1.344816 1.790004 0.776068 0 VAL=3 M V30 10 N -0.934873 0.547994 0.393525 0 M V30 11 C 0.446054 -0.007612 0.689508 0 VAL=2 M V30 12 C 1.672299 0.904667 0.090722 0 VAL=2 M V30 13 C 2.928208 -0.003802 0.269571 0 VAL=3 M V30 14 C 4.179352 0.883733 -0.090473 0 M V30 15 C 5.480654 -0.015803 -0.126209 0 VAL=3 M V30 16 O 5.272944 -1.162015 -0.481456 0 VAL=1 M V30 17 O 6.618050 0.574143 0.113937 0 M V30 18 H -5.488252 1.965287 -0.121431 0 M V30 19 H -6.414508 0.713668 -0.890033 0 M V30 20 H -5.290442 -1.383628 -1.391636 0 M V30 21 H -3.446108 -2.847033 -1.423092 0 M V30 22 H -1.417167 -2.128367 -0.555398 0 M V30 23 H -3.157673 2.785142 0.671579 0 M V30 24 H -0.640006 2.514489 1.147487 0 M V30 25 H 0.410865 -1.163812 0.173206 0 VAL=-1 M V30 26 H 0.508997 -0.119295 1.984361 0 VAL=-1 M V30 27 H 1.739992 2.053307 0.687956 0 VAL=-1 M V30 28 H 1.497911 1.163033 -1.119199 0 VAL=-1 M V30 29 H 2.887924 -0.997205 -0.356900 0 M V30 30 H 2.934120 -0.339216 1.436022 0 VAL=-1 M V30 31 H 4.402978 1.672281 0.685988 0 M V30 32 H 4.110358 1.289067 -1.163480 0 M V30 33 H 6.690536 1.542364 0.249357 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 12 13 M V30 22 1 13 14 M V30 23 1 13 29 M V30 24 1 14 15 M V30 25 1 14 31 M V30 26 1 14 32 M V30 27 1 15 16 M V30 28 1 15 17 M V30 29 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.788362	-53.358889
921996e097a7b2b1dfc785e46b9263cceb5ea501d366d97640ef5b29b70ace39	[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -5.579 0.914 -0.038 C -4.450 0.253 -0.284 N -4.510 -1.027 -0.759 C -3.451 -1.787 -1.038 N -2.187 -1.364 -0.777 C -2.024 -0.104 -0.222 C -3.124 0.743 -0.049 N -2.595 1.904 0.482 C -1.266 1.749 0.642 N -0.892 0.529 0.183 C 0.475 -0.079 0.215 C 1.659 0.907 0.180 C 2.958 0.112 0.160 C 4.231 0.972 -0.061 C 5.457 0.001 0.016 O 5.248 -1.221 0.216 O 6.636 0.540 -0.100 H -5.553 1.879 0.251 H -6.503 0.525 -0.280 H -5.435 -1.389 -0.942 H -3.567 -2.775 -1.501 H -1.407 -2.019 -0.886 H -3.076 2.746 0.812 H -0.627 2.514 1.031 H 0.561 -0.767 -0.628 H 0.528 -0.720 1.124 H 1.598 1.620 0.999 H 1.625 1.483 -0.769 H 2.901 -0.664 -0.644 H 3.067 -0.447 1.118 H 4.336 1.723 0.747 H 4.197 1.470 -1.071 H 6.815 1.525 -0.312[\XYZ]	[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.5789 0.9139 -0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 0.2527 -0.2843 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5095 -1.0273 -0.7588 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 -1.7869 -1.0383 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1873 -1.3637 -0.7772 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 -0.1044 -0.2224 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1240 0.7435 -0.0488 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5945 1.9035 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 1.7487 0.6425 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8920 0.5293 0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 -0.0788 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 0.9067 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 0.1117 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 0.9723 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 0.0011 0.0162 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2480 -1.2213 0.2159 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6363 0.5401 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5534 1.8788 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 0.5252 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 -1.3889 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 -2.7754 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -2.0187 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 2.7460 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 2.5143 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -0.7672 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -0.7200 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 1.6198 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 1.4834 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -0.6639 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -0.4474 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 1.7230 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 1.4703 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 1.5248 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.578882 0.913927 -0.037706 0 M V30 2 C -4.449545 0.252684 -0.284321 0 VAL=3 M V30 3 N -4.509507 -1.027307 -0.758785 0 M V30 4 C -3.451418 -1.786885 -1.038300 0 VAL=3 M V30 5 N -2.187339 -1.363740 -0.777173 0 M V30 6 C -2.023879 -0.104439 -0.222396 0 VAL=3 M V30 7 C -3.124022 0.743480 -0.048801 0 VAL=3 M V30 8 N -2.594531 1.903514 0.482136 0 M V30 9 C -1.265957 1.748695 0.642470 0 VAL=3 M V30 10 N -0.892006 0.529328 0.182697 0 M V30 11 C 0.475400 -0.078782 0.214843 0 M V30 12 C 1.659264 0.906738 0.180320 0 M V30 13 C 2.958393 0.111724 0.160190 0 M V30 14 C 4.230914 0.972291 -0.061410 0 M V30 15 C 5.456779 0.001140 0.016187 0 VAL=3 M V30 16 O 5.248009 -1.221255 0.215883 0 VAL=1 M V30 17 O 6.636307 0.540142 -0.099979 0 M V30 18 H -5.553401 1.878799 0.251314 0 M V30 19 H -6.502737 0.525226 -0.280147 0 M V30 20 H -5.435388 -1.388936 -0.941848 0 M V30 21 H -3.567326 -2.775405 -1.501474 0 M V30 22 H -1.407323 -2.018660 -0.885778 0 M V30 23 H -3.076342 2.745990 0.811715 0 M V30 24 H -0.627008 2.514262 1.030659 0 M V30 25 H 0.561160 -0.767213 -0.628253 0 M V30 26 H 0.528213 -0.719991 1.123987 0 M V30 27 H 1.597646 1.619760 0.999031 0 M V30 28 H 1.624634 1.483353 -0.768928 0 M V30 29 H 2.901474 -0.663941 -0.643506 0 M V30 30 H 3.066956 -0.447352 1.117694 0 M V30 31 H 4.336244 1.722987 0.747245 0 M V30 32 H 4.197311 1.470313 -1.071326 0 M V30 33 H 6.815258 1.524777 -0.312325 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.874682	-53.439399
245a07c45f83872c9638c50b4a6f0febdf02b574d8bf2043005c265a90d04972	[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21	[XYZ] 33 H16 C10 N5 O2 N -5.523 1.094 -0.228 C -4.462 0.330 -0.298 N -4.588 -0.999 -0.634 C -3.596 -1.884 -0.737 N -2.311 -1.485 -0.586 C -2.044 -0.179 -0.241 C -3.086 0.730 -0.098 N -2.464 1.886 0.305 C -1.166 1.695 0.436 N -0.867 0.442 0.068 C 0.503 -0.169 0.079 C 1.651 0.850 0.427 C 2.961 0.080 0.274 C 4.220 0.962 0.374 C 5.466 0.066 -0.054 O 5.297 -1.078 -0.419 O 6.595 0.638 0.087 H -5.472 2.073 0.024 H -6.489 0.789 -0.402 H -5.523 -1.392 -0.817 H -3.770 -2.917 -1.055 H -1.566 -2.160 -0.631 H -2.903 2.746 0.569 H -0.452 2.471 0.737 H 0.676 -0.575 -0.950 H 0.453 -1.003 0.830 H 1.541 1.177 1.490 H 1.637 1.714 -0.289 H 3.002 -0.387 -0.747 H 3.007 -0.738 1.002 H 4.416 1.358 1.395 H 4.221 1.814 -0.351 H 6.661 1.555 0.472[\XYZ]	[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.5229 1.0944 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 0.3296 -0.2981 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5875 -0.9985 -0.6344 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -1.8843 -0.7372 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3111 -1.4854 -0.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -0.1790 -0.2410 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0860 0.7299 -0.0983 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4644 1.8860 0.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 1.6948 0.4365 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8672 0.4424 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 -0.1693 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 0.8497 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 0.0804 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 0.9622 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 0.0663 -0.0537 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2973 -1.0778 -0.4188 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5953 0.6377 0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4720 2.0734 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 0.7889 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5225 -1.3920 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -2.9172 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 -2.1601 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 2.7460 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 2.4705 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -0.5750 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 -1.0029 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 1.1772 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 1.7136 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -0.3865 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -0.7376 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 1.3577 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 1.8136 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 1.5548 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.522937 1.094434 -0.227772 0 M V30 2 C -4.462309 0.329583 -0.298137 0 VAL=3 M V30 3 N -4.587513 -0.998520 -0.634391 0 M V30 4 C -3.595784 -1.884286 -0.737224 0 VAL=3 M V30 5 N -2.311124 -1.485352 -0.586043 0 M V30 6 C -2.043822 -0.178989 -0.240981 0 VAL=3 M V30 7 C -3.085998 0.729899 -0.098326 0 VAL=3 M V30 8 N -2.464401 1.885960 0.304825 0 M V30 9 C -1.165638 1.694794 0.436470 0 VAL=3 M V30 10 N -0.867157 0.442400 0.067988 0 M V30 11 C 0.502583 -0.169302 0.079065 0 M V30 12 C 1.650954 0.849673 0.426671 0 M V30 13 C 2.960517 0.080359 0.274169 0 M V30 14 C 4.219774 0.962219 0.373957 0 M V30 15 C 5.465783 0.066349 -0.053690 0 VAL=3 M V30 16 O 5.297281 -1.077821 -0.418812 0 VAL=1 M V30 17 O 6.595278 0.637693 0.087219 0 M V30 18 H -5.471964 2.073438 0.023601 0 M V30 19 H -6.489276 0.788913 -0.402153 0 M V30 20 H -5.522532 -1.392034 -0.816607 0 M V30 21 H -3.770201 -2.917245 -1.054530 0 M V30 22 H -1.566086 -2.160141 -0.631117 0 M V30 23 H -2.903089 2.746049 0.569500 0 M V30 24 H -0.452176 2.470527 0.737130 0 M V30 25 H 0.676304 -0.574980 -0.950369 0 M V30 26 H 0.452536 -1.002852 0.830474 0 M V30 27 H 1.540854 1.177160 1.490443 0 M V30 28 H 1.637373 1.713590 -0.289417 0 M V30 29 H 3.002250 -0.386531 -0.747028 0 M V30 30 H 3.006795 -0.737641 1.001870 0 M V30 31 H 4.415836 1.357682 1.395209 0 M V30 32 H 4.220584 1.813593 -0.350883 0 M V30 33 H 6.661185 1.554784 0.472215 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]	3	-813.882881	-53.44427
699ffa4cbe05a17d1b91a040a917936b38e49219d7bc395c45fc179e9e6d68f8	[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 1.824 -1.813 -1.218 C 3.174 -1.538 -0.569 S 3.622 0.224 -0.572 C 2.443 0.900 0.646 N 3.144 1.465 1.781 N 1.656 1.931 -0.018 C 0.668 2.521 0.889 C -0.543 1.630 0.942 C -1.422 1.560 1.973 C -2.586 0.698 1.968 O -3.407 0.587 2.842 N -2.665 -0.049 0.764 N -3.659 -0.955 0.504 C -3.395 -1.448 -0.688 N -4.134 -2.419 -1.266 C -2.203 -0.870 -1.234 N -1.587 -1.085 -2.463 O -2.089 -1.874 -3.238 O -0.565 -0.455 -2.693 C -1.782 0.026 -0.249 N -0.734 0.869 -0.171 H 1.649 -2.888 -1.273 H 1.793 -1.399 -2.225 H 1.018 -1.362 -0.639 H 3.197 -1.930 0.452 H 3.969 -2.023 -1.138 H 1.768 0.115 1.005 H 3.623 0.718 2.269 H 3.845 2.116 1.444 H 2.295 2.660 -0.330 H 1.080 2.671 1.896 H 0.376 3.494 0.481 H -1.276 2.163 2.860 H -5.059 -2.566 -0.900 H -3.982 -2.577 -2.249 H -0.056 0.903 -0.929[\XYZ]	[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.8242 -1.8126 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -1.5381 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 0.2240 -0.5721 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 0.9001 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 1.4655 1.7807 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 1.9313 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 2.5209 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 1.6304 0.9422 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4219 1.5605 1.9731 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5862 0.6978 1.9683 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4070 0.5867 2.8422 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6645 -0.0487 0.7641 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 -0.9553 0.5043 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.3947 -1.4483 -0.6880 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1343 -2.4185 -1.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -0.8699 -1.2337 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5867 -1.0851 -2.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -1.8739 -3.2381 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5654 -0.4554 -2.6934 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7822 0.0258 -0.2488 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7342 0.8686 -0.1705 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -2.8880 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.3995 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -1.3622 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -1.9295 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -2.0228 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 0.1152 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 0.7176 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 2.1161 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 2.6597 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 2.6710 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 3.4941 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 2.1627 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 -2.5657 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 -2.5775 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 0.9030 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.824182 -1.812591 -1.218268 0 M V30 2 C 3.173553 -1.538139 -0.568862 0 M V30 3 S 3.622389 0.224032 -0.572075 0 M V30 4 C 2.442826 0.900055 0.646411 0 M V30 5 N 3.143823 1.465458 1.780664 0 M V30 6 N 1.656119 1.931346 -0.017791 0 M V30 7 C 0.667745 2.520855 0.888884 0 M V30 8 C -0.542963 1.630428 0.942180 0 VAL=3 M V30 9 C -1.421863 1.560482 1.973147 0 VAL=3 M V30 10 C -2.586213 0.697754 1.968307 0 VAL=3 M V30 11 O -3.406981 0.586725 2.842189 0 VAL=1 M V30 12 N -2.664507 -0.048716 0.764077 0 M V30 13 N -3.659007 -0.955289 0.504331 0 VAL=2 M V30 14 C -3.394719 -1.448337 -0.687972 0 VAL=3 M V30 15 N -4.134305 -2.418542 -1.265948 0 M V30 16 C -2.202928 -0.869936 -1.233696 0 VAL=3 M V30 17 N -1.586718 -1.085056 -2.462619 0 M V30 18 O -2.088517 -1.873857 -3.238071 0 VAL=1 M V30 19 O -0.565426 -0.455400 -2.693397 0 VAL=1 M V30 20 C -1.782250 0.025850 -0.248832 0 VAL=3 M V30 21 N -0.734234 0.868593 -0.170532 0 M V30 22 H 1.648998 -2.887994 -1.273092 0 M V30 23 H 1.793325 -1.399472 -2.225498 0 M V30 24 H 1.017530 -1.362164 -0.639197 0 M V30 25 H 3.196518 -1.929505 0.451678 0 M V30 26 H 3.969285 -2.022840 -1.138148 0 M V30 27 H 1.768114 0.115177 1.004964 0 M V30 28 H 3.622679 0.717584 2.268622 0 M V30 29 H 3.845265 2.116104 1.443930 0 M V30 30 H 2.294805 2.659749 -0.329772 0 M V30 31 H 1.079737 2.671037 1.895502 0 M V30 32 H 0.376438 3.494093 0.480721 0 M V30 33 H -1.275696 2.162654 2.859759 0 M V30 34 H -5.058687 -2.565689 -0.899865 0 M V30 35 H -3.982310 -2.577474 -2.248973 0 M V30 36 H -0.056008 0.903027 -0.928818 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.256512	-69.319162
69bae85229796d4c3049acbb7dab6a982f66aad50cb9855807ddfdd9f22c1710	[H].[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 2.743 -2.268 -0.331 C 3.787 -1.162 -0.519 S 3.029 0.451 -0.980 C 2.470 1.020 0.601 N 3.568 1.301 1.591 N 1.829 2.262 0.308 C 0.772 2.339 1.275 C -0.483 1.472 0.994 C -1.447 1.433 1.950 C -2.630 0.707 1.927 O -3.478 0.711 2.784 N -2.733 -0.182 0.770 N -3.872 -0.790 0.374 C -3.532 -1.252 -0.852 N -4.475 -1.699 -1.690 C -2.230 -0.938 -1.255 N -1.676 -1.277 -2.490 O -2.222 -2.128 -3.213 O -0.595 -0.689 -2.736 C -1.709 -0.293 -0.151 N -0.664 0.595 0.005 H 3.098 -2.905 0.389 H 2.581 -2.717 -1.268 H 1.804 -1.820 0.044 H 4.341 -0.947 0.368 H 4.487 -1.430 -1.298 H 1.731 0.225 1.163 H 3.608 0.445 2.151 H 4.398 1.406 0.989 H 2.531 2.994 0.455 H 1.108 2.022 2.274 H 0.353 3.320 1.294 H -1.460 1.911 2.931 H -5.432 -1.735 -1.393 H -4.239 -1.855 -2.647 H -0.090 0.703 -0.902[\XYZ]	[V2000] ChemNLP 3D 36 36 0 0 0 0 0 0 0 0999 V2000 2.7430 -2.2677 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -1.1625 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 0.4506 -0.9799 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 1.0204 0.6006 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5678 1.3006 1.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 2.2621 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 2.3390 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 1.4719 0.9945 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4469 1.4331 1.9499 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6296 0.7066 1.9266 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4780 0.7112 2.7839 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7326 -0.1820 0.7697 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 -0.7901 0.3742 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.5315 -1.2515 -0.8515 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4752 -1.6986 -1.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 -0.9380 -1.2547 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6764 -1.2768 -2.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 -2.1282 -3.2134 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5954 -0.6895 -2.7362 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7090 -0.2926 -0.1513 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6636 0.5951 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 -2.9049 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -2.7173 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -1.8196 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -0.9467 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -1.4304 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 0.2247 1.1626 H 0 0 0 0 0 15 0 0 0 0 0 0 3.6082 0.4452 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 1.4061 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 2.9935 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 2.0216 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 3.3200 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 1.9112 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4317 -1.7352 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 -1.8547 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 0.7028 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.742996 -2.267659 -0.330961 0 M V30 2 C 3.786738 -1.162500 -0.519085 0 M V30 3 S 3.028878 0.450614 -0.979882 0 M V30 4 C 2.470219 1.020438 0.600583 0 VAL=3 M V30 5 N 3.567818 1.300561 1.590629 0 M V30 6 N 1.829466 2.262087 0.307742 0 M V30 7 C 0.772250 2.338972 1.275438 0 M V30 8 C -0.483482 1.471922 0.994465 0 VAL=3 M V30 9 C -1.446923 1.433109 1.949903 0 VAL=3 M V30 10 C -2.629640 0.706617 1.926610 0 VAL=3 M V30 11 O -3.478013 0.711168 2.783875 0 VAL=1 M V30 12 N -2.732594 -0.181985 0.769657 0 M V30 13 N -3.871856 -0.790133 0.374153 0 VAL=2 M V30 14 C -3.531534 -1.251501 -0.851549 0 VAL=3 M V30 15 N -4.475179 -1.698619 -1.689972 0 M V30 16 C -2.230296 -0.938027 -1.254742 0 VAL=3 M V30 17 N -1.676430 -1.276789 -2.490269 0 M V30 18 O -2.222399 -2.128172 -3.213367 0 VAL=1 M V30 19 O -0.595390 -0.689452 -2.736198 0 VAL=1 M V30 20 C -1.709000 -0.292601 -0.151283 0 VAL=3 M V30 21 N -0.663640 0.595106 0.005481 0 M V30 22 H 3.098340 -2.904900 0.389167 0 M V30 23 H 2.580705 -2.717323 -1.268128 0 M V30 24 H 1.804268 -1.819638 0.043638 0 M V30 25 H 4.340547 -0.946728 0.367564 0 M V30 26 H 4.486783 -1.430352 -1.297548 0 M V30 27 H 1.730894 0.224740 1.162601 0 VAL=-1 M V30 28 H 3.608240 0.445236 2.150913 0 M V30 29 H 4.397721 1.406118 0.988902 0 M V30 30 H 2.530793 2.993521 0.454991 0 M V30 31 H 1.107761 2.021576 2.274098 0 M V30 32 H 0.353372 3.319994 1.293945 0 M V30 33 H -1.459589 1.911244 2.931464 0 M V30 34 H -5.431707 -1.735196 -1.393363 0 M V30 35 H -4.239360 -1.854681 -2.646754 0 M V30 36 H -0.089867 0.702830 -0.902171 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 5 28 M V30 12 1 5 29 M V30 13 1 6 7 M V30 14 1 6 30 M V30 15 1 7 8 M V30 16 1 7 31 M V30 17 1 7 32 M V30 18 1 8 9 M V30 19 1 8 21 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 12 13 M V30 25 1 12 20 M V30 26 1 13 14 M V30 27 1 14 15 M V30 28 1 14 16 M V30 29 1 15 34 M V30 30 1 15 35 M V30 31 1 16 17 M V30 32 1 16 20 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 20 21 M V30 36 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.172159	-69.241718
683b7686b8de147fd87064a299736039002e38d626d08f69789fab9708c4c1ed	[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 3.029 -1.344 -1.955 C 3.630 -1.330 -0.562 S 3.980 0.409 0.077 C 2.448 0.853 0.958 N 2.606 1.583 2.214 N 1.802 1.747 -0.070 C 0.632 2.502 0.252 C -0.428 1.500 0.622 C -1.119 1.508 1.773 C -2.222 0.621 1.910 O -3.046 0.641 2.760 N -2.482 -0.296 0.804 N -3.741 -0.864 0.628 C -3.755 -1.433 -0.571 N -4.872 -2.076 -1.103 C -2.540 -1.055 -1.250 N -2.124 -1.126 -2.579 O -2.870 -1.697 -3.321 O -0.970 -0.812 -2.828 C -1.790 -0.312 -0.341 N -0.672 0.468 -0.275 H 3.190 -2.377 -2.382 H 3.599 -0.616 -2.535 H 1.978 -1.041 -1.932 H 3.041 -1.764 0.213 H 4.644 -1.794 -0.524 H 1.881 -0.079 1.188 H 3.179 0.915 2.774 H 3.100 2.455 2.050 H 2.432 2.186 -0.732 H 0.866 3.181 1.097 H 0.434 3.093 -0.647 H -1.019 2.188 2.574 H -5.663 -2.116 -0.486 H -5.043 -2.230 -2.077 H -0.097 0.521 -1.132[\XYZ]	[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 3.0289 -1.3443 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -1.3302 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 0.4088 0.0769 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 0.8530 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 1.5830 2.2141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 1.7474 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 2.5021 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 1.5003 0.6217 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1190 1.5083 1.7731 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2216 0.6213 1.9095 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0459 0.6411 2.7596 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4817 -0.2959 0.8039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 -0.8637 0.6282 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.7554 -1.4327 -0.5708 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8720 -2.0757 -1.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 -1.0551 -1.2497 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1237 -1.1257 -2.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -1.6969 -3.3206 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.9697 -0.8125 -2.8281 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7902 -0.3124 -0.3415 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6720 0.4682 -0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 -2.3773 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -0.6162 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 -1.0413 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -1.7644 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -1.7944 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 -0.0787 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 0.9149 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 2.4546 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 2.1864 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 3.1813 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 3.0933 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 2.1875 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 -2.1156 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 -2.2303 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 0.5206 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.028869 -1.344282 -1.955107 0 M V30 2 C 3.630049 -1.330165 -0.561647 0 M V30 3 S 3.979909 0.408838 0.076890 0 M V30 4 C 2.447567 0.853001 0.957814 0 M V30 5 N 2.605622 1.583017 2.214133 0 M V30 6 N 1.801813 1.747363 -0.069596 0 M V30 7 C 0.631504 2.502150 0.251947 0 M V30 8 C -0.427712 1.500259 0.621708 0 VAL=3 M V30 9 C -1.118962 1.508316 1.773136 0 VAL=3 M V30 10 C -2.221634 0.621318 1.909545 0 VAL=3 M V30 11 O -3.045928 0.641085 2.759607 0 VAL=1 M V30 12 N -2.481720 -0.295926 0.803908 0 M V30 13 N -3.740879 -0.863727 0.628182 0 VAL=2 M V30 14 C -3.755360 -1.432711 -0.570842 0 VAL=3 M V30 15 N -4.872034 -2.075657 -1.103485 0 M V30 16 C -2.539911 -1.055094 -1.249743 0 VAL=3 M V30 17 N -2.123713 -1.125687 -2.579009 0 M V30 18 O -2.870066 -1.696926 -3.320577 0 VAL=1 M V30 19 O -0.969740 -0.812484 -2.828106 0 VAL=1 M V30 20 C -1.790210 -0.312352 -0.341498 0 VAL=3 M V30 21 N -0.672029 0.468205 -0.275309 0 M V30 22 H 3.189921 -2.377255 -2.382123 0 M V30 23 H 3.599441 -0.616209 -2.534779 0 M V30 24 H 1.978442 -1.041338 -1.932388 0 M V30 25 H 3.040525 -1.764358 0.212668 0 M V30 26 H 4.643618 -1.794397 -0.523543 0 M V30 27 H 1.881429 -0.078740 1.187662 0 M V30 28 H 3.179387 0.914876 2.773754 0 M V30 29 H 3.100272 2.454642 2.049968 0 M V30 30 H 2.431807 2.186390 -0.731597 0 M V30 31 H 0.866291 3.181338 1.097230 0 M V30 32 H 0.433685 3.093267 -0.646884 0 M V30 33 H -1.019148 2.187537 2.573584 0 M V30 34 H -5.662831 -2.115629 -0.485830 0 M V30 35 H -5.043451 -2.230339 -2.077084 0 M V30 36 H -0.097441 0.520581 -1.132464 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.197866	-69.259452
6709cc0d0f6df759862b67ed0359e6f0fd1591b0af3f36e1445ccac43ab28fad	[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 1.870 -2.280 -1.006 C 2.794 -1.607 0.001 S 3.149 0.126 -0.465 C 2.435 1.324 0.795 N 3.723 1.659 1.449 N 1.813 2.461 0.193 C 0.548 2.767 0.945 C -0.460 1.681 0.868 C -1.241 1.445 1.925 C -2.385 0.515 1.967 O -3.213 0.431 2.896 N -2.513 -0.249 0.784 N -3.426 -1.219 0.489 C -3.216 -1.524 -0.763 N -4.054 -2.290 -1.456 C -2.012 -0.963 -1.261 N -1.741 -0.986 -2.673 O -2.584 -1.537 -3.343 O -0.617 -0.685 -3.071 C -1.672 -0.023 -0.278 N -0.660 0.920 -0.244 H 1.632 -3.294 -0.769 H 2.170 -2.177 -2.076 H 0.861 -1.736 -0.982 H 2.127 -1.618 0.796 H 3.658 -2.157 0.006 H 1.783 0.898 1.554 H 3.546 2.130 2.329 H 4.302 0.845 1.595 H 2.431 3.199 0.323 H 0.695 2.976 2.029 H 0.320 3.667 0.344 H -1.196 1.985 2.870 H -4.953 -2.389 -1.064 H -3.730 -2.855 -2.236 H -0.094 0.996 -1.121[\XYZ]	[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.8697 -2.2803 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -1.6068 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 0.1260 -0.4653 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 1.3243 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 1.6594 1.4492 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 2.4610 0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 2.7673 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 1.6813 0.8680 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2408 1.4447 1.9249 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3848 0.5146 1.9675 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2129 0.4306 2.8964 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5133 -0.2494 0.7836 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -1.2186 0.4895 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.2158 -1.5243 -0.7632 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0541 -2.2900 -1.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -0.9634 -1.2608 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7407 -0.9862 -2.6729 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -1.5373 -3.3426 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6172 -0.6850 -3.0713 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6717 -0.0229 -0.2781 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6597 0.9198 -0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -3.2942 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -2.1772 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 -1.7357 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -1.6177 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -2.1568 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 0.8978 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 2.1300 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 0.8447 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 3.1995 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 2.9758 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 3.6674 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 1.9850 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 -2.3894 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -2.8551 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 0.9962 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.869693 -2.280274 -1.005642 0 M V30 2 C 2.793800 -1.606779 0.001291 0 M V30 3 S 3.149191 0.125979 -0.465321 0 M V30 4 C 2.435227 1.324299 0.794717 0 M V30 5 N 3.723431 1.659437 1.449247 0 M V30 6 N 1.812862 2.460991 0.192519 0 M V30 7 C 0.547626 2.767307 0.945223 0 M V30 8 C -0.459868 1.681264 0.867988 0 VAL=3 M V30 9 C -1.240752 1.444743 1.924934 0 VAL=3 M V30 10 C -2.384803 0.514626 1.967455 0 VAL=3 M V30 11 O -3.212858 0.430599 2.896375 0 VAL=1 M V30 12 N -2.513298 -0.249413 0.783593 0 M V30 13 N -3.426293 -1.218637 0.489492 0 VAL=2 M V30 14 C -3.215772 -1.524322 -0.763213 0 VAL=3 M V30 15 N -4.054094 -2.290002 -1.456018 0 M V30 16 C -2.012090 -0.963394 -1.260820 0 VAL=3 M V30 17 N -1.740652 -0.986237 -2.672945 0 M V30 18 O -2.584070 -1.537261 -3.342570 0 VAL=1 M V30 19 O -0.617179 -0.685031 -3.071301 0 VAL=1 M V30 20 C -1.671658 -0.022875 -0.278127 0 VAL=3 M V30 21 N -0.659665 0.919762 -0.243994 0 M V30 22 H 1.631946 -3.294246 -0.769223 0 M V30 23 H 2.170099 -2.177247 -2.076218 0 M V30 24 H 0.861076 -1.735687 -0.981999 0 M V30 25 H 2.127158 -1.617706 0.795861 0 M V30 26 H 3.658434 -2.156839 0.006401 0 M V30 27 H 1.782578 0.897839 1.553836 0 M V30 28 H 3.545772 2.130025 2.328783 0 M V30 29 H 4.302367 0.844738 1.595311 0 M V30 30 H 2.431280 3.199492 0.322764 0 M V30 31 H 0.695499 2.975799 2.029082 0 M V30 32 H 0.319951 3.667420 0.343849 0 M V30 33 H -1.195819 1.985043 2.870151 0 M V30 34 H -4.953023 -2.389442 -1.064150 0 M V30 35 H -3.730450 -2.855144 -2.235880 0 M V30 36 H -0.094393 0.996244 -1.121268 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.16373	-69.231139
1e625cada673fad29e9ec253cfcbb54b0f70e6cd14edc7fbe7001e82250e6e5d	[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 1.959 -1.906 -1.512 C 3.279 -1.512 -0.814 S 3.533 0.288 -0.755 C 2.395 0.809 0.554 N 3.186 1.263 1.681 N 1.619 1.917 0.076 C 0.681 2.457 1.073 C -0.573 1.650 1.135 C -1.571 1.658 2.088 C -2.826 0.857 1.934 O -3.797 0.905 2.681 N -2.682 -0.041 0.821 N -3.719 -0.898 0.471 C -3.393 -1.431 -0.671 N -4.054 -2.470 -1.228 C -2.117 -0.909 -1.178 N -1.429 -1.138 -2.357 O -1.961 -1.867 -3.187 O -0.383 -0.514 -2.527 C -1.712 0.001 -0.151 N -0.625 0.753 0.073 H 1.939 -2.990 -1.852 H 1.874 -1.208 -2.391 H 1.132 -1.610 -0.761 H 3.297 -1.958 0.195 H 4.109 -1.923 -1.446 H 1.663 -0.002 0.820 H 3.650 0.500 2.162 H 3.911 1.850 1.360 H 2.221 2.707 -0.240 H 1.089 2.440 2.086 H 0.452 3.524 0.801 H -1.601 2.389 2.892 H -4.944 -2.813 -0.836 H -3.750 -2.850 -2.127 H 0.135 0.848 -0.631[\XYZ]	[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.9592 -1.9055 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 -1.5124 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 0.2883 -0.7546 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 0.8089 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 1.2631 1.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 1.9169 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 2.4574 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 1.6498 1.1352 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5710 1.6578 2.0880 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8260 0.8572 1.9336 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7971 0.9048 2.6805 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6819 -0.0409 0.8209 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 -0.8984 0.4715 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.3930 -1.4307 -0.6706 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0543 -2.4704 -1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -0.9088 -1.1778 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4293 -1.1382 -2.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -1.8671 -3.1868 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3834 -0.5138 -2.5267 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7124 0.0010 -0.1508 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6253 0.7530 0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 -2.9900 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -1.2083 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 -1.6097 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -1.9582 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 -1.9234 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -0.0024 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 0.4998 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 1.8496 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 2.7069 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 2.4404 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 3.5236 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 2.3892 2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 -2.8133 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.8500 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 0.8476 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.959239 -1.905519 -1.511631 0 M V30 2 C 3.279438 -1.512427 -0.814275 0 M V30 3 S 3.533496 0.288280 -0.754588 0 M V30 4 C 2.394901 0.808883 0.554142 0 M V30 5 N 3.185981 1.263057 1.680888 0 M V30 6 N 1.619089 1.916929 0.076185 0 M V30 7 C 0.681395 2.457386 1.073386 0 M V30 8 C -0.573350 1.649833 1.135234 0 VAL=3 M V30 9 C -1.571046 1.657807 2.087984 0 VAL=3 M V30 10 C -2.826011 0.857238 1.933635 0 VAL=3 M V30 11 O -3.797099 0.904809 2.680527 0 VAL=1 M V30 12 N -2.681888 -0.040909 0.820876 0 M V30 13 N -3.718651 -0.898356 0.471474 0 VAL=2 M V30 14 C -3.392964 -1.430689 -0.670637 0 VAL=3 M V30 15 N -4.054294 -2.470390 -1.227698 0 M V30 16 C -2.116562 -0.908772 -1.177818 0 VAL=3 M V30 17 N -1.429313 -1.138219 -2.357394 0 M V30 18 O -1.960508 -1.867136 -3.186833 0 VAL=1 M V30 19 O -0.383372 -0.513781 -2.526696 0 VAL=1 M V30 20 C -1.712385 0.000967 -0.150835 0 VAL=3 M V30 21 N -0.625274 0.752978 0.072861 0 M V30 22 H 1.938626 -2.989999 -1.851973 0 M V30 23 H 1.873580 -1.208309 -2.391311 0 M V30 24 H 1.132302 -1.609660 -0.761258 0 M V30 25 H 3.297414 -1.958195 0.195020 0 M V30 26 H 4.108945 -1.923408 -1.445825 0 M V30 27 H 1.663272 -0.002352 0.819715 0 M V30 28 H 3.650386 0.499814 2.161764 0 M V30 29 H 3.911031 1.849614 1.360326 0 M V30 30 H 2.220650 2.706856 -0.239974 0 M V30 31 H 1.088532 2.440448 2.086056 0 M V30 32 H 0.452397 3.523571 0.801297 0 M V30 33 H -1.600851 2.389181 2.892333 0 M V30 34 H -4.944478 -2.813345 -0.836343 0 M V30 35 H -3.750008 -2.850000 -2.127027 0 M V30 36 H 0.134611 0.847573 -0.631128 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.21756	-69.288518
0dfd7f8a43fed25c8d8102212a39802a212c8b33c8c126d11b2a3a66fbf956a9	[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 1.607 -1.698 -1.125 C 2.999 -1.628 -0.451 S 3.612 0.125 -0.328 C 2.259 0.892 0.656 N 2.823 1.306 1.950 N 1.685 1.981 -0.145 C 0.638 2.711 0.646 C -0.505 1.768 0.713 C -1.258 1.556 1.844 C -2.382 0.653 1.962 O -3.123 0.542 2.925 N -2.453 -0.174 0.833 N -3.421 -1.162 0.625 C -3.270 -1.587 -0.604 N -3.955 -2.582 -1.159 C -2.181 -0.832 -1.268 N -1.659 -0.972 -2.552 O -2.285 -1.656 -3.355 O -0.633 -0.343 -2.807 C -1.774 0.059 -0.315 N -0.843 1.072 -0.438 H 1.444 -2.739 -1.453 H 1.567 -1.028 -2.001 H 0.770 -1.467 -0.396 H 3.061 -2.031 0.547 H 3.666 -2.131 -1.132 H 1.375 0.185 0.828 H 3.126 0.455 2.443 H 3.635 1.976 1.800 H 2.465 2.605 -0.456 H 1.038 2.977 1.616 H 0.379 3.596 0.034 H -1.045 2.195 2.723 H -4.856 -2.854 -0.765 H -3.795 -2.737 -2.159 H -0.215 1.014 -1.266[\XYZ]	[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.6065 -1.6977 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 -1.6277 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 0.1251 -0.3280 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 0.8917 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 1.3058 1.9504 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 1.9805 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 2.7106 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 1.7679 0.7134 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2582 1.5564 1.8438 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3821 0.6532 1.9623 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1229 0.5423 2.9246 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4526 -0.1735 0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -1.1625 0.6252 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.2697 -1.5867 -0.6044 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9550 -2.5819 -1.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -0.8320 -1.2678 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6595 -0.9723 -2.5525 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 -1.6562 -3.3548 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6325 -0.3435 -2.8075 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7737 0.0594 -0.3153 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8425 1.0718 -0.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -2.7388 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 -1.0278 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -1.4672 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 -2.0310 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -2.1310 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 0.1855 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 0.4548 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 1.9763 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 2.6051 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 2.9772 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 3.5962 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 2.1952 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 -2.8540 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -2.7374 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 1.0143 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.606510 -1.697730 -1.125245 0 M V30 2 C 2.998753 -1.627679 -0.450545 0 M V30 3 S 3.611758 0.125117 -0.327986 0 M V30 4 C 2.258656 0.891688 0.656118 0 M V30 5 N 2.822959 1.305830 1.950365 0 M V30 6 N 1.685059 1.980524 -0.144988 0 M V30 7 C 0.638426 2.710581 0.645598 0 M V30 8 C -0.505110 1.767949 0.713428 0 VAL=3 M V30 9 C -1.258160 1.556444 1.843766 0 VAL=3 M V30 10 C -2.382123 0.653205 1.962266 0 VAL=3 M V30 11 O -3.122878 0.542333 2.924556 0 VAL=1 M V30 12 N -2.452588 -0.173523 0.832994 0 M V30 13 N -3.421097 -1.162491 0.625231 0 VAL=2 M V30 14 C -3.269677 -1.586748 -0.604450 0 VAL=3 M V30 15 N -3.954988 -2.581924 -1.158748 0 M V30 16 C -2.181145 -0.832029 -1.267775 0 VAL=3 M V30 17 N -1.659457 -0.972300 -2.552498 0 M V30 18 O -2.284940 -1.656241 -3.354793 0 VAL=1 M V30 19 O -0.632505 -0.343454 -2.807460 0 VAL=1 M V30 20 C -1.773725 0.059442 -0.315298 0 VAL=3 M V30 21 N -0.842511 1.071790 -0.437727 0 M V30 22 H 1.443982 -2.738810 -1.452808 0 M V30 23 H 1.567428 -1.027792 -2.001425 0 M V30 24 H 0.770155 -1.467167 -0.396225 0 M V30 25 H 3.061232 -2.030960 0.546933 0 M V30 26 H 3.665540 -2.130984 -1.131916 0 M V30 27 H 1.375228 0.185486 0.827832 0 M V30 28 H 3.125510 0.454764 2.443453 0 M V30 29 H 3.635029 1.976278 1.800475 0 M V30 30 H 2.464768 2.605131 -0.456427 0 M V30 31 H 1.038362 2.977224 1.615641 0 M V30 32 H 0.378751 3.596209 0.034257 0 M V30 33 H -1.044535 2.195229 2.723160 0 M V30 34 H -4.855834 -2.853971 -0.764569 0 M V30 35 H -3.794569 -2.737429 -2.158528 0 M V30 36 H -0.214813 1.014339 -1.265895 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.225916	-69.292743
b9839ffc7ca41e98f0c5cb6f283543369e6797aa485695ad1c0f96597b21dd28	[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 2.053 -1.741 -1.328 C 3.359 -1.464 -0.565 S 3.757 0.291 -0.500 C 2.473 0.915 0.643 N 3.137 1.580 1.738 N 1.596 1.833 -0.106 C 0.645 2.451 0.848 C -0.515 1.505 0.964 C -1.443 1.533 1.955 C -2.611 0.678 2.003 O -3.480 0.638 2.827 N -2.675 -0.049 0.794 N -3.760 -0.872 0.509 C -3.514 -1.404 -0.683 N -4.294 -2.314 -1.270 C -2.251 -0.912 -1.211 N -1.651 -1.144 -2.473 O -2.291 -1.716 -3.382 O -0.500 -0.662 -2.561 C -1.774 -0.061 -0.218 N -0.650 0.670 -0.097 H 1.867 -2.828 -1.247 H 2.063 -1.430 -2.385 H 1.219 -1.217 -0.871 H 3.278 -1.842 0.460 H 4.200 -1.954 -1.108 H 1.851 0.066 1.017 H 3.625 0.915 2.319 H 3.839 2.230 1.404 H 2.140 2.620 -0.520 H 1.164 2.682 1.791 H 0.197 3.338 0.387 H -1.261 2.223 2.800 H -5.231 -2.437 -0.925 H -4.232 -2.428 -2.298 H 0.083 0.740 -0.793[\XYZ]	[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 2.0532 -1.7414 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -1.4638 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 0.2913 -0.5004 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 0.9151 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 1.5804 1.7375 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 1.8328 -0.1064 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 2.4514 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 1.5045 0.9638 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4430 1.5330 1.9545 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6109 0.6785 2.0026 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4796 0.6375 2.8265 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6753 -0.0493 0.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -0.8718 0.5086 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.5143 -1.4042 -0.6830 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2944 -2.3143 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 -0.9120 -1.2106 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6512 -1.1443 -2.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2915 -1.7165 -3.3818 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4999 -0.6619 -2.5606 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7739 -0.0615 -0.2182 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6497 0.6696 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -2.8283 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -1.4303 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 -1.2170 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -1.8424 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -1.9543 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 0.0665 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 0.9150 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 2.2297 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 2.6203 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 2.6820 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 3.3383 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 2.2226 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 -2.4366 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 -2.4281 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 0.7404 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.053162 -1.741421 -1.327970 0 M V30 2 C 3.358843 -1.463830 -0.564536 0 M V30 3 S 3.756527 0.291274 -0.500429 0 M V30 4 C 2.473304 0.915116 0.643371 0 M V30 5 N 3.137399 1.580406 1.737540 0 M V30 6 N 1.596461 1.832779 -0.106385 0 M V30 7 C 0.644819 2.451392 0.848376 0 M V30 8 C -0.514649 1.504500 0.963791 0 VAL=3 M V30 9 C -1.443019 1.533025 1.954515 0 VAL=3 M V30 10 C -2.610853 0.678493 2.002609 0 VAL=3 M V30 11 O -3.479620 0.637536 2.826534 0 VAL=1 M V30 12 N -2.675311 -0.049272 0.793988 0 M V30 13 N -3.759576 -0.871826 0.508567 0 VAL=2 M V30 14 C -3.514312 -1.404228 -0.683017 0 VAL=3 M V30 15 N -4.294399 -2.314347 -1.269978 0 M V30 16 C -2.251180 -0.912034 -1.210639 0 VAL=3 M V30 17 N -1.651234 -1.144301 -2.472800 0 M V30 18 O -2.291471 -1.716472 -3.381787 0 VAL=1 M V30 19 O -0.499883 -0.661888 -2.560649 0 VAL=1 M V30 20 C -1.773877 -0.061479 -0.218167 0 VAL=3 M V30 21 N -0.649726 0.669585 -0.097214 0 M V30 22 H 1.866851 -2.828277 -1.247272 0 M V30 23 H 2.063311 -1.430287 -2.385447 0 M V30 24 H 1.219206 -1.217032 -0.870602 0 M V30 25 H 3.278269 -1.842431 0.459675 0 M V30 26 H 4.200485 -1.954262 -1.108325 0 M V30 27 H 1.850726 0.066463 1.017035 0 M V30 28 H 3.624718 0.914966 2.318976 0 M V30 29 H 3.838588 2.229717 1.404049 0 M V30 30 H 2.140350 2.620271 -0.520053 0 M V30 31 H 1.163872 2.681961 1.791406 0 M V30 32 H 0.197195 3.338349 0.387006 0 M V30 33 H -1.260813 2.222617 2.800477 0 M V30 34 H -5.231427 -2.436591 -0.925464 0 M V30 35 H -4.232196 -2.428067 -2.297896 0 M V30 36 H 0.082877 0.740410 -0.792735 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.235335	-69.301138
e3de62844ab92158afc829268c55733292e2fca6650df27f100a904f48f95dfa	[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 5.964 2.762 -0.027 C 5.776 1.997 1.277 S 4.047 1.975 1.836 C 3.358 0.684 0.739 N 3.623 -0.651 1.205 N 1.918 0.898 0.773 C 1.231 0.030 -0.179 C -0.238 -0.006 0.131 C -0.779 0.364 1.317 C -2.196 0.310 1.608 O -2.739 0.625 2.636 N -2.925 -0.182 0.493 N -4.288 -0.339 0.490 C -4.592 -0.811 -0.703 N -5.847 -1.094 -1.087 C -3.418 -0.972 -1.509 N -3.282 -1.432 -2.815 O -4.279 -1.769 -3.423 O -2.152 -1.470 -3.278 C -2.379 -0.549 -0.678 N -1.045 -0.466 -0.872 H 7.024 2.811 -0.283 H 5.579 3.777 0.074 H 5.434 2.271 -0.844 H 6.329 2.487 2.081 H 6.152 0.975 1.180 H 3.763 0.793 -0.281 H 3.290 -0.729 2.160 H 4.621 -0.822 1.196 H 1.734 1.873 0.544 H 1.390 0.350 -1.221 H 1.646 -0.979 -0.068 H -0.132 0.723 2.108 H -6.007 -1.454 -2.011 H -6.605 -0.950 -0.448 H -0.691 -0.757 -1.776[\XYZ]	[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 5.9644 2.7623 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 1.9970 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 1.9748 1.8359 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 0.6841 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -0.6505 1.2054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 0.8980 0.7729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 0.0297 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -0.0059 0.1307 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7786 0.3644 1.3172 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1963 0.3095 1.6080 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7385 0.6246 2.6355 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9251 -0.1817 0.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 -0.3387 0.4897 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.5918 -0.8107 -0.7030 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8465 -1.0937 -1.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -0.9719 -1.5095 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2824 -1.4321 -2.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -1.7689 -3.4228 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1519 -1.4699 -3.2784 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3794 -0.5488 -0.6780 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0452 -0.4658 -0.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 2.8112 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 3.7769 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 2.2712 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 2.4869 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 0.9750 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.7931 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -0.7285 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -0.8221 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 1.8733 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 0.3496 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -0.9793 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 0.7233 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0069 -1.4538 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6050 -0.9501 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -0.7573 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.964356 2.762276 -0.027267 0 M V30 2 C 5.776343 1.997001 1.277008 0 M V30 3 S 4.047029 1.974806 1.835899 0 M V30 4 C 3.357763 0.684092 0.738897 0 M V30 5 N 3.622981 -0.650517 1.205420 0 M V30 6 N 1.918228 0.898007 0.772872 0 M V30 7 C 1.230780 0.029652 -0.179480 0 M V30 8 C -0.237592 -0.005897 0.130664 0 VAL=3 M V30 9 C -0.778630 0.364445 1.317205 0 VAL=3 M V30 10 C -2.196295 0.309509 1.607980 0 VAL=3 M V30 11 O -2.738521 0.624612 2.635532 0 VAL=1 M V30 12 N -2.925132 -0.181686 0.493258 0 M V30 13 N -4.287691 -0.338668 0.489671 0 VAL=2 M V30 14 C -4.591814 -0.810724 -0.703030 0 VAL=3 M V30 15 N -5.846541 -1.093709 -1.086967 0 M V30 16 C -3.417713 -0.971905 -1.509491 0 VAL=3 M V30 17 N -3.282357 -1.432135 -2.814772 0 M V30 18 O -4.278689 -1.768900 -3.422838 0 VAL=1 M V30 19 O -2.151910 -1.469922 -3.278385 0 VAL=1 M V30 20 C -2.379351 -0.548799 -0.678024 0 VAL=3 M V30 21 N -1.045239 -0.465822 -0.872026 0 M V30 22 H 7.023916 2.811233 -0.282775 0 M V30 23 H 5.579432 3.776865 0.073612 0 M V30 24 H 5.433953 2.271164 -0.843557 0 M V30 25 H 6.329399 2.486938 2.080631 0 M V30 26 H 6.151774 0.975035 1.179812 0 M V30 27 H 3.763444 0.793095 -0.280539 0 M V30 28 H 3.290407 -0.728549 2.160439 0 M V30 29 H 4.621041 -0.822119 1.195745 0 M V30 30 H 1.734137 1.873259 0.543513 0 M V30 31 H 1.389855 0.349638 -1.220919 0 M V30 32 H 1.646289 -0.979295 -0.068289 0 M V30 33 H -0.132408 0.723299 2.107530 0 M V30 34 H -6.006901 -1.453830 -2.010727 0 M V30 35 H -6.604955 -0.950085 -0.448072 0 M V30 36 H -0.690939 -0.757288 -1.776150 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.254546	-69.310732
c31367447c4569d7044002eba148cbb8f0fa076d452f90740f0a0c10e1850b6e	[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 5.864 3.091 0.098 C 5.782 1.824 0.926 S 4.318 1.571 1.879 C 3.335 0.345 0.930 N 3.171 -0.763 1.708 N 1.868 0.953 0.856 C 1.152 0.805 -0.503 C -0.296 0.623 -0.050 C -0.742 0.694 1.231 C -2.138 0.405 1.495 O -2.611 0.364 2.628 N -2.963 0.129 0.404 N -4.320 -0.290 0.522 C -4.554 -0.951 -0.607 N -5.591 -1.646 -0.989 C -3.348 -0.907 -1.574 N -3.288 -1.716 -2.745 O -4.304 -1.881 -3.388 O -2.199 -1.950 -3.213 C -2.427 -0.264 -0.816 N -1.199 0.277 -1.069 H 6.738 3.083 -0.449 H 5.741 3.998 0.603 H 4.908 2.899 -0.516 H 6.707 1.639 1.453 H 5.798 0.993 0.197 H 3.719 0.137 -0.037 H 2.477 -0.498 2.425 H 4.048 -1.114 2.022 H 1.835 2.004 1.152 H 1.146 1.622 -1.188 H 1.563 -0.126 -0.883 H -0.118 0.934 2.093 H -5.601 -2.029 -1.898 H -6.466 -1.617 -0.442 H -0.665 -0.177 -1.812[\XYZ]	[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 5.8639 3.0907 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 1.8239 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 1.5713 1.8789 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 0.3448 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 -0.7632 1.7077 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 0.9534 0.8555 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 0.8051 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 0.6228 -0.0503 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7418 0.6938 1.2307 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1376 0.4055 1.4949 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6109 0.3637 2.6285 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9630 0.1286 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3204 -0.2896 0.5217 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.5538 -0.9505 -0.6073 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5907 -1.6460 -0.9888 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 -0.9072 -1.5745 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2879 -1.7161 -2.7453 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -1.8813 -3.3883 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1994 -1.9501 -3.2132 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4265 -0.2641 -0.8157 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1988 0.2772 -1.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 3.0827 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 3.9981 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 2.8990 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7066 1.6392 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 0.9933 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 0.1368 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 -0.4978 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 -1.1141 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 2.0037 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 1.6217 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -0.1258 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 0.9338 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 -2.0285 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 -1.6171 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 -0.1775 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.863929 3.090669 0.098100 0 M V30 2 C 5.781643 1.823886 0.926034 0 M V30 3 S 4.317664 1.571275 1.878861 0 M V30 4 C 3.335335 0.344777 0.930075 0 M V30 5 N 3.171251 -0.763179 1.707669 0 M V30 6 N 1.868497 0.953395 0.855509 0 M V30 7 C 1.151662 0.805118 -0.503423 0 M V30 8 C -0.295899 0.622775 -0.050256 0 VAL=3 M V30 9 C -0.741778 0.693798 1.230657 0 VAL=3 M V30 10 C -2.137647 0.405480 1.494942 0 VAL=3 M V30 11 O -2.610934 0.363660 2.628490 0 VAL=1 M V30 12 N -2.962968 0.128573 0.404046 0 M V30 13 N -4.320447 -0.289613 0.521679 0 VAL=2 M V30 14 C -4.553841 -0.950507 -0.607284 0 VAL=3 M V30 15 N -5.590725 -1.645960 -0.988773 0 M V30 16 C -3.347573 -0.907214 -1.574476 0 VAL=3 M V30 17 N -3.287858 -1.716065 -2.745333 0 M V30 18 O -4.304008 -1.881272 -3.388276 0 VAL=1 M V30 19 O -2.199442 -1.950097 -3.213161 0 VAL=1 M V30 20 C -2.426538 -0.264115 -0.815661 0 VAL=3 M V30 21 N -1.198816 0.277188 -1.068624 0 M V30 22 H 6.738262 3.082722 -0.448919 0 M V30 23 H 5.740542 3.998059 0.603127 0 M V30 24 H 4.908042 2.899023 -0.516203 0 M V30 25 H 6.706647 1.639226 1.452515 0 M V30 26 H 5.798390 0.993304 0.197335 0 M V30 27 H 3.719174 0.136817 -0.036940 0 M V30 28 H 2.476733 -0.497772 2.424576 0 M V30 29 H 4.048405 -1.114051 2.021833 0 M V30 30 H 1.834854 2.003671 1.151817 0 M V30 31 H 1.146029 1.621671 -1.187590 0 M V30 32 H 1.562508 -0.125803 -0.883404 0 M V30 33 H -0.117808 0.933759 2.092734 0 M V30 34 H -5.600751 -2.028513 -1.897804 0 M V30 35 H -6.466342 -1.617108 -0.441923 0 M V30 36 H -0.665169 -0.177469 -1.812022 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.137052	-69.215708
597c3f797b5ee86ae6a7086e6287dfcfa76be212a8d9fd9a7b5126120776d206	[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 5.922 2.345 -0.272 C 5.901 1.505 0.989 S 4.218 1.737 1.753 C 3.199 0.636 0.802 N 3.171 -0.743 1.415 N 1.884 1.211 0.906 C 1.032 1.026 -0.228 C -0.455 0.730 0.176 C -1.034 0.897 1.330 C -2.344 0.299 1.645 O -2.828 0.117 2.726 N -2.999 -0.062 0.437 N -4.344 -0.394 0.464 C -4.522 -1.060 -0.697 N -5.760 -1.484 -0.986 C -3.285 -1.077 -1.514 N -2.970 -1.556 -2.793 O -3.821 -2.238 -3.304 O -1.960 -1.070 -3.333 C -2.440 -0.324 -0.752 N -1.109 -0.094 -0.807 H 6.927 2.315 -0.710 H 5.546 3.294 0.158 H 5.278 2.073 -1.042 H 6.574 1.973 1.682 H 6.246 0.469 0.830 H 3.554 0.565 -0.265 H 2.902 -0.501 2.437 H 4.132 -1.036 1.467 H 1.957 2.253 1.034 H 1.068 1.936 -0.781 H 1.365 0.216 -0.894 H -0.448 1.380 2.122 H -5.924 -1.933 -1.934 H -6.342 -1.510 -0.211 H -0.705 -0.331 -1.656[\XYZ]	[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 5.9221 2.3454 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 1.5054 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 1.7372 1.7534 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 0.6362 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -0.7426 1.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 1.2109 0.9057 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 1.0262 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 0.7304 0.1761 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0344 0.8974 1.3302 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3437 0.2985 1.6450 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8280 0.1169 2.7263 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9992 -0.0619 0.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3442 -0.3939 0.4643 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.5220 -1.0596 -0.6972 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7599 -1.4840 -0.9858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -1.0775 -1.5142 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9704 -1.5560 -2.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 -2.2383 -3.3037 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9604 -1.0698 -3.3329 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4404 -0.3236 -0.7518 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1090 -0.0936 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 2.3148 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 3.2941 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 2.0729 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 1.9733 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2464 0.4695 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 0.5651 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -0.5008 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 -1.0365 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 2.2528 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.9360 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 0.2160 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 1.3798 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9236 -1.9327 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 -1.5102 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -0.3311 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.922089 2.345367 -0.272150 0 M V30 2 C 5.901173 1.505411 0.988684 0 M V30 3 S 4.217601 1.737165 1.753417 0 M V30 4 C 3.199369 0.636190 0.802466 0 M V30 5 N 3.170532 -0.742593 1.415318 0 M V30 6 N 1.883907 1.210912 0.905734 0 M V30 7 C 1.031884 1.026202 -0.228060 0 M V30 8 C -0.454919 0.730422 0.176115 0 VAL=3 M V30 9 C -1.034417 0.897371 1.330246 0 VAL=3 M V30 10 C -2.343687 0.298528 1.644971 0 VAL=3 M V30 11 O -2.827972 0.116905 2.726263 0 VAL=1 M V30 12 N -2.999181 -0.061928 0.436657 0 M V30 13 N -4.344186 -0.393886 0.464333 0 VAL=2 M V30 14 C -4.521956 -1.059620 -0.697162 0 VAL=3 M V30 15 N -5.759898 -1.484043 -0.985831 0 M V30 16 C -3.285397 -1.077480 -1.514197 0 VAL=3 M V30 17 N -2.970362 -1.556018 -2.792844 0 M V30 18 O -3.821101 -2.238280 -3.303670 0 VAL=1 M V30 19 O -1.960396 -1.069757 -3.332894 0 VAL=1 M V30 20 C -2.440445 -0.323611 -0.751784 0 VAL=3 M V30 21 N -1.109011 -0.093576 -0.807406 0 M V30 22 H 6.927446 2.314768 -0.709641 0 M V30 23 H 5.545764 3.294123 0.158120 0 M V30 24 H 5.278337 2.072861 -1.042046 0 M V30 25 H 6.574208 1.973267 1.682314 0 M V30 26 H 6.246417 0.469461 0.829822 0 M V30 27 H 3.554149 0.565061 -0.265455 0 M V30 28 H 2.902003 -0.500844 2.437019 0 M V30 29 H 4.131524 -1.036462 1.466970 0 M V30 30 H 1.956693 2.252840 1.034095 0 M V30 31 H 1.067824 1.936011 -0.781471 0 M V30 32 H 1.365113 0.215964 -0.893831 0 M V30 33 H -0.448452 1.379807 2.122379 0 M V30 34 H -5.923585 -1.932732 -1.933717 0 M V30 35 H -6.342205 -1.510207 -0.211260 0 M V30 36 H -0.705156 -0.331089 -1.655818 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.17616	-69.244393
7c029c350578d4ad22653e4959fba43fa0a4e96adab7c0f4c3b044b9822a0f46	[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 5.899 2.840 0.399 C 5.668 2.269 1.866 S 4.043 1.491 2.025 C 3.366 1.076 0.383 N 3.909 -0.130 -0.092 N 1.972 0.799 0.668 C 1.287 -0.277 -0.029 C -0.180 -0.234 0.345 C -0.770 0.493 1.343 C -2.207 0.549 1.396 O -2.872 1.332 2.088 N -2.869 -0.366 0.643 N -4.327 -0.275 0.562 C -4.632 -0.686 -0.627 N -5.926 -0.854 -1.115 C -3.391 -1.031 -1.430 N -3.246 -1.516 -2.776 O -4.198 -2.177 -3.177 O -2.255 -1.171 -3.352 C -2.394 -0.844 -0.543 N -1.038 -0.932 -0.606 H 6.880 3.267 0.284 H 5.202 3.660 0.216 H 5.822 2.080 -0.376 H 5.548 3.085 2.562 H 6.358 1.637 2.180 H 3.518 1.869 -0.335 H 4.298 -0.813 0.593 H 4.268 -0.228 -1.092 H 1.361 1.594 0.269 H 1.331 -0.116 -1.125 H 1.744 -1.279 0.173 H -0.119 1.042 2.000 H -6.030 -1.194 -2.038 H -6.711 -0.715 -0.511 H -0.795 -1.576 -1.364[\XYZ]	[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 5.8987 2.8396 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 2.2691 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0426 1.4906 2.0251 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 1.0760 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 -0.1304 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 0.7990 0.6679 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.2767 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -0.2345 0.3454 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7695 0.4926 1.3431 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2073 0.5487 1.3958 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8723 1.3317 2.0882 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.8694 -0.3655 0.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 -0.2749 0.5624 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.6322 -0.6863 -0.6265 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9257 -0.8538 -1.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -1.0312 -1.4303 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2456 -1.5162 -2.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 -2.1771 -3.1769 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2545 -1.1710 -3.3519 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3941 -0.8445 -0.5431 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0384 -0.9315 -0.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 3.2665 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 3.6600 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 2.0798 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 3.0853 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 1.6371 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 1.8687 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 -0.8126 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -0.2276 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 1.5939 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -0.1159 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -1.2786 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 1.0422 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 -1.1941 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7115 -0.7148 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -1.5755 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.898695 2.839577 0.399470 0 M V30 2 C 5.667832 2.269119 1.865900 0 M V30 3 S 4.042585 1.490618 2.025136 0 M V30 4 C 3.365764 1.075969 0.383148 0 M V30 5 N 3.908607 -0.130391 -0.092023 0 M V30 6 N 1.971671 0.799046 0.667856 0 M V30 7 C 1.287492 -0.276726 -0.029064 0 M V30 8 C -0.180450 -0.234470 0.345406 0 VAL=3 M V30 9 C -0.769522 0.492632 1.343118 0 VAL=3 M V30 10 C -2.207344 0.548726 1.395833 0 VAL=3 M V30 11 O -2.872277 1.331668 2.088229 0 VAL=1 M V30 12 N -2.869397 -0.365511 0.642974 0 M V30 13 N -4.326616 -0.274880 0.562367 0 VAL=2 M V30 14 C -4.632160 -0.686295 -0.626543 0 VAL=3 M V30 15 N -5.925734 -0.853758 -1.114993 0 M V30 16 C -3.391355 -1.031198 -1.430304 0 VAL=3 M V30 17 N -3.245648 -1.516195 -2.775953 0 M V30 18 O -4.197583 -2.177082 -3.176876 0 VAL=1 M V30 19 O -2.254535 -1.170991 -3.351927 0 VAL=1 M V30 20 C -2.394093 -0.844469 -0.543088 0 VAL=3 M V30 21 N -1.038400 -0.931538 -0.606039 0 M V30 22 H 6.880109 3.266547 0.283510 0 M V30 23 H 5.201706 3.660032 0.215559 0 M V30 24 H 5.821604 2.079841 -0.376493 0 M V30 25 H 5.548149 3.085309 2.562120 0 M V30 26 H 6.357642 1.637108 2.180289 0 M V30 27 H 3.518375 1.868673 -0.334800 0 M V30 28 H 4.297853 -0.812569 0.593414 0 M V30 29 H 4.268001 -0.227614 -1.092392 0 M V30 30 H 1.360679 1.593891 0.269495 0 M V30 31 H 1.330872 -0.115860 -1.125462 0 M V30 32 H 1.743654 -1.278639 0.172678 0 M V30 33 H -0.118899 1.042204 1.999772 0 M V30 34 H -6.029861 -1.194077 -2.037805 0 M V30 35 H -6.711484 -0.714820 -0.510844 0 M V30 36 H -0.795044 -1.575540 -1.364298 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.148668	-69.216338
04b394297bb43f874305f737ea8daa8ae76600417e8b31526ef2b1fdc26d52c8	[H].[H].[H].[H].[H].[H]CC([H])SC([H])(N([H])[H])N([H])C([H])([H])C1C([H])C(O)N2NC(N)C(N(O)O)C2N1[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 5.436 2.737 -0.481 C 5.737 2.264 1.033 S 4.158 1.861 1.948 C 3.383 0.595 0.873 N 3.554 -0.722 1.416 N 1.965 0.845 0.855 C 1.281 0.025 -0.133 C -0.199 -0.048 0.210 C -0.800 0.384 1.372 C -2.207 0.296 1.649 O -2.835 0.645 2.597 N -2.930 -0.198 0.513 N -4.302 -0.295 0.451 C -4.576 -0.780 -0.757 N -5.791 -1.244 -1.129 C -3.316 -0.966 -1.503 N -3.214 -1.358 -2.834 O -4.251 -1.608 -3.428 O -2.108 -1.376 -3.364 C -2.307 -0.580 -0.629 N -0.955 -0.630 -0.766 H 6.431 3.125 -0.909 H 4.642 3.612 -0.564 H 5.034 1.802 -1.087 H 6.345 3.223 1.544 H 6.410 1.358 1.144 H 3.821 0.575 -0.132 H 3.053 -0.843 2.336 H 4.563 -0.847 1.648 H 1.776 1.798 0.601 H 1.449 0.305 -1.160 H 1.693 -1.003 0.089 H -0.228 0.927 2.174 H -6.159 -0.531 -2.424 H -6.765 0.286 -1.045 H -0.547 -0.885 -1.666[\XYZ]	[V2000] ChemNLP 3D 36 32 0 0 0 0 0 0 0 0999 V2000 5.4363 2.7371 -0.4809 C 0 0 0 0 0 2 0 0 0 0 0 0 5.7372 2.2640 1.0326 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1578 1.8614 1.9480 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 0.5945 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 -0.7215 1.4156 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 0.8446 0.8545 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 0.0250 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.0480 0.2096 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8000 0.3840 1.3724 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2072 0.2958 1.6492 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8350 0.6453 2.5969 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9301 -0.1977 0.5128 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -0.2949 0.4509 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.5762 -0.7805 -0.7567 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7909 -1.2435 -1.1289 N 0 0 0 0 0 1 0 0 0 0 0 0 -3.3155 -0.9660 -1.5029 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2143 -1.3581 -2.8344 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.6079 -3.4275 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1076 -1.3760 -3.3640 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3068 -0.5803 -0.6294 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9555 -0.6304 -0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 3.1251 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 3.6116 -0.5643 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0343 1.8015 -1.0869 H 0 0 0 0 0 15 0 0 0 0 0 0 6.3454 3.2233 1.5442 H 0 0 0 0 0 15 0 0 0 0 0 0 6.4104 1.3578 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 0.5750 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 -0.8425 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 -0.8473 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 1.7985 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 0.3054 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -1.0030 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 0.9275 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1591 -0.5305 -2.4236 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.7647 0.2861 -1.0450 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.5472 -0.8847 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.436263 2.737083 -0.480894 0 VAL=2 M V30 2 C 5.737210 2.263985 1.032573 0 VAL=3 M V30 3 S 4.157815 1.861376 1.947964 0 M V30 4 C 3.382925 0.594548 0.872665 0 M V30 5 N 3.553816 -0.721520 1.415634 0 M V30 6 N 1.965471 0.844643 0.854523 0 M V30 7 C 1.280878 0.024957 -0.132747 0 M V30 8 C -0.198541 -0.048009 0.209615 0 VAL=3 M V30 9 C -0.799966 0.384035 1.372411 0 VAL=3 M V30 10 C -2.207183 0.295772 1.649156 0 VAL=3 M V30 11 O -2.834975 0.645335 2.596873 0 VAL=1 M V30 12 N -2.930128 -0.197735 0.512755 0 M V30 13 N -4.302314 -0.294898 0.450921 0 VAL=2 M V30 14 C -4.576204 -0.780497 -0.756732 0 VAL=3 M V30 15 N -5.790884 -1.243511 -1.128936 0 VAL=1 M V30 16 C -3.315526 -0.966036 -1.502873 0 VAL=3 M V30 17 N -3.214331 -1.358106 -2.834367 0 M V30 18 O -4.251210 -1.607895 -3.427519 0 VAL=1 M V30 19 O -2.107593 -1.376005 -3.364040 0 VAL=1 M V30 20 C -2.306765 -0.580254 -0.629417 0 VAL=3 M V30 21 N -0.955488 -0.630373 -0.766252 0 M V30 22 H 6.431140 3.125105 -0.908850 0 M V30 23 H 4.641684 3.611581 -0.564304 0 VAL=-1 M V30 24 H 5.034302 1.801518 -1.086871 0 VAL=-1 M V30 25 H 6.345361 3.223251 1.544195 0 VAL=-1 M V30 26 H 6.410396 1.357772 1.143674 0 M V30 27 H 3.821057 0.575023 -0.132063 0 M V30 28 H 3.052888 -0.842522 2.336005 0 M V30 29 H 4.563436 -0.847250 1.648336 0 M V30 30 H 1.775709 1.798496 0.600857 0 M V30 31 H 1.448585 0.305389 -1.159844 0 M V30 32 H 1.693349 -1.003042 0.089323 0 M V30 33 H -0.227898 0.927456 2.174323 0 M V30 34 H -6.159089 -0.530513 -2.423631 0 VAL=-1 M V30 35 H -6.764703 0.286081 -1.044973 0 VAL=-1 M V30 36 H -0.547170 -0.884655 -1.666251 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 2 26 M V30 5 1 3 4 M V30 6 1 4 5 M V30 7 1 4 6 M V30 8 1 4 27 M V30 9 1 5 28 M V30 10 1 5 29 M V30 11 1 6 7 M V30 12 1 6 30 M V30 13 1 7 8 M V30 14 1 7 31 M V30 15 1 7 32 M V30 16 1 8 9 M V30 17 1 8 21 M V30 18 1 9 10 M V30 19 1 9 33 M V30 20 1 10 11 M V30 21 1 10 12 M V30 22 1 12 13 M V30 23 1 12 20 M V30 24 1 13 14 M V30 25 1 14 15 M V30 26 1 14 16 M V30 27 1 16 17 M V30 28 1 16 20 M V30 29 1 17 18 M V30 30 1 17 19 M V30 31 1 20 21 M V30 32 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,396.955269	-69.031993
db531bc72c2f5c820a0d485f422fab12e5399063b4e15a55e0d03b1117ebe2ea	[H].[H].[H]C1C(O)N2NC(N)C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 6.158 2.944 0.390 C 5.863 1.879 1.502 S 4.072 1.888 1.896 C 3.396 0.830 0.583 N 3.757 -0.635 0.681 N 1.948 0.941 0.801 C 1.217 0.189 -0.266 C -0.238 0.086 0.085 C -0.825 0.401 1.277 C -2.248 0.346 1.578 O -2.743 0.610 2.633 N -2.935 -0.141 0.464 N -4.317 -0.280 0.454 C -4.622 -0.764 -0.726 N -5.905 -0.855 -1.147 C -3.455 -0.871 -1.540 N -3.348 -1.586 -2.758 O -4.365 -2.049 -3.262 O -2.248 -1.805 -3.207 C -2.398 -0.518 -0.716 N -1.064 -0.372 -0.912 H 7.205 3.133 0.262 H 5.607 3.883 0.722 H 5.720 2.594 -0.568 H 6.453 2.157 2.438 H 6.136 0.834 1.133 H 3.638 1.135 -0.474 H 3.637 -0.938 1.689 H 4.762 -0.859 0.359 H 1.683 1.949 0.702 H 1.368 0.576 -1.310 H 1.658 -0.842 -0.279 H -0.160 0.785 2.036 H -5.904 -2.115 -1.752 H -6.568 -1.604 -0.171 H -0.722 -0.735 -1.818[\XYZ]	[V2000] ChemNLP 3D 36 35 0 0 0 0 0 0 0 0999 V2000 6.1583 2.9437 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 1.8793 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 1.8881 1.8955 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 0.8300 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -0.6351 0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 0.9410 0.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 0.1895 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 0.0860 0.0846 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8249 0.4007 1.2769 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2478 0.3457 1.5780 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7430 0.6103 2.6329 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9347 -0.1412 0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 -0.2800 0.4541 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.6224 -0.7637 -0.7264 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9048 -0.8552 -1.1467 N 0 0 0 0 0 1 0 0 0 0 0 0 -3.4546 -0.8708 -1.5397 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3484 -1.5864 -2.7577 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3648 -2.0487 -3.2617 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2480 -1.8046 -3.2067 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3981 -0.5180 -0.7159 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0643 -0.3720 -0.9121 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2047 3.1327 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 3.8833 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.5939 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 2.1568 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 0.8341 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 1.1350 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -0.9383 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -0.8595 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.9490 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 0.5763 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -0.8417 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 0.7850 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9045 -2.1151 -1.7521 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.5678 -1.6036 -0.1709 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.7216 -0.7353 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.158253 2.943733 0.389847 0 M V30 2 C 5.862745 1.879301 1.501747 0 M V30 3 S 4.072222 1.888052 1.895508 0 M V30 4 C 3.395747 0.829959 0.583241 0 M V30 5 N 3.756518 -0.635112 0.680859 0 M V30 6 N 1.948362 0.940989 0.801075 0 M V30 7 C 1.217107 0.189486 -0.265916 0 M V30 8 C -0.238307 0.086038 0.084610 0 VAL=3 M V30 9 C -0.824907 0.400747 1.276938 0 VAL=3 M V30 10 C -2.247801 0.345674 1.577980 0 VAL=3 M V30 11 O -2.742995 0.610279 2.632927 0 VAL=1 M V30 12 N -2.934656 -0.141153 0.463674 0 M V30 13 N -4.316525 -0.280049 0.454054 0 VAL=2 M V30 14 C -4.622432 -0.763674 -0.726363 0 VAL=3 M V30 15 N -5.904790 -0.855156 -1.146714 0 VAL=1 M V30 16 C -3.454597 -0.870809 -1.539712 0 VAL=3 M V30 17 N -3.348405 -1.586393 -2.757670 0 M V30 18 O -4.364836 -2.048678 -3.261686 0 VAL=1 M V30 19 O -2.248034 -1.804610 -3.206696 0 VAL=1 M V30 20 C -2.398053 -0.518007 -0.715894 0 VAL=3 M V30 21 N -1.064293 -0.372036 -0.912137 0 M V30 22 H 7.204717 3.132724 0.261832 0 M V30 23 H 5.607289 3.883290 0.722066 0 M V30 24 H 5.719572 2.593936 -0.568482 0 M V30 25 H 6.452936 2.156827 2.437547 0 M V30 26 H 6.135746 0.834108 1.132747 0 M V30 27 H 3.638136 1.135037 -0.473731 0 M V30 28 H 3.637478 -0.938256 1.689276 0 M V30 29 H 4.761507 -0.859453 0.359236 0 M V30 30 H 1.683282 1.948996 0.702261 0 M V30 31 H 1.368266 0.576265 -1.309549 0 M V30 32 H 1.657901 -0.841707 -0.278760 0 M V30 33 H -0.159769 0.784956 2.035798 0 M V30 34 H -5.904491 -2.115130 -1.752057 0 VAL=-1 M V30 35 H -6.567799 -1.603636 -0.170857 0 VAL=-1 M V30 36 H -0.721606 -0.735250 -1.818230 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 16 17 M V30 31 1 16 20 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 20 21 M V30 35 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,397.089374	-69.160803
63025dfd4cd845c4d10f6d18c9f8cdb40b0a860fa74429b86e27f3e100ae6427	[H].[H].[H].[H]C1C(O)N2NC(N)C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])[H])N([H])[H]	[XYZ] 36 H15 C10 S1 N7 O3 C 6.582 2.309 0.216 C 5.922 1.795 1.556 S 4.074 2.193 1.715 C 3.382 0.935 0.636 N 3.739 -0.469 0.868 N 1.868 1.073 0.750 C 1.153 0.150 -0.171 C -0.305 0.132 0.118 C -0.876 0.494 1.271 C -2.292 0.210 1.699 O -2.759 0.251 2.833 N -3.048 -0.179 0.497 N -4.453 -0.280 0.427 C -4.661 -0.817 -0.769 N -5.856 -1.379 -1.059 C -3.433 -1.084 -1.500 N -3.270 -1.545 -2.788 O -4.331 -1.880 -3.402 O -2.144 -1.475 -3.293 C -2.444 -0.593 -0.586 N -1.157 -0.333 -0.838 H 7.776 2.253 0.353 H 6.085 3.345 0.021 H 6.322 1.666 -0.657 H 6.510 2.312 2.352 H 6.100 0.727 1.724 H 3.638 1.154 -0.443 H 3.291 -0.797 1.742 H 4.769 -0.487 0.857 H 1.532 2.016 0.613 H 1.386 0.364 -1.283 H 1.611 -0.810 -0.034 H -0.295 0.962 2.025 H -6.183 -0.163 -2.604 H -6.948 0.710 -1.256 H -0.856 -0.848 -1.731[\XYZ]	[V2000] ChemNLP 3D 36 34 0 0 0 0 0 0 0 0999 V2000 6.5818 2.3087 0.2159 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9215 1.7948 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 2.1926 1.7154 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 0.9346 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 -0.4686 0.8684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 1.0730 0.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 0.1500 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 0.1325 0.1184 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8761 0.4944 1.2711 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2917 0.2100 1.6986 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7595 0.2515 2.8331 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0480 -0.1794 0.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 -0.2799 0.4270 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.6614 -0.8172 -0.7693 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8559 -1.3791 -1.0590 N 0 0 0 0 0 1 0 0 0 0 0 0 -3.4335 -1.0838 -1.4995 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2699 -1.5454 -2.7884 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -1.8796 -3.4015 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1444 -1.4746 -3.2927 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4440 -0.5934 -0.5863 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1565 -0.3330 -0.8378 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7758 2.2525 0.3531 H 0 0 0 0 0 15 0 0 0 0 0 0 6.0848 3.3450 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 1.6661 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5102 2.3125 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 0.7274 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 1.1541 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -0.7974 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -0.4866 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 2.0161 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 0.3637 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -0.8098 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 0.9615 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1830 -0.1633 -2.6045 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.9480 0.7098 -1.2557 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.8558 -0.8480 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.581792 2.308662 0.215942 0 VAL=3 M V30 2 C 5.921510 1.794800 1.555961 0 M V30 3 S 4.073989 2.192642 1.715382 0 M V30 4 C 3.381564 0.934584 0.635888 0 M V30 5 N 3.739233 -0.468570 0.868445 0 M V30 6 N 1.868188 1.073015 0.749998 0 M V30 7 C 1.153229 0.150047 -0.170721 0 M V30 8 C -0.305241 0.132450 0.118431 0 VAL=3 M V30 9 C -0.876094 0.494392 1.271123 0 VAL=3 M V30 10 C -2.291666 0.209992 1.698594 0 VAL=3 M V30 11 O -2.759477 0.251499 2.833091 0 VAL=1 M V30 12 N -3.048032 -0.179449 0.497073 0 M V30 13 N -4.452866 -0.279877 0.426969 0 VAL=2 M V30 14 C -4.661393 -0.817218 -0.769317 0 VAL=3 M V30 15 N -5.855880 -1.379070 -1.058989 0 VAL=1 M V30 16 C -3.433455 -1.083776 -1.499531 0 VAL=3 M V30 17 N -3.269907 -1.545448 -2.788378 0 M V30 18 O -4.330583 -1.879581 -3.401521 0 VAL=1 M V30 19 O -2.144356 -1.474590 -3.292677 0 VAL=1 M V30 20 C -2.443964 -0.593350 -0.586303 0 VAL=3 M V30 21 N -1.156524 -0.332955 -0.837843 0 M V30 22 H 7.775769 2.252513 0.353110 0 VAL=-1 M V30 23 H 6.084769 3.344998 0.020738 0 M V30 24 H 6.321876 1.666089 -0.657049 0 M V30 25 H 6.510209 2.312493 2.351993 0 M V30 26 H 6.100355 0.727395 1.724027 0 M V30 27 H 3.637541 1.154143 -0.443252 0 M V30 28 H 3.290946 -0.797360 1.742491 0 M V30 29 H 4.769254 -0.486609 0.857157 0 M V30 30 H 1.531822 2.016128 0.612516 0 M V30 31 H 1.385530 0.363740 -1.282665 0 M V30 32 H 1.610801 -0.809837 -0.033956 0 M V30 33 H -0.294641 0.961532 2.025032 0 M V30 34 H -6.182976 -0.163265 -2.604460 0 VAL=-1 M V30 35 H -6.948022 0.709828 -1.255685 0 VAL=-1 M V30 36 H -0.855794 -0.848042 -1.730609 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 2 25 M V30 6 1 2 26 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 6 M V30 10 1 4 27 M V30 11 1 5 28 M V30 12 1 5 29 M V30 13 1 6 7 M V30 14 1 6 30 M V30 15 1 7 8 M V30 16 1 7 31 M V30 17 1 7 32 M V30 18 1 8 9 M V30 19 1 8 21 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 12 13 M V30 25 1 12 20 M V30 26 1 13 14 M V30 27 1 14 15 M V30 28 1 14 16 M V30 29 1 16 17 M V30 30 1 16 20 M V30 31 1 17 18 M V30 32 1 17 19 M V30 33 1 20 21 M V30 34 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-1,396.829643	-68.911223
8951699dd5638878ba8487346d5580c6620eecb80a86cb0b26900a8d66edde6b	[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.430 1.764 -0.224 N 3.069 1.261 -0.291 C 2.946 0.002 -0.043 S 4.165 -1.118 0.350 N 1.594 -0.469 -0.089 N 0.554 0.388 -0.056 C -0.510 -0.390 0.054 C -1.888 0.046 0.130 C -2.874 -0.948 0.250 C -4.218 -0.640 0.332 C -4.628 0.689 0.295 C -3.674 1.691 0.176 C -2.324 1.379 0.094 Cl -1.219 2.700 -0.051 N -0.205 -1.722 0.096 C 1.113 -1.733 0.009 N 1.933 -2.816 -0.053 H 4.809 1.709 0.804 H 5.097 1.169 -0.861 H 4.441 2.805 -0.556 H -2.543 -1.981 0.278 H -4.954 -1.433 0.425 H -5.680 0.946 0.358 H -3.979 2.732 0.146 H 1.618 -3.592 0.509 H 2.926 -2.439 0.169[\XYZ]	[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 4.4301 1.7641 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 1.2613 -0.2910 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9457 0.0019 -0.0433 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1650 -1.1180 0.3497 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5942 -0.4688 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 0.3885 -0.0558 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5103 -0.3895 0.0537 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8877 0.0463 0.1296 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8737 -0.9479 0.2504 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2182 -0.6404 0.3322 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6277 0.6889 0.2950 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6741 1.6910 0.1758 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3239 1.3792 0.0942 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2192 2.6996 -0.0515 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -1.7218 0.0956 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1132 -1.7334 0.0086 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9326 -2.8159 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 1.7092 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 1.1686 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 2.8050 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -1.9814 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -1.4330 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6799 0.9457 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 2.7316 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -3.5923 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -2.4386 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.430092 1.764143 -0.224058 0 M V30 2 N 3.068726 1.261334 -0.291027 0 VAL=2 M V30 3 C 2.945662 0.001939 -0.043291 0 VAL=3 M V30 4 S 4.165021 -1.117989 0.349665 0 VAL=1 M V30 5 N 1.594164 -0.468808 -0.088978 0 M V30 6 N 0.553967 0.388451 -0.055850 0 VAL=2 M V30 7 C -0.510282 -0.389528 0.053706 0 VAL=3 M V30 8 C -1.887681 0.046275 0.129597 0 VAL=3 M V30 9 C -2.873667 -0.947902 0.250417 0 VAL=3 M V30 10 C -4.218167 -0.640356 0.332162 0 VAL=3 M V30 11 C -4.627673 0.688926 0.294973 0 VAL=3 M V30 12 C -3.674059 1.691009 0.175827 0 VAL=3 M V30 13 C -2.323858 1.379159 0.094194 0 VAL=3 M V30 14 Cl -1.219179 2.699552 -0.051453 0 M V30 15 N -0.204507 -1.721779 0.095626 0 VAL=2 M V30 16 C 1.113151 -1.733403 0.008591 0 VAL=3 M V30 17 N 1.932572 -2.815943 -0.053265 0 M V30 18 H 4.808794 1.709176 0.803517 0 M V30 19 H 5.097216 1.168622 -0.860703 0 M V30 20 H 4.441411 2.804971 -0.555870 0 M V30 21 H -2.543102 -1.981354 0.278088 0 M V30 22 H -4.953771 -1.432954 0.424937 0 M V30 23 H -5.679913 0.945707 0.357909 0 M V30 24 H -3.978985 2.731590 0.145512 0 M V30 25 H 1.617794 -3.592275 0.508600 0 M V30 26 H 2.926275 -2.438564 0.168718 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.764752	-50.135133
c335fc56890620abff463eeb130dc91f91ca4dc89c170126f7f8a35189dc30b3	[H].[H]NC1NC(C2C([H])C([H])C([H])C([H])C2Cl)NN1C(S)NC([H])([H])[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.870 1.517 -0.128 N 3.434 1.139 -0.133 C 3.071 -0.119 0.020 S 4.238 -1.290 0.215 N 1.682 -0.410 0.059 N 0.684 0.530 0.122 C -0.430 -0.278 0.180 C -1.831 0.157 0.149 C -2.757 -0.868 0.522 C -4.143 -0.788 0.518 C -4.661 0.471 0.250 C -3.895 1.529 -0.039 C -2.441 1.397 -0.192 Cl -1.688 2.978 -0.159 N -0.198 -1.650 0.076 C 1.077 -1.670 -0.085 N 1.854 -2.755 -0.152 H 5.478 0.736 -0.558 H 4.928 2.463 -0.648 H 5.228 1.673 0.929 H -2.376 -1.755 1.105 H -4.777 -1.613 0.826 H -5.644 0.679 0.714 H -4.440 2.434 -0.044 H 1.627 -3.500 0.563 H 2.979 -2.316 -0.061[\XYZ]	[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 4.8702 1.5167 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 1.1386 -0.1334 N 0 0 0 0 0 2 0 0 0 0 0 0 3.0712 -0.1189 0.0204 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2377 -1.2898 0.2151 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6817 -0.4102 0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 0.5300 0.1215 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4301 -0.2782 0.1801 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8307 0.1566 0.1488 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7568 -0.8684 0.5218 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1432 -0.7878 0.5179 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6609 0.4706 0.2498 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8949 1.5290 -0.0395 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4412 1.3975 -0.1919 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6876 2.9779 -0.1594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -1.6502 0.0763 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0768 -1.6705 -0.0851 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8536 -2.7553 -0.1518 N 0 0 0 0 0 2 0 0 0 0 0 0 5.4780 0.7357 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 2.4627 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 1.6730 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -1.7555 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -1.6128 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 0.6789 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4402 2.4337 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -3.5005 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 -2.3161 -0.0607 H 0 0 0 0 0 15 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.870236 1.516669 -0.128366 0 M V30 2 N 3.434134 1.138598 -0.133395 0 VAL=2 M V30 3 C 3.071179 -0.118904 0.020401 0 VAL=3 M V30 4 S 4.237709 -1.289843 0.215056 0 VAL=1 M V30 5 N 1.681728 -0.410208 0.058908 0 M V30 6 N 0.683733 0.530008 0.121511 0 VAL=2 M V30 7 C -0.430082 -0.278198 0.180110 0 VAL=3 M V30 8 C -1.830658 0.156636 0.148794 0 VAL=3 M V30 9 C -2.756753 -0.868401 0.521798 0 VAL=3 M V30 10 C -4.143202 -0.787839 0.517859 0 VAL=3 M V30 11 C -4.660857 0.470594 0.249787 0 VAL=3 M V30 12 C -3.894876 1.529029 -0.039493 0 VAL=3 M V30 13 C -2.441212 1.397493 -0.191863 0 VAL=3 M V30 14 Cl -1.687594 2.977883 -0.159419 0 M V30 15 N -0.197798 -1.650201 0.076316 0 VAL=2 M V30 16 C 1.076810 -1.670485 -0.085085 0 VAL=3 M V30 17 N 1.853601 -2.755261 -0.151820 0 VAL=2 M V30 18 H 5.477968 0.735700 -0.558328 0 M V30 19 H 4.927505 2.462724 -0.647735 0 M V30 20 H 5.227867 1.672951 0.929150 0 M V30 21 H -2.376413 -1.755472 1.105325 0 M V30 22 H -4.777350 -1.612780 0.825900 0 M V30 23 H -5.643976 0.678859 0.713606 0 M V30 24 H -4.440228 2.433720 -0.043733 0 M V30 25 H 1.627438 -3.500478 0.562999 0 M V30 26 H 2.978768 -2.316120 -0.060650 0 VAL=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.678977	-50.069508
8fba6b834527b8dae6f396ff19f2299b4e469aeafe0fb07e5aa9fb06aa1147ef	[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.334 1.755 -0.593 N 3.029 1.247 -0.254 C 2.984 -0.031 -0.117 S 4.227 -1.252 0.222 N 1.668 -0.538 -0.064 N 0.737 0.408 -0.047 C -0.404 -0.302 0.218 C -1.810 0.157 0.337 C -2.725 -0.938 0.345 C -4.042 -0.724 0.175 C -4.520 0.500 -0.287 C -3.678 1.588 -0.307 C -2.406 1.433 0.204 Cl -1.431 2.898 0.289 N -0.192 -1.589 0.318 C 1.146 -1.679 0.214 N 1.680 -2.912 0.072 H 4.988 0.897 -0.883 H 4.279 2.476 -1.415 H 4.878 2.224 0.250 H -2.313 -1.930 0.542 H -4.701 -1.686 0.105 H -5.517 0.713 -0.687 H -4.022 2.486 -0.703 H 1.243 -3.631 0.612 H 2.679 -2.779 0.228[\XYZ]	[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 4.3344 1.7547 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 1.2474 -0.2543 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9844 -0.0315 -0.1172 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2271 -1.2520 0.2218 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6684 -0.5377 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 0.4081 -0.0465 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4042 -0.3025 0.2176 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8104 0.1574 0.3373 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7245 -0.9385 0.3451 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0425 -0.7240 0.1754 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5205 0.5002 -0.2866 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6782 1.5881 -0.3065 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4056 1.4332 0.2044 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4312 2.8985 0.2890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -1.5891 0.3178 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1459 -1.6786 0.2136 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6800 -2.9125 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 0.8974 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 2.4762 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 2.2245 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -1.9299 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 -1.6864 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 0.7128 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 2.4861 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -3.6312 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -2.7787 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.334440 1.754673 -0.592744 0 M V30 2 N 3.028652 1.247356 -0.254295 0 VAL=2 M V30 3 C 2.984372 -0.031483 -0.117228 0 VAL=3 M V30 4 S 4.227053 -1.252028 0.221824 0 VAL=1 M V30 5 N 1.668387 -0.537725 -0.063663 0 M V30 6 N 0.736976 0.408130 -0.046511 0 VAL=2 M V30 7 C -0.404167 -0.302488 0.217607 0 VAL=3 M V30 8 C -1.810400 0.157403 0.337287 0 VAL=3 M V30 9 C -2.724500 -0.938493 0.345067 0 VAL=3 M V30 10 C -4.042476 -0.723960 0.175401 0 VAL=3 M V30 11 C -4.520456 0.500243 -0.286604 0 VAL=3 M V30 12 C -3.678228 1.588106 -0.306512 0 VAL=3 M V30 13 C -2.405609 1.433201 0.204359 0 VAL=3 M V30 14 Cl -1.431163 2.898455 0.289010 0 M V30 15 N -0.191923 -1.589139 0.317764 0 VAL=2 M V30 16 C 1.145896 -1.678606 0.213596 0 VAL=3 M V30 17 N 1.680030 -2.912465 0.072036 0 M V30 18 H 4.987734 0.897416 -0.882755 0 M V30 19 H 4.279070 2.476189 -1.414735 0 M V30 20 H 4.877582 2.224453 0.250096 0 M V30 21 H -2.312888 -1.929904 0.541996 0 M V30 22 H -4.701325 -1.686375 0.105260 0 M V30 23 H -5.517013 0.712784 -0.687111 0 M V30 24 H -4.021704 2.486143 -0.702532 0 M V30 25 H 1.243166 -3.631194 0.612309 0 M V30 26 H 2.678978 -2.778682 0.228129 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.711484	-50.083206
99439a1de493258d46560d28f0cfe965ed2551680c9e54a9d136cdd4438ce8f9	[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.016 2.151 0.007 N 2.929 1.259 0.013 C 2.995 -0.018 0.101 S 4.251 -1.156 0.204 N 1.715 -0.576 0.044 N 0.600 0.194 0.178 C -0.510 -0.487 0.196 C -2.021 0.001 0.258 C -3.056 -0.897 0.426 C -4.376 -0.442 0.536 C -4.643 0.906 0.311 C -3.653 1.919 0.123 C -2.269 1.386 -0.021 Cl -1.090 2.532 -0.378 N -0.186 -1.854 0.094 C 1.159 -1.811 0.031 N 2.100 -2.760 -0.326 H 3.959 2.692 -1.033 H 3.832 2.981 0.745 H 4.989 1.646 0.201 H -2.821 -1.949 0.767 H -5.193 -1.229 0.535 H -5.659 1.188 0.507 H -3.748 2.973 -0.117 H 1.818 -3.720 -0.114 H 3.073 -2.370 -0.227[\XYZ]	[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 4.0160 2.1512 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 1.2591 0.0128 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9946 -0.0185 0.1007 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2513 -1.1563 0.2040 S 0 0 0 0 0 1 0 0 0 0 0 0 1.7147 -0.5760 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 0.1940 0.1784 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5105 -0.4866 0.1955 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0214 0.0006 0.2579 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0560 -0.8967 0.4260 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3762 -0.4416 0.5356 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6434 0.9058 0.3106 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6532 1.9189 0.1230 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2695 1.3862 -0.0215 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0900 2.5320 -0.3784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -1.8538 0.0936 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1590 -1.8114 0.0306 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0995 -2.7602 -0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 2.6920 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8324 2.9809 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 1.6463 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 -1.9494 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1926 -1.2285 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 1.1879 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 2.9729 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -3.7200 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 -2.3704 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.015966 2.151208 0.006962 0 M V30 2 N 2.929046 1.259091 0.012803 0 VAL=2 M V30 3 C 2.994556 -0.018480 0.100683 0 VAL=3 M V30 4 S 4.251278 -1.156335 0.204017 0 VAL=1 M V30 5 N 1.714680 -0.575982 0.043553 0 M V30 6 N 0.600014 0.194001 0.178376 0 VAL=2 M V30 7 C -0.510479 -0.486601 0.195509 0 VAL=3 M V30 8 C -2.021380 0.000645 0.257949 0 VAL=3 M V30 9 C -3.056033 -0.896705 0.425976 0 VAL=3 M V30 10 C -4.376161 -0.441568 0.535582 0 VAL=3 M V30 11 C -4.643449 0.905783 0.310576 0 VAL=3 M V30 12 C -3.653221 1.918910 0.122963 0 VAL=3 M V30 13 C -2.269458 1.386203 -0.021483 0 VAL=3 M V30 14 Cl -1.090034 2.531956 -0.378353 0 M V30 15 N -0.186410 -1.853830 0.093607 0 VAL=2 M V30 16 C 1.159025 -1.811406 0.030562 0 VAL=3 M V30 17 N 2.099507 -2.760231 -0.326303 0 M V30 18 H 3.958795 2.692019 -1.033205 0 M V30 19 H 3.832354 2.980875 0.745372 0 M V30 20 H 4.989497 1.646259 0.201034 0 M V30 21 H -2.820589 -1.949352 0.766963 0 M V30 22 H -5.192649 -1.228525 0.534530 0 M V30 23 H -5.658572 1.187934 0.506578 0 M V30 24 H -3.748321 2.972904 -0.117432 0 M V30 25 H 1.818492 -3.720013 -0.113968 0 M V30 26 H 3.073445 -2.370359 -0.226889 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.67778	-50.062171
747d3d0d3de7ef43d5963ade6ca02204f99b46001bc2a903dfcdeb00fa680bd7	[H].[H].[H].[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC)N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.490 1.695 0.055 N 3.073 1.300 -0.041 C 2.940 0.008 0.012 S 4.194 -1.152 0.182 N 1.594 -0.473 -0.139 N 0.577 0.396 -0.032 C -0.489 -0.362 0.142 C -1.880 0.096 0.190 C -2.846 -0.931 0.399 C -4.184 -0.664 0.448 C -4.621 0.665 0.341 C -3.701 1.693 0.126 C -2.356 1.400 0.039 Cl -1.296 2.724 -0.235 N -0.203 -1.723 0.135 C 1.103 -1.746 0.006 N 1.934 -2.806 -0.121 H 5.044 1.124 0.996 H 5.015 1.404 -0.982 H 4.530 2.898 0.219 H -2.489 -1.939 0.508 H -4.907 -1.446 0.516 H -5.691 0.882 0.381 H -3.992 2.745 0.077 H 1.681 -3.637 0.416 H 2.967 -2.497 0.032[\XYZ]	[V2000] ChemNLP 3D 26 24 0 0 0 0 0 0 0 0999 V2000 4.4899 1.6954 0.0551 C 0 0 0 0 0 1 0 0 0 0 0 0 3.0728 1.3004 -0.0408 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9397 0.0078 0.0118 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1939 -1.1524 0.1816 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5942 -0.4733 -0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 0.3958 -0.0319 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4889 -0.3618 0.1418 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8802 0.0956 0.1904 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8462 -0.9314 0.3992 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1838 -0.6636 0.4480 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6214 0.6646 0.3409 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7009 1.6925 0.1265 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3562 1.3999 0.0394 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2964 2.7238 -0.2352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 -1.7227 0.1345 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1028 -1.7457 0.0063 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9336 -2.8060 -0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 1.1238 0.9963 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0150 1.4041 -0.9820 H 0 0 0 0 0 15 0 0 0 0 0 0 4.5296 2.8980 0.2188 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.4885 -1.9391 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 -1.4464 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 0.8825 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 2.7448 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 -3.6372 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -2.4975 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.489944 1.695368 0.055102 0 VAL=1 M V30 2 N 3.072780 1.300409 -0.040844 0 VAL=2 M V30 3 C 2.939710 0.007755 0.011801 0 VAL=3 M V30 4 S 4.193908 -1.152370 0.181615 0 VAL=1 M V30 5 N 1.594229 -0.473331 -0.138584 0 M V30 6 N 0.576721 0.395766 -0.031920 0 VAL=2 M V30 7 C -0.488918 -0.361819 0.141847 0 VAL=3 M V30 8 C -1.880165 0.095645 0.190394 0 VAL=3 M V30 9 C -2.846225 -0.931431 0.399178 0 VAL=3 M V30 10 C -4.183786 -0.663633 0.448008 0 VAL=3 M V30 11 C -4.621379 0.664609 0.340914 0 VAL=3 M V30 12 C -3.700873 1.692529 0.126461 0 VAL=3 M V30 13 C -2.356214 1.399931 0.039376 0 VAL=3 M V30 14 Cl -1.296379 2.723771 -0.235157 0 M V30 15 N -0.203267 -1.722687 0.134536 0 VAL=2 M V30 16 C 1.102817 -1.745704 0.006344 0 VAL=3 M V30 17 N 1.933635 -2.806005 -0.120506 0 M V30 18 H 5.043630 1.123787 0.996260 0 VAL=-1 M V30 19 H 5.014992 1.404087 -0.982000 0 VAL=-1 M V30 20 H 4.529627 2.898023 0.218757 0 VAL=-1 M V30 21 H -2.488545 -1.939084 0.508202 0 M V30 22 H -4.906806 -1.446410 0.515511 0 M V30 23 H -5.691084 0.882487 0.380612 0 M V30 24 H -3.992410 2.744846 0.077351 0 M V30 25 H 1.680819 -3.637236 0.415931 0 M V30 26 H 2.966634 -2.497460 0.031608 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 5 M V30 5 1 5 6 M V30 6 1 5 16 M V30 7 1 6 7 M V30 8 1 7 8 M V30 9 1 7 15 M V30 10 1 8 9 M V30 11 1 8 13 M V30 12 1 9 10 M V30 13 1 9 21 M V30 14 1 10 11 M V30 15 1 10 22 M V30 16 1 11 12 M V30 17 1 11 23 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 15 16 M V30 22 1 16 17 M V30 23 1 17 25 M V30 24 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.734329	-50.10706
c053b6e331462390a0742f6606c3d56588544e8c94a1109d3830c8a2c0ba3150	[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.286 1.788 -0.667 N 2.904 1.244 -0.561 C 2.879 0.008 -0.073 S 4.219 -0.970 0.257 N 1.565 -0.524 0.029 N 0.489 0.298 0.005 C -0.526 -0.494 0.088 C -1.913 -0.009 0.094 C -3.022 -0.910 -0.073 C -4.344 -0.557 -0.017 C -4.637 0.830 0.037 C -3.583 1.758 0.022 C -2.252 1.346 0.132 Cl -1.077 2.622 0.364 N -0.165 -1.827 0.204 C 1.143 -1.774 0.219 N 1.996 -2.844 0.370 H 4.816 1.705 0.270 H 4.908 1.271 -1.418 H 4.212 2.882 -0.909 H -2.728 -1.965 -0.177 H -5.087 -1.396 -0.191 H -5.678 1.113 0.027 H -3.825 2.861 0.069 H 1.666 -3.579 0.989 H 3.012 -2.359 0.415[\XYZ]	[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 4.2861 1.7883 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 1.2444 -0.5606 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8788 0.0078 -0.0726 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2186 -0.9700 0.2574 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5645 -0.5236 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 0.2981 0.0054 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5256 -0.4939 0.0878 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9133 -0.0092 0.0939 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0219 -0.9102 -0.0727 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3436 -0.5569 -0.0173 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6371 0.8299 0.0367 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5829 1.7576 0.0224 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2523 1.3456 0.1322 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0771 2.6224 0.3639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.8272 0.2038 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1431 -1.7738 0.2194 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9956 -2.8435 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 1.7055 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 1.2706 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 2.8823 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -1.9654 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0867 -1.3955 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6775 1.1127 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 2.8606 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -3.5788 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 -2.3589 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.286130 1.788256 -0.667199 0 M V30 2 N 2.903580 1.244415 -0.560613 0 VAL=2 M V30 3 C 2.878849 0.007801 -0.072639 0 VAL=3 M V30 4 S 4.218583 -0.970000 0.257352 0 VAL=1 M V30 5 N 1.564507 -0.523566 0.028869 0 M V30 6 N 0.488888 0.298086 0.005424 0 VAL=2 M V30 7 C -0.525639 -0.493851 0.087806 0 VAL=3 M V30 8 C -1.913269 -0.009161 0.093884 0 VAL=3 M V30 9 C -3.021874 -0.910173 -0.072663 0 VAL=3 M V30 10 C -4.343553 -0.556918 -0.017252 0 VAL=3 M V30 11 C -4.637095 0.829865 0.036718 0 VAL=3 M V30 12 C -3.582888 1.757617 0.022352 0 VAL=3 M V30 13 C -2.252334 1.345566 0.132150 0 VAL=3 M V30 14 Cl -1.077119 2.622363 0.363902 0 M V30 15 N -0.164941 -1.827172 0.203756 0 VAL=2 M V30 16 C 1.143131 -1.773825 0.219352 0 VAL=3 M V30 17 N 1.995636 -2.843512 0.369954 0 M V30 18 H 4.816331 1.705482 0.270236 0 M V30 19 H 4.907663 1.270646 -1.417840 0 M V30 20 H 4.212119 2.882297 -0.908660 0 M V30 21 H -2.727755 -1.965398 -0.176652 0 M V30 22 H -5.086664 -1.395519 -0.190954 0 M V30 23 H -5.677527 1.112704 0.027457 0 M V30 24 H -3.825171 2.860611 0.068728 0 M V30 25 H 1.665508 -3.578806 0.988668 0 M V30 26 H 3.011684 -2.358937 0.415473 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.740195	-50.112932
de929a956e805cd51a935309bb5c3c68a62bce33d1944101aa4b9be61022f1b1	[H].[H].[H].[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC)N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.566 1.635 -0.608 N 3.114 1.261 -0.588 C 2.968 0.043 -0.168 S 4.147 -1.113 0.198 N 1.574 -0.406 -0.007 N 0.491 0.425 -0.068 C -0.536 -0.365 0.197 C -1.926 0.068 0.249 C -2.879 -0.977 0.075 C -4.267 -0.728 -0.103 C -4.684 0.600 -0.201 C -3.700 1.656 0.031 C -2.342 1.402 0.195 Cl -1.191 2.727 0.358 N -0.176 -1.707 0.376 C 1.148 -1.676 0.252 N 1.907 -2.806 0.326 H 5.232 1.029 0.320 H 5.069 1.333 -1.687 H 4.564 2.845 -0.356 H -2.546 -1.990 0.081 H -4.962 -1.518 -0.108 H -5.748 0.890 -0.389 H -4.057 2.697 -0.039 H 1.621 -3.382 1.156 H 2.917 -2.403 0.466[\XYZ]	[V2000] ChemNLP 3D 26 24 0 0 0 0 0 0 0 0999 V2000 4.5661 1.6353 -0.6078 C 0 0 0 0 0 1 0 0 0 0 0 0 3.1144 1.2609 -0.5878 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9682 0.0433 -0.1681 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1468 -1.1132 0.1976 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5741 -0.4058 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 0.4246 -0.0679 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5357 -0.3645 0.1968 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9262 0.0676 0.2493 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8792 -0.9773 0.0751 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2671 -0.7279 -0.1035 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6840 0.5995 -0.2011 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7001 1.6555 0.0306 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3421 1.4023 0.1947 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1906 2.7268 0.3578 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -1.7066 0.3759 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1482 -1.6763 0.2524 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9069 -2.8060 0.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 1.0292 0.3197 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0690 1.3333 -1.6873 H 0 0 0 0 0 15 0 0 0 0 0 0 4.5639 2.8447 -0.3556 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.5459 -1.9897 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 -1.5182 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 0.8898 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 2.6966 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 -3.3816 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.4035 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.566103 1.635286 -0.607779 0 VAL=1 M V30 2 N 3.114399 1.260889 -0.587806 0 VAL=2 M V30 3 C 2.968246 0.043304 -0.168075 0 VAL=3 M V30 4 S 4.146838 -1.113213 0.197649 0 VAL=1 M V30 5 N 1.574059 -0.405846 -0.006857 0 M V30 6 N 0.491322 0.424617 -0.067887 0 VAL=2 M V30 7 C -0.535680 -0.364525 0.196785 0 VAL=3 M V30 8 C -1.926198 0.067618 0.249282 0 VAL=3 M V30 9 C -2.879236 -0.977273 0.075101 0 VAL=3 M V30 10 C -4.267120 -0.727860 -0.103493 0 VAL=3 M V30 11 C -4.683970 0.599528 -0.201055 0 VAL=3 M V30 12 C -3.700130 1.655513 0.030603 0 VAL=3 M V30 13 C -2.342088 1.402278 0.194718 0 VAL=3 M V30 14 Cl -1.190560 2.726815 0.357789 0 M V30 15 N -0.176299 -1.706648 0.375893 0 VAL=2 M V30 16 C 1.148234 -1.676337 0.252431 0 VAL=3 M V30 17 N 1.906885 -2.806046 0.325973 0 M V30 18 H 5.231789 1.029214 0.319688 0 VAL=-1 M V30 19 H 5.068973 1.333341 -1.687263 0 VAL=-1 M V30 20 H 4.563937 2.844679 -0.355614 0 VAL=-1 M V30 21 H -2.545852 -1.989656 0.081263 0 M V30 22 H -4.962220 -1.518248 -0.107853 0 M V30 23 H -5.748019 0.889796 -0.389195 0 M V30 24 H -4.056913 2.696630 -0.039194 0 M V30 25 H 1.621467 -3.381630 1.155752 0 M V30 26 H 2.916704 -2.403458 0.466388 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 5 M V30 5 1 5 6 M V30 6 1 5 16 M V30 7 1 6 7 M V30 8 1 7 8 M V30 9 1 7 15 M V30 10 1 8 9 M V30 11 1 8 13 M V30 12 1 9 10 M V30 13 1 9 21 M V30 14 1 10 11 M V30 15 1 10 22 M V30 16 1 11 12 M V30 17 1 11 23 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 15 16 M V30 22 1 16 17 M V30 23 1 17 25 M V30 24 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.699698	-50.076862
2ce369e6c86ced6a31b8aebd7db133ae8b2be23d2946526d4b91c08a5070ac0d	[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.097 -1.120 0.250 N 3.874 -0.352 0.073 C 2.786 -1.084 0.089 S 2.624 -2.731 0.278 N 1.601 -0.276 -0.079 N 0.374 -0.771 0.136 C -0.441 0.267 -0.018 C -1.870 0.107 0.143 C -2.351 -1.182 0.432 C -3.696 -1.440 0.604 C -4.621 -0.406 0.493 C -4.173 0.877 0.209 C -2.820 1.133 0.037 Cl -2.373 2.770 -0.309 N 0.218 1.417 -0.327 C 1.483 1.043 -0.353 N 2.551 1.835 -0.682 H 5.203 -1.869 -0.545 H 5.084 -1.655 1.209 H 5.955 -0.441 0.226 H -1.624 -1.984 0.517 H -4.033 -2.448 0.826 H -5.681 -0.594 0.625 H -4.882 1.694 0.120 H 3.416 1.365 -0.385 H 2.447 2.787 -0.367[\XYZ]	[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 5.0974 -1.1197 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -0.3521 0.0732 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7863 -1.0842 0.0892 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6235 -2.7312 0.2783 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6007 -0.2765 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 -0.7711 0.1363 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4408 0.2668 -0.0178 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8696 0.1071 0.1430 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3506 -1.1824 0.4317 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6963 -1.4404 0.6041 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6209 -0.4061 0.4925 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1732 0.8769 0.2091 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8200 1.1328 0.0369 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3728 2.7701 -0.3090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 1.4174 -0.3271 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4831 1.0426 -0.3529 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5507 1.8350 -0.6817 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 -1.8689 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 -1.6547 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -0.4414 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -1.9839 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -2.4478 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 -0.5943 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8817 1.6936 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 1.3652 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 2.7868 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.097433 -1.119700 0.250193 0 M V30 2 N 3.874289 -0.352075 0.073215 0 VAL=2 M V30 3 C 2.786285 -1.084172 0.089201 0 VAL=3 M V30 4 S 2.623548 -2.731198 0.278339 0 VAL=1 M V30 5 N 1.600712 -0.276452 -0.079241 0 M V30 6 N 0.374292 -0.771077 0.136305 0 VAL=2 M V30 7 C -0.440779 0.266833 -0.017758 0 VAL=3 M V30 8 C -1.869575 0.107135 0.143024 0 VAL=3 M V30 9 C -2.350560 -1.182432 0.431716 0 VAL=3 M V30 10 C -3.696316 -1.440375 0.604075 0 VAL=3 M V30 11 C -4.620865 -0.406129 0.492537 0 VAL=3 M V30 12 C -4.173250 0.876894 0.209142 0 VAL=3 M V30 13 C -2.819992 1.132759 0.036912 0 VAL=3 M V30 14 Cl -2.372763 2.770123 -0.309030 0 M V30 15 N 0.218018 1.417352 -0.327132 0 VAL=2 M V30 16 C 1.483064 1.042582 -0.352949 0 VAL=3 M V30 17 N 2.550739 1.835012 -0.681711 0 M V30 18 H 5.202873 -1.868892 -0.545365 0 M V30 19 H 5.083871 -1.654696 1.208725 0 M V30 20 H 5.954638 -0.441379 0.225833 0 M V30 21 H -1.624177 -1.983876 0.516976 0 M V30 22 H -4.033054 -2.447756 0.825865 0 M V30 23 H -5.681046 -0.594312 0.624829 0 M V30 24 H -4.881677 1.693582 0.120141 0 M V30 25 H 3.416223 1.365183 -0.385237 0 M V30 26 H 2.446518 2.786831 -0.366669 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.77322	-50.13098
f7d3f735cf4b9530709b4c6ce8feeca7aa3c9d37c3412c8854b97e5495bd3174	[H].[H]C1CC([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.337 -0.648 0.309 N 3.948 -0.209 0.233 C 2.897 -1.023 0.154 S 2.761 -2.698 0.202 N 1.651 -0.431 0.003 N 0.370 -1.008 0.208 C -0.503 -0.051 -0.077 C -1.952 -0.096 0.056 C -2.615 -1.309 0.170 C -4.012 -1.322 0.561 C -4.658 -0.057 0.592 C -4.095 1.157 0.309 C -2.735 1.144 0.080 Cl -2.353 2.847 -0.242 N 0.135 1.107 -0.475 C 1.425 0.858 -0.320 N 2.420 1.590 -0.728 H 5.651 -1.332 -0.489 H 5.464 -1.317 1.261 H 5.814 0.277 0.132 H -1.910 -2.135 0.067 H -4.623 -2.339 0.542 H -5.728 -0.052 0.933 H -4.702 2.040 0.116 H 3.332 1.015 -0.650 H 2.485 2.619 -0.669[\XYZ]	[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 5.3369 -0.6484 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -0.2089 0.2329 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8971 -1.0231 0.1541 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7607 -2.6976 0.2021 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6508 -0.4307 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -1.0076 0.2080 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5035 -0.0508 -0.0773 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9521 -0.0961 0.0561 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6148 -1.3092 0.1704 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0125 -1.3223 0.5609 C 0 0 0 0 0 2 0 0 0 0 0 0 -4.6581 -0.0566 0.5918 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0948 1.1571 0.3094 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7345 1.1442 0.0800 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3529 2.8472 -0.2419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 1.1066 -0.4745 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4255 0.8575 -0.3196 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4196 1.5896 -0.7285 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -1.3321 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 -1.3175 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8137 0.2772 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 -2.1349 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 -2.3392 0.5421 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.7275 -0.0518 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 2.0403 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 1.0149 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 2.6187 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.336867 -0.648397 0.309205 0 M V30 2 N 3.948016 -0.208925 0.232866 0 VAL=2 M V30 3 C 2.897056 -1.023085 0.154100 0 VAL=3 M V30 4 S 2.760730 -2.697570 0.202079 0 VAL=1 M V30 5 N 1.650822 -0.430721 0.002835 0 M V30 6 N 0.370190 -1.007635 0.207952 0 VAL=2 M V30 7 C -0.503460 -0.050831 -0.077267 0 VAL=3 M V30 8 C -1.952146 -0.096139 0.056060 0 VAL=3 M V30 9 C -2.614809 -1.309223 0.170375 0 VAL=3 M V30 10 C -4.012482 -1.322344 0.560945 0 VAL=2 M V30 11 C -4.658135 -0.056592 0.591831 0 VAL=3 M V30 12 C -4.094803 1.157119 0.309418 0 VAL=3 M V30 13 C -2.734539 1.144219 0.080034 0 VAL=3 M V30 14 Cl -2.352896 2.847244 -0.241935 0 M V30 15 N 0.135121 1.106578 -0.474517 0 VAL=2 M V30 16 C 1.425465 0.857518 -0.319631 0 VAL=3 M V30 17 N 2.419624 1.589581 -0.728480 0 M V30 18 H 5.651259 -1.332101 -0.489420 0 M V30 19 H 5.463546 -1.317487 1.260914 0 M V30 20 H 5.813699 0.277247 0.132240 0 M V30 21 H -1.910229 -2.134915 0.067379 0 M V30 22 H -4.622901 -2.339178 0.542068 0 VAL=-1 M V30 23 H -5.727513 -0.051818 0.932935 0 M V30 24 H -4.701995 2.040263 0.116130 0 M V30 25 H 3.332426 1.014947 -0.650435 0 M V30 26 H 2.484566 2.618720 -0.669463 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 23 M V30 20 1 12 13 M V30 21 1 12 24 M V30 22 1 13 14 M V30 23 1 15 16 M V30 24 1 16 17 M V30 25 1 17 25 M V30 26 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.680771	-50.050563
c8f1f62b1d26a2422116744fd93234598851ee265d204cd5de9a4a19eac7f169	[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.119 -0.722 0.422 N 3.749 -0.233 0.349 C 2.750 -1.093 0.112 S 2.625 -2.718 0.505 N 1.629 -0.356 -0.417 N 0.441 -0.967 -0.381 C -0.496 0.007 -0.406 C -1.948 0.014 -0.018 C -2.521 -1.242 0.289 C -3.825 -1.343 0.609 C -4.657 -0.233 0.610 C -4.063 0.972 0.336 C -2.725 1.128 0.123 Cl -2.111 2.747 0.007 N 0.078 1.170 -0.648 C 1.412 0.954 -0.666 N 2.435 1.911 -0.754 H 5.576 -0.235 -0.443 H 5.149 -1.821 0.404 H 5.729 -0.508 1.292 H -2.063 -2.279 0.281 H -4.246 -2.373 0.952 H -5.758 -0.323 0.705 H -4.790 1.823 0.492 H 3.153 1.751 -0.024 H 2.016 2.799 -0.588[\XYZ]	[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 5.1191 -0.7219 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -0.2325 0.3490 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7502 -1.0935 0.1115 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6252 -2.7181 0.5045 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6294 -0.3562 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -0.9674 -0.3813 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4964 0.0073 -0.4063 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9478 0.0138 -0.0182 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5214 -1.2420 0.2895 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8255 -1.3430 0.6092 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6566 -0.2327 0.6099 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0629 0.9724 0.3364 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7250 1.1277 0.1232 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1113 2.7470 0.0073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 1.1703 -0.6478 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4124 0.9544 -0.6656 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4347 1.9106 -0.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 -0.2345 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 -1.8206 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -0.5080 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -2.2791 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2460 -2.3727 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -0.3228 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 1.8230 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 1.7513 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 2.7992 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.119120 -0.721857 0.421910 0 M V30 2 N 3.749321 -0.232537 0.348954 0 VAL=2 M V30 3 C 2.750151 -1.093475 0.111513 0 VAL=3 M V30 4 S 2.625171 -2.718061 0.504525 0 VAL=1 M V30 5 N 1.629447 -0.356230 -0.416551 0 M V30 6 N 0.440926 -0.967369 -0.381332 0 VAL=2 M V30 7 C -0.496413 0.007350 -0.406350 0 VAL=3 M V30 8 C -1.947831 0.013817 -0.018176 0 VAL=3 M V30 9 C -2.521408 -1.242049 0.289459 0 VAL=3 M V30 10 C -3.825495 -1.342982 0.609186 0 VAL=3 M V30 11 C -4.656575 -0.232716 0.609852 0 VAL=3 M V30 12 C -4.062918 0.972438 0.336446 0 VAL=3 M V30 13 C -2.724954 1.127749 0.123204 0 VAL=3 M V30 14 Cl -2.111295 2.747037 0.007320 0 M V30 15 N 0.078254 1.170327 -0.647786 0 VAL=2 M V30 16 C 1.412443 0.954375 -0.665565 0 VAL=3 M V30 17 N 2.434724 1.910640 -0.754326 0 M V30 18 H 5.575781 -0.234548 -0.443105 0 M V30 19 H 5.148696 -1.820576 0.404028 0 M V30 20 H 5.729243 -0.507993 1.292371 0 M V30 21 H -2.063460 -2.279148 0.281359 0 M V30 22 H -4.245993 -2.372736 0.952289 0 M V30 23 H -5.758346 -0.322764 0.705251 0 M V30 24 H -4.790082 1.823025 0.492265 0 M V30 25 H 3.152566 1.751304 -0.024340 0 M V30 26 H 2.015596 2.799208 -0.588306 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.698939	-50.073046
df76c1905f4e5af7422b623e4cc14aeeeb4828af0e79b365afb7287aad5b8d4f	[H].[H]C([H])NC(S)N1NC(C2C([H])C([H])C([H])C([H])C2Cl)NC1N([H])[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.084 -0.998 0.183 N 3.785 -0.322 0.205 C 2.765 -1.137 0.225 S 2.520 -2.738 0.057 N 1.559 -0.257 0.161 N 0.374 -0.747 0.423 C -0.430 0.215 -0.024 C -1.862 0.049 0.197 C -2.318 -1.271 0.605 C -3.620 -1.445 0.808 C -4.423 -0.325 0.514 C -4.085 0.933 0.176 C -2.747 1.113 0.003 Cl -2.241 2.765 -0.450 N 0.108 1.331 -0.589 C 1.405 1.004 -0.265 N 2.359 1.859 -0.649 H 5.334 -1.201 1.248 H 5.987 -0.322 -0.178 H 4.958 -1.897 -0.401 H -1.497 -2.005 0.673 H -3.866 -2.431 1.062 H -5.493 -0.652 0.459 H -4.755 1.775 0.065 H 3.318 1.609 -0.506 H 2.135 2.865 -0.568[\XYZ]	[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 5.0841 -0.9980 0.1829 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7850 -0.3225 0.2047 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7650 -1.1375 0.2248 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5195 -2.7383 0.0568 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5595 -0.2574 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 -0.7466 0.4234 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4298 0.2149 -0.0242 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8622 0.0492 0.1971 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3178 -1.2706 0.6053 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6201 -1.4450 0.8084 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4231 -0.3254 0.5143 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0852 0.9334 0.1765 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7466 1.1135 0.0029 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2412 2.7655 -0.4501 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 1.3312 -0.5888 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4052 1.0043 -0.2645 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3586 1.8590 -0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -1.2006 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 -0.3222 -0.1785 H 0 0 0 0 0 15 0 0 0 0 0 0 4.9582 -1.8970 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -2.0052 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 -2.4315 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 -0.6518 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 1.7754 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 1.6094 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 2.8646 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.084112 -0.998000 0.182871 0 VAL=3 M V30 2 N 3.785029 -0.322456 0.204711 0 VAL=2 M V30 3 C 2.765027 -1.137463 0.224846 0 VAL=3 M V30 4 S 2.519507 -2.738267 0.056763 0 VAL=1 M V30 5 N 1.559493 -0.257434 0.161197 0 M V30 6 N 0.374407 -0.746569 0.423371 0 VAL=2 M V30 7 C -0.429767 0.214933 -0.024223 0 VAL=3 M V30 8 C -1.862172 0.049155 0.197144 0 VAL=3 M V30 9 C -2.317827 -1.270612 0.605332 0 VAL=3 M V30 10 C -3.620098 -1.445033 0.808402 0 VAL=3 M V30 11 C -4.423130 -0.325423 0.514263 0 VAL=3 M V30 12 C -4.085214 0.933398 0.176498 0 VAL=3 M V30 13 C -2.746562 1.113497 0.002878 0 VAL=3 M V30 14 Cl -2.241225 2.765474 -0.450132 0 M V30 15 N 0.107883 1.331188 -0.588799 0 VAL=2 M V30 16 C 1.405171 1.004321 -0.264510 0 VAL=3 M V30 17 N 2.358573 1.859021 -0.648644 0 M V30 18 H 5.334095 -1.200558 1.247653 0 M V30 19 H 5.987139 -0.322196 -0.178461 0 VAL=-1 M V30 20 H 4.958187 -1.896985 -0.401014 0 M V30 21 H -1.496702 -2.005163 0.672613 0 M V30 22 H -3.865752 -2.431482 1.061602 0 M V30 23 H -5.493050 -0.651774 0.458767 0 M V30 24 H -4.754840 1.775441 0.065369 0 M V30 25 H 3.317659 1.609385 -0.505959 0 M V30 26 H 2.135313 2.864614 -0.568376 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 3 4 M V30 6 1 3 5 M V30 7 1 5 6 M V30 8 1 5 16 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 15 M V30 12 1 8 9 M V30 13 1 8 13 M V30 14 1 9 10 M V30 15 1 9 21 M V30 16 1 10 11 M V30 17 1 10 22 M V30 18 1 11 12 M V30 19 1 11 23 M V30 20 1 12 13 M V30 21 1 12 24 M V30 22 1 13 14 M V30 23 1 15 16 M V30 24 1 16 17 M V30 25 1 17 25 M V30 26 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.701809	-50.068114
0ff18cf8f4db6f1772ab0da7008624cbc33828bdc57700af859aef6a53f4cb51	[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.134 -1.109 -0.029 N 3.897 -0.334 -0.118 C 2.813 -1.065 0.030 S 2.636 -2.700 0.148 N 1.626 -0.246 0.061 N 0.378 -0.847 0.241 C -0.423 0.202 0.167 C -1.869 0.073 0.254 C -2.492 -1.171 0.673 C -3.831 -1.358 0.896 C -4.709 -0.322 0.392 C -4.162 0.897 -0.093 C -2.770 1.075 -0.072 Cl -2.332 2.684 -0.498 N 0.228 1.395 -0.100 C 1.479 1.041 -0.160 N 2.550 1.931 -0.331 H 5.438 -1.555 -1.043 H 4.974 -1.878 0.793 H 5.938 -0.397 0.347 H -1.786 -1.929 1.000 H -4.151 -2.358 1.229 H -5.772 -0.483 0.337 H -4.716 1.781 -0.466 H 3.416 1.368 -0.141 H 2.547 2.867 0.120[\XYZ]	[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 5.1342 -1.1092 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -0.3341 -0.1179 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8126 -1.0646 0.0300 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6358 -2.6998 0.1482 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6264 -0.2463 0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -0.8470 0.2414 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4229 0.2016 0.1669 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8687 0.0727 0.2543 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4922 -1.1711 0.6727 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8306 -1.3577 0.8963 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7086 -0.3216 0.3919 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1624 0.8969 -0.0927 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7699 1.0747 -0.0718 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3318 2.6843 -0.4976 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 1.3951 -0.1004 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4787 1.0406 -0.1604 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5503 1.9311 -0.3314 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 -1.5553 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 -1.8785 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -0.3973 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9288 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 -2.3580 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 -0.4829 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7157 1.7814 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 1.3677 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 2.8671 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.134170 -1.109195 -0.029176 0 M V30 2 N 3.897027 -0.334093 -0.117902 0 VAL=2 M V30 3 C 2.812596 -1.064640 0.030019 0 VAL=3 M V30 4 S 2.635802 -2.699798 0.148203 0 VAL=1 M V30 5 N 1.626445 -0.246266 0.061265 0 M V30 6 N 0.377554 -0.846992 0.241423 0 VAL=2 M V30 7 C -0.422862 0.201603 0.166942 0 VAL=3 M V30 8 C -1.868730 0.072671 0.254306 0 VAL=3 M V30 9 C -2.492171 -1.171095 0.672652 0 VAL=3 M V30 10 C -3.830602 -1.357689 0.896283 0 VAL=3 M V30 11 C -4.708635 -0.321632 0.391905 0 VAL=3 M V30 12 C -4.162408 0.896862 -0.092698 0 VAL=3 M V30 13 C -2.769898 1.074679 -0.071814 0 VAL=3 M V30 14 Cl -2.331780 2.684270 -0.497627 0 M V30 15 N 0.227814 1.395111 -0.100445 0 VAL=2 M V30 16 C 1.478675 1.040594 -0.160395 0 VAL=3 M V30 17 N 2.550292 1.931095 -0.331439 0 M V30 18 H 5.438292 -1.555292 -1.043446 0 M V30 19 H 4.974140 -1.878453 0.792927 0 M V30 20 H 5.937864 -0.397282 0.347276 0 M V30 21 H -1.786146 -1.928779 0.999520 0 M V30 22 H -4.150508 -2.357958 1.229173 0 M V30 23 H -5.772270 -0.482889 0.336839 0 M V30 24 H -4.715718 1.781445 -0.465857 0 M V30 25 H 3.416445 1.367696 -0.141339 0 M V30 26 H 2.546765 2.867135 0.119726 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.737303	-50.100434
0eabc0ace10d402852ff7c0aedcd60a68312de054bac15ad6b0b3b0bac109da4	[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.094 -1.105 0.303 N 3.868 -0.347 0.113 C 2.781 -1.088 0.082 S 2.632 -2.742 0.216 N 1.595 -0.284 -0.084 N 0.371 -0.769 0.140 C -0.441 0.271 -0.016 C -1.871 0.106 0.141 C -2.356 -1.172 0.473 C -3.702 -1.432 0.654 C -4.620 -0.397 0.522 C -4.174 0.876 0.205 C -2.822 1.132 0.024 Cl -2.367 2.760 -0.342 N 0.219 1.419 -0.323 C 1.481 1.044 -0.344 N 2.554 1.841 -0.661 H 5.271 -1.779 -0.562 H 5.039 -1.727 1.212 H 5.931 -0.400 0.378 H -1.639 -1.981 0.582 H -4.033 -2.434 0.912 H -5.686 -0.581 0.647 H -4.885 1.693 0.096 H 3.421 1.386 -0.336 H 2.435 2.784 -0.332[\XYZ]	[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 5.0941 -1.1051 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -0.3473 0.1130 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7808 -1.0883 0.0822 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6323 -2.7420 0.2157 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5949 -0.2835 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -0.7695 0.1404 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4410 0.2711 -0.0163 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8711 0.1057 0.1409 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3561 -1.1716 0.4727 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7020 -1.4319 0.6544 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6202 -0.3972 0.5223 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1735 0.8762 0.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8223 1.1324 0.0238 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3669 2.7601 -0.3420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 1.4190 -0.3228 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4814 1.0438 -0.3437 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5545 1.8409 -0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 -1.7794 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -1.7266 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9306 -0.4005 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -1.9812 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -2.4343 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 -0.5812 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8847 1.6934 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 1.3862 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 2.7841 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.094065 -1.105105 0.302802 0 M V30 2 N 3.867736 -0.347285 0.113006 0 VAL=2 M V30 3 C 2.780848 -1.088266 0.082227 0 VAL=3 M V30 4 S 2.632330 -2.742030 0.215729 0 VAL=1 M V30 5 N 1.594902 -0.283502 -0.083630 0 M V30 6 N 0.371368 -0.769462 0.140360 0 VAL=2 M V30 7 C -0.441016 0.271138 -0.016304 0 VAL=3 M V30 8 C -1.871141 0.105657 0.140888 0 VAL=3 M V30 9 C -2.356135 -1.171631 0.472679 0 VAL=3 M V30 10 C -3.701987 -1.431858 0.654386 0 VAL=3 M V30 11 C -4.620206 -0.397215 0.522251 0 VAL=3 M V30 12 C -4.173511 0.876196 0.204952 0 VAL=3 M V30 13 C -2.822338 1.132354 0.023837 0 VAL=3 M V30 14 Cl -2.366909 2.760115 -0.341968 0 M V30 15 N 0.218678 1.418958 -0.322754 0 VAL=2 M V30 16 C 1.481371 1.043751 -0.343655 0 VAL=3 M V30 17 N 2.554495 1.840880 -0.661058 0 M V30 18 H 5.270994 -1.779385 -0.561881 0 M V30 19 H 5.038542 -1.726645 1.212307 0 M V30 20 H 5.930650 -0.400486 0.378156 0 M V30 21 H -1.639065 -1.981227 0.581735 0 M V30 22 H -4.033129 -2.434330 0.912120 0 M V30 23 H -5.685556 -0.581232 0.646539 0 M V30 24 H -4.884720 1.693444 0.095927 0 M V30 25 H 3.421220 1.386182 -0.335903 0 M V30 26 H 2.434829 2.784055 -0.332115 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.772439	-50.130497
24ad8d7f725fa354102a294abbfef3e7183bd61f464ccde59dec05f59c6dbe70	[H].[H].[H].[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC)N2)C(Cl)C1[H]	[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.999 -1.248 0.422 N 3.904 -0.368 0.110 C 2.784 -1.055 -0.022 S 2.479 -2.699 -0.050 N 1.650 -0.260 -0.053 N 0.429 -0.719 0.029 C -0.372 0.326 0.155 C -1.836 0.107 0.271 C -2.301 -1.129 0.744 C -3.636 -1.445 0.860 C -4.595 -0.430 0.615 C -4.117 0.803 0.180 C -2.830 1.078 -0.043 Cl -2.420 2.680 -0.644 N 0.300 1.508 -0.035 C 1.535 1.122 -0.122 N 2.585 1.940 -0.467 H 5.530 -1.678 -0.676 H 4.536 -2.258 1.137 H 5.870 -0.603 1.058 H -1.547 -1.883 1.091 H -3.994 -2.436 1.185 H -5.634 -0.619 0.790 H -4.815 1.663 -0.164 H 3.407 1.295 -0.363 H 2.517 2.828 -0.044[\XYZ]	[V2000] ChemNLP 3D 26 24 0 0 0 0 0 0 0 0999 V2000 4.9989 -1.2477 0.4223 C 0 0 0 0 0 1 0 0 0 0 0 0 3.9041 -0.3682 0.1096 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7841 -1.0547 -0.0222 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4788 -2.6988 -0.0496 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6498 -0.2597 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.7192 0.0291 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3719 0.3260 0.1547 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8364 0.1073 0.2711 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3008 -1.1290 0.7436 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6362 -1.4447 0.8596 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5946 -0.4304 0.6151 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1167 0.8027 0.1802 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8301 1.0777 -0.0425 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4199 2.6799 -0.6437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 1.5085 -0.0347 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5350 1.1220 -0.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5851 1.9395 -0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 -1.6777 -0.6763 H 0 0 0 0 0 15 0 0 0 0 0 0 4.5357 -2.2579 1.1366 H 0 0 0 0 0 15 0 0 0 0 0 0 5.8703 -0.6028 1.0583 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.5469 -1.8831 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 -2.4360 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -0.6189 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 1.6632 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 1.2955 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 2.8283 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.998890 -1.247708 0.422313 0 VAL=1 M V30 2 N 3.904072 -0.368219 0.109588 0 VAL=2 M V30 3 C 2.784117 -1.054719 -0.022198 0 VAL=3 M V30 4 S 2.478815 -2.698766 -0.049629 0 VAL=1 M V30 5 N 1.649798 -0.259723 -0.053228 0 M V30 6 N 0.428689 -0.719192 0.029075 0 VAL=2 M V30 7 C -0.371861 0.325967 0.154652 0 VAL=3 M V30 8 C -1.836368 0.107328 0.271148 0 VAL=3 M V30 9 C -2.300846 -1.128988 0.743648 0 VAL=3 M V30 10 C -3.636180 -1.444664 0.859572 0 VAL=3 M V30 11 C -4.594590 -0.430366 0.615079 0 VAL=3 M V30 12 C -4.116700 0.802715 0.180249 0 VAL=3 M V30 13 C -2.830130 1.077738 -0.042532 0 VAL=3 M V30 14 Cl -2.419871 2.679943 -0.643747 0 M V30 15 N 0.299707 1.508497 -0.034705 0 VAL=2 M V30 16 C 1.534975 1.121957 -0.121950 0 VAL=3 M V30 17 N 2.585074 1.939548 -0.466512 0 M V30 18 H 5.529762 -1.677683 -0.676350 0 VAL=-1 M V30 19 H 4.535731 -2.257891 1.136592 0 VAL=-1 M V30 20 H 5.870262 -0.602782 1.058266 0 VAL=-1 M V30 21 H -1.546891 -1.883066 1.090869 0 M V30 22 H -3.993528 -2.435991 1.184750 0 M V30 23 H -5.634063 -0.618878 0.789741 0 M V30 24 H -4.815038 1.663218 -0.164155 0 M V30 25 H 3.406972 1.295497 -0.363048 0 M V30 26 H 2.517471 2.828312 -0.043969 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 5 M V30 5 1 5 6 M V30 6 1 5 16 M V30 7 1 6 7 M V30 8 1 7 8 M V30 9 1 7 15 M V30 10 1 8 9 M V30 11 1 8 13 M V30 12 1 9 10 M V30 13 1 9 21 M V30 14 1 10 11 M V30 15 1 10 22 M V30 16 1 11 12 M V30 17 1 11 23 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 15 16 M V30 22 1 16 17 M V30 23 1 17 25 M V30 24 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,518.691858	-50.058489
bcaf40f272143b06b86ebb32515aef517582b7510a58712292e2b6beae60065f	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.516 2.047 -0.479 C -3.687 1.026 -0.240 C -4.190 -0.259 0.117 C -3.319 -1.278 0.352 C -1.926 -1.027 0.232 C -0.911 -1.988 0.442 O -1.285 -3.214 0.783 C 0.428 -1.623 0.295 C 0.777 -0.324 -0.056 C 2.157 0.130 -0.215 C 3.155 -0.764 -0.624 C 4.461 -0.331 -0.776 C 4.796 0.991 -0.512 C 3.815 1.884 -0.099 C 2.504 1.462 0.046 N -0.211 0.573 -0.250 C -1.541 0.284 -0.124 N -2.380 1.282 -0.355 H -5.512 1.945 -0.409 H -4.129 2.941 -0.724 H -5.261 -0.400 0.195 H -3.656 -2.270 0.625 H -0.549 -3.832 0.916 H 1.203 -2.356 0.477 H 2.900 -1.792 -0.855 H 5.222 -1.030 -1.103 H 5.820 1.325 -0.627 H 4.072 2.914 0.116 H 1.753 2.161 0.397 H 0.007 1.522 -0.529[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.5161 2.0470 -0.4788 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 1.0261 -0.2395 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1898 -0.2587 0.1173 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3185 -1.2777 0.3519 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9261 -1.0265 0.2322 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9109 -1.9877 0.4425 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2849 -3.2144 0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -1.6228 0.2945 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7771 -0.3245 -0.0556 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1572 0.1295 -0.2146 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1551 -0.7640 -0.6244 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4615 -0.3314 -0.7756 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7957 0.9908 -0.5119 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8151 1.8839 -0.0985 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5044 1.4619 0.0459 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2109 0.5732 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 0.2841 -0.1239 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3803 1.2825 -0.3553 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.5118 1.9452 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 2.9411 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 -0.4000 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 -2.2701 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 -3.8320 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -2.3563 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -1.7920 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -1.0303 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 1.3252 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 2.9144 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 2.1613 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 1.5223 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.516076 2.046964 -0.478820 0 M V30 2 C -3.687322 1.026146 -0.239545 0 VAL=3 M V30 3 C -4.189778 -0.258723 0.117339 0 VAL=3 M V30 4 C -3.318526 -1.277710 0.351876 0 VAL=3 M V30 5 C -1.926069 -1.026541 0.232243 0 VAL=3 M V30 6 C -0.910864 -1.987689 0.442485 0 VAL=3 M V30 7 O -1.284887 -3.214385 0.782710 0 M V30 8 C 0.428479 -1.622846 0.294550 0 VAL=3 M V30 9 C 0.777119 -0.324468 -0.055643 0 VAL=3 M V30 10 C 2.157230 0.129548 -0.214585 0 VAL=3 M V30 11 C 3.155056 -0.764032 -0.624438 0 VAL=3 M V30 12 C 4.461482 -0.331430 -0.775596 0 VAL=3 M V30 13 C 4.795696 0.990779 -0.511890 0 VAL=3 M V30 14 C 3.815064 1.883859 -0.098521 0 VAL=3 M V30 15 C 2.504419 1.461924 0.045853 0 VAL=3 M V30 16 N -0.210886 0.573198 -0.249595 0 M V30 17 C -1.540934 0.284057 -0.123920 0 VAL=3 M V30 18 N -2.380277 1.282473 -0.355254 0 VAL=2 M V30 19 H -5.511824 1.945224 -0.408820 0 M V30 20 H -4.128548 2.941061 -0.723607 0 M V30 21 H -5.260528 -0.400004 0.195223 0 M V30 22 H -3.656271 -2.270054 0.625465 0 M V30 23 H -0.549187 -3.832019 0.916070 0 M V30 24 H 1.203087 -2.356261 0.477313 0 M V30 25 H 2.899775 -1.791995 -0.854512 0 M V30 26 H 5.222315 -1.030272 -1.102625 0 M V30 27 H 5.819783 1.325187 -0.627063 0 M V30 28 H 4.072453 2.914367 0.116086 0 M V30 29 H 1.752938 2.161304 0.396588 0 M V30 30 H 0.007079 1.522339 -0.529272 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-780.092155	-49.95736
c7994aaae6865c43b66d28df6e17527da1e7fb24805ec79792d1502d1019f6a7	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.452 1.910 -1.013 C -3.770 0.983 -0.359 C -4.291 -0.270 0.158 C -3.259 -1.166 0.416 C -1.870 -1.056 0.380 C -0.907 -2.048 0.403 O -1.304 -3.240 0.910 C 0.429 -1.644 0.156 C 0.774 -0.265 0.076 C 2.117 0.209 -0.157 C 2.920 -0.571 -0.965 C 4.273 -0.269 -1.119 C 4.885 0.950 -0.603 C 4.073 1.792 0.209 C 2.762 1.411 0.328 N -0.219 0.646 -0.016 C -1.574 0.324 0.073 N -2.417 1.192 -0.265 H -5.481 1.940 -0.919 H -4.098 2.895 -1.309 H -5.403 -0.381 0.343 H -3.701 -2.022 0.913 H -0.644 -3.939 1.227 H 1.192 -2.415 0.203 H 2.275 -1.392 -1.394 H 4.725 -0.951 -1.819 H 5.872 1.155 -0.897 H 4.486 2.742 0.471 H 2.201 2.082 0.973 H 0.014 1.602 -0.263[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.4517 1.9104 -1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 0.9831 -0.3593 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2914 -0.2696 0.1581 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2591 -1.1661 0.4163 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8700 -1.0564 0.3804 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9067 -2.0476 0.4026 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3040 -3.2403 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -1.6436 0.1562 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7739 -0.2650 0.0758 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1171 0.2092 -0.1567 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9198 -0.5712 -0.9648 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2725 -0.2690 -1.1186 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8847 0.9500 -0.6030 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0727 1.7920 0.2087 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7621 1.4115 0.3281 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2193 0.6461 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 0.3243 0.0728 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4171 1.1919 -0.2653 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.4807 1.9404 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 2.8946 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 -0.3811 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7015 -2.0221 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 -3.9394 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -2.4150 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -1.3918 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.9505 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8722 1.1548 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 2.7419 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 2.0825 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 1.6016 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.451673 1.910353 -1.012965 0 M V30 2 C -3.769873 0.983134 -0.359308 0 VAL=3 M V30 3 C -4.291412 -0.269642 0.158117 0 VAL=3 M V30 4 C -3.259084 -1.166058 0.416294 0 VAL=3 M V30 5 C -1.869976 -1.056378 0.380440 0 VAL=3 M V30 6 C -0.906749 -2.047596 0.402557 0 VAL=3 M V30 7 O -1.303988 -3.240298 0.909638 0 M V30 8 C 0.428592 -1.643595 0.156209 0 VAL=3 M V30 9 C 0.773932 -0.265034 0.075768 0 VAL=3 M V30 10 C 2.117073 0.209185 -0.156735 0 VAL=3 M V30 11 C 2.919831 -0.571217 -0.964785 0 VAL=3 M V30 12 C 4.272520 -0.268960 -1.118600 0 VAL=3 M V30 13 C 4.884693 0.950014 -0.603046 0 VAL=3 M V30 14 C 4.072727 1.791992 0.208684 0 VAL=3 M V30 15 C 2.762139 1.411477 0.328114 0 VAL=3 M V30 16 N -0.219277 0.646102 -0.015984 0 M V30 17 C -1.573908 0.324318 0.072836 0 VAL=3 M V30 18 N -2.417082 1.191889 -0.265301 0 VAL=2 M V30 19 H -5.480716 1.940439 -0.918824 0 M V30 20 H -4.097941 2.894596 -1.309100 0 M V30 21 H -5.403473 -0.381104 0.342646 0 M V30 22 H -3.701486 -2.022086 0.913230 0 M V30 23 H -0.644224 -3.939445 1.226828 0 M V30 24 H 1.191909 -2.415049 0.202748 0 M V30 25 H 2.275472 -1.391846 -1.393855 0 M V30 26 H 4.725031 -0.950528 -1.818589 0 M V30 27 H 5.872187 1.154807 -0.896547 0 M V30 28 H 4.485547 2.741925 0.470947 0 M V30 29 H 2.201012 2.082488 0.973380 0 M V30 30 H 0.013914 1.601565 -0.263447 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-779.992599	-49.871557
babecca63358809f115e037002e5d28c62786e145e423fe68db300926a2bfbe7	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.604 1.840 -0.858 C -3.753 1.038 -0.300 C -4.042 0.071 0.618 C -3.162 -1.022 0.747 C -1.807 -0.987 0.398 C -0.852 -2.052 0.503 O -1.368 -3.251 0.847 C 0.441 -1.740 -0.005 C 0.774 -0.364 -0.233 C 2.159 0.169 -0.342 C 3.114 -0.506 -1.075 C 4.403 -0.196 -1.031 C 4.780 0.907 -0.160 C 3.836 1.746 0.399 C 2.459 1.315 0.362 N -0.221 0.546 -0.366 C -1.507 0.263 -0.257 N -2.455 1.127 -0.650 H -5.567 2.098 -0.587 H -4.123 2.433 -1.549 H -5.024 -0.056 1.182 H -3.498 -1.688 1.526 H -0.713 -3.930 1.120 H 1.216 -2.574 -0.307 H 2.798 -1.352 -1.707 H 5.251 -0.728 -1.536 H 5.816 1.291 -0.063 H 3.984 2.685 0.917 H 1.582 1.958 0.684 H 0.014 1.510 -0.588[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6038 1.8403 -0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 1.0378 -0.2999 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0419 0.0706 0.6175 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1615 -1.0217 0.7468 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8066 -0.9871 0.3985 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8524 -2.0518 0.5032 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3678 -3.2505 0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 -1.7398 -0.0047 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7742 -0.3644 -0.2328 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1592 0.1687 -0.3416 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1141 -0.5059 -1.0746 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4033 -0.1956 -1.0313 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7803 0.9067 -0.1602 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8358 1.7460 0.3990 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4588 1.3152 0.3624 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2214 0.5459 -0.3662 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 0.2630 -0.2572 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4555 1.1269 -0.6503 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.5670 2.0978 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 2.4330 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0237 -0.0558 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -1.6884 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -3.9303 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -2.5743 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 -1.3519 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -0.7283 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8159 1.2911 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 2.6855 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 1.9577 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 1.5098 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.603821 1.840268 -0.857964 0 M V30 2 C -3.752840 1.037780 -0.299908 0 VAL=3 M V30 3 C -4.041905 0.070634 0.617525 0 VAL=3 M V30 4 C -3.161527 -1.021706 0.746823 0 VAL=3 M V30 5 C -1.806634 -0.987110 0.398454 0 VAL=3 M V30 6 C -0.852395 -2.051802 0.503209 0 VAL=3 M V30 7 O -1.367845 -3.250507 0.847326 0 M V30 8 C 0.441424 -1.739767 -0.004717 0 VAL=3 M V30 9 C 0.774198 -0.364425 -0.232845 0 VAL=3 M V30 10 C 2.159233 0.168659 -0.341621 0 VAL=3 M V30 11 C 3.114086 -0.505857 -1.074619 0 VAL=3 M V30 12 C 4.403276 -0.195615 -1.031299 0 VAL=3 M V30 13 C 4.780258 0.906739 -0.160173 0 VAL=3 M V30 14 C 3.835833 1.746025 0.399040 0 VAL=3 M V30 15 C 2.458784 1.315246 0.362368 0 VAL=3 M V30 16 N -0.221441 0.545922 -0.366169 0 M V30 17 C -1.506527 0.263005 -0.257178 0 VAL=3 M V30 18 N -2.455455 1.126946 -0.650250 0 VAL=2 M V30 19 H -5.567028 2.097820 -0.587480 0 M V30 20 H -4.122732 2.433041 -1.548569 0 M V30 21 H -5.023722 -0.055755 1.182417 0 M V30 22 H -3.498219 -1.688398 1.525749 0 M V30 23 H -0.713326 -3.930284 1.119521 0 M V30 24 H 1.216311 -2.574276 -0.307057 0 M V30 25 H 2.797679 -1.351852 -1.707148 0 M V30 26 H 5.251161 -0.728290 -1.535922 0 M V30 27 H 5.815891 1.291137 -0.063444 0 M V30 28 H 3.983668 2.685485 0.917048 0 M V30 29 H 1.581620 1.957744 0.684153 0 M V30 30 H 0.013994 1.509842 -0.588339 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-779.999432	-49.877791
1201d35a71456b1f6f3b5a99ba122df791ca83e0ae1898be117ce19d92e3d8ed	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.537 2.076 -0.491 C -3.685 1.027 -0.406 C -4.196 -0.315 -0.156 C -3.322 -1.258 0.359 C -1.895 -0.999 0.428 C -0.849 -1.992 0.617 O -0.969 -3.325 0.689 C 0.513 -1.619 0.306 C 0.749 -0.205 0.178 C 2.088 0.250 -0.038 C 2.921 -0.724 -0.586 C 4.193 -0.419 -0.971 C 4.720 0.858 -0.778 C 3.944 1.806 -0.081 C 2.635 1.456 0.304 N -0.264 0.638 -0.094 C -1.587 0.305 -0.102 N -2.404 1.316 -0.523 H -5.489 1.980 -0.301 H -4.150 3.002 -0.529 H -5.283 -0.473 -0.039 H -3.653 -2.269 0.418 H -0.108 -3.788 0.690 H 1.306 -2.360 0.575 H 2.515 -1.639 -1.022 H 4.844 -1.034 -1.628 H 5.672 1.170 -1.129 H 4.142 2.865 -0.095 H 2.032 2.167 0.836 H -0.133 1.638 -0.245[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.5370 2.0763 -0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 1.0266 -0.4061 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1957 -0.3147 -0.1559 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3221 -1.2577 0.3586 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8952 -0.9989 0.4275 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8492 -1.9920 0.6167 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9685 -3.3247 0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -1.6195 0.3062 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7487 -0.2048 0.1776 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0880 0.2497 -0.0379 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9208 -0.7240 -0.5857 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1931 -0.4185 -0.9713 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7196 0.8576 -0.7778 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9438 1.8060 -0.0814 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6345 1.4556 0.3044 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2637 0.6377 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 0.3053 -0.1022 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4037 1.3156 -0.5227 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.4889 1.9805 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 3.0019 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 -0.4733 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 -2.2693 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -3.7878 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -2.3595 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -1.6395 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 -1.0341 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 1.1702 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 2.8646 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 2.1672 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 1.6380 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.536961 2.076314 -0.490980 0 M V30 2 C -3.684748 1.026632 -0.406086 0 VAL=3 M V30 3 C -4.195736 -0.314656 -0.155948 0 VAL=3 M V30 4 C -3.322064 -1.257675 0.358589 0 VAL=3 M V30 5 C -1.895200 -0.998914 0.427527 0 VAL=3 M V30 6 C -0.849207 -1.992024 0.616706 0 VAL=3 M V30 7 O -0.968505 -3.324682 0.688793 0 M V30 8 C 0.512608 -1.619467 0.306159 0 VAL=3 M V30 9 C 0.748723 -0.204827 0.177570 0 VAL=3 M V30 10 C 2.088005 0.249723 -0.037900 0 VAL=3 M V30 11 C 2.920844 -0.724005 -0.585739 0 VAL=3 M V30 12 C 4.193074 -0.418512 -0.971346 0 VAL=3 M V30 13 C 4.719558 0.857649 -0.777750 0 VAL=3 M V30 14 C 3.943835 1.805977 -0.081445 0 VAL=3 M V30 15 C 2.634522 1.455603 0.304413 0 VAL=3 M V30 16 N -0.263654 0.637671 -0.093668 0 M V30 17 C -1.586677 0.305273 -0.102157 0 VAL=3 M V30 18 N -2.403708 1.315647 -0.522728 0 VAL=2 M V30 19 H -5.488912 1.980456 -0.300686 0 M V30 20 H -4.149755 3.001936 -0.528913 0 M V30 21 H -5.283327 -0.473281 -0.038723 0 M V30 22 H -3.652568 -2.269262 0.418361 0 M V30 23 H -0.108488 -3.787751 0.689514 0 M V30 24 H 1.306370 -2.359517 0.575360 0 M V30 25 H 2.515100 -1.639465 -1.021830 0 M V30 26 H 4.843687 -1.034127 -1.628008 0 M V30 27 H 5.672224 1.170236 -1.128931 0 M V30 28 H 4.142416 2.864572 -0.094924 0 M V30 29 H 2.032381 2.167166 0.835627 0 M V30 30 H -0.133420 1.638038 -0.244947 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-780.012337	-49.891375
a972067ed6ffc0faf3ea1027d4f16c60f981947522ee907185ad009dbf70a798	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.601 1.978 -0.525 C -3.775 1.009 -0.127 C -4.257 -0.313 0.253 C -3.299 -1.288 0.505 C -1.931 -0.972 0.295 C -0.928 -2.004 0.340 O -1.355 -3.213 0.756 C 0.420 -1.631 0.070 C 0.803 -0.340 -0.174 C 2.185 0.156 -0.385 C 3.221 -0.703 -0.571 C 4.621 -0.370 -0.544 C 4.972 0.942 -0.311 C 3.877 1.874 -0.199 C 2.559 1.471 -0.133 N -0.253 0.623 -0.305 C -1.595 0.374 -0.051 N -2.491 1.326 -0.273 H -5.601 1.932 -0.580 H -4.145 2.770 -1.132 H -5.280 -0.562 0.292 H -3.705 -2.268 0.639 H -0.687 -3.980 0.487 H 1.187 -2.331 0.291 H 3.048 -1.732 -0.749 H 5.360 -1.212 -0.633 H 6.094 1.118 -0.115 H 4.071 2.948 -0.111 H 1.838 2.256 0.032 H -0.092 1.557 -0.786[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6010 1.9778 -0.5251 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 1.0089 -0.1267 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2569 -0.3127 0.2529 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2987 -1.2882 0.5052 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9312 -0.9717 0.2954 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9276 -2.0037 0.3403 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3545 -3.2129 0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -1.6308 0.0698 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8035 -0.3396 -0.1741 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1846 0.1555 -0.3854 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2210 -0.7033 -0.5711 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6215 -0.3699 -0.5443 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9720 0.9421 -0.3110 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8767 1.8737 -0.1991 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5585 1.4714 -0.1326 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2530 0.6230 -0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 0.3742 -0.0506 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4908 1.3259 -0.2734 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.6012 1.9322 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 2.7695 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -0.5617 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 -2.2685 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 -3.9800 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 -2.3314 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -1.7319 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -1.2117 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 1.1182 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 2.9475 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 2.2558 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 1.5574 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.601013 1.977758 -0.525082 0 M V30 2 C -3.774989 1.008908 -0.126685 0 VAL=3 M V30 3 C -4.256921 -0.312654 0.252910 0 VAL=3 M V30 4 C -3.298705 -1.288181 0.505215 0 VAL=3 M V30 5 C -1.931153 -0.971702 0.295439 0 VAL=3 M V30 6 C -0.927629 -2.003702 0.340284 0 VAL=3 M V30 7 O -1.354518 -3.212890 0.756367 0 M V30 8 C 0.419505 -1.630801 0.069794 0 VAL=3 M V30 9 C 0.803486 -0.339596 -0.174089 0 VAL=3 M V30 10 C 2.184587 0.155505 -0.385428 0 VAL=3 M V30 11 C 3.221011 -0.703300 -0.571073 0 VAL=3 M V30 12 C 4.621484 -0.369911 -0.544269 0 VAL=3 M V30 13 C 4.972041 0.942080 -0.311017 0 VAL=3 M V30 14 C 3.876745 1.873742 -0.199147 0 VAL=3 M V30 15 C 2.558532 1.471389 -0.132573 0 VAL=3 M V30 16 N -0.252962 0.622967 -0.304619 0 M V30 17 C -1.595428 0.374235 -0.050570 0 VAL=3 M V30 18 N -2.490828 1.325929 -0.273353 0 VAL=2 M V30 19 H -5.601171 1.932156 -0.579548 0 M V30 20 H -4.145193 2.769511 -1.132028 0 M V30 21 H -5.279973 -0.561682 0.292352 0 M V30 22 H -3.704637 -2.268479 0.638529 0 M V30 23 H -0.687116 -3.979962 0.487114 0 M V30 24 H 1.187125 -2.331429 0.291486 0 M V30 25 H 3.048006 -1.731879 -0.749190 0 M V30 26 H 5.360447 -1.211690 -0.633363 0 M V30 27 H 6.094126 1.118236 -0.114513 0 M V30 28 H 4.070866 2.947544 -0.110579 0 M V30 29 H 1.838394 2.255848 0.032354 0 M V30 30 H -0.091896 1.557428 -0.786448 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-780.028601	-49.90215
15ccbd08eb9a05c8b1ad6fcb2ef1e7b17502b5cebd43f98dab88b7dba9069101	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.506 2.026 -0.427 C -3.676 1.012 -0.210 C -4.198 -0.316 0.056 C -3.308 -1.291 0.316 C -1.916 -1.015 0.237 C -0.929 -1.966 0.438 O -1.325 -3.191 0.744 C 0.415 -1.613 0.274 C 0.767 -0.313 -0.042 C 2.135 0.150 -0.258 C 3.178 -0.767 -0.549 C 4.500 -0.369 -0.671 C 4.822 0.977 -0.499 C 3.821 1.896 -0.193 C 2.506 1.484 -0.096 N -0.209 0.593 -0.203 C -1.542 0.299 -0.102 N -2.389 1.281 -0.314 H -5.514 1.900 -0.307 H -4.136 2.982 -0.481 H -5.270 -0.477 0.076 H -3.638 -2.284 0.585 H -0.608 -3.819 0.866 H 1.154 -2.403 0.487 H 2.919 -1.821 -0.736 H 5.254 -1.105 -0.935 H 5.848 1.292 -0.529 H 4.044 2.931 0.020 H 1.739 2.210 0.159 H 0.028 1.570 -0.402[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.5063 2.0259 -0.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 1.0120 -0.2102 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1984 -0.3156 0.0563 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3077 -1.2908 0.3164 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9155 -1.0149 0.2365 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9291 -1.9664 0.4377 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3254 -3.1912 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -1.6129 0.2745 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7674 -0.3126 -0.0425 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1348 0.1497 -0.2579 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1784 -0.7666 -0.5486 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5000 -0.3686 -0.6711 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8224 0.9765 -0.4985 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8209 1.8963 -0.1926 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5057 1.4839 -0.0956 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2089 0.5926 -0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 0.2989 -0.1017 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3889 1.2806 -0.3142 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.5139 1.9002 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 2.9822 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 -0.4774 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 -2.2841 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -3.8190 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -2.4033 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -1.8210 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -1.1051 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 1.2920 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 2.9311 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 2.2103 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 1.5700 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.506315 2.025911 -0.427039 0 M V30 2 C -3.675873 1.012043 -0.210213 0 VAL=3 M V30 3 C -4.198436 -0.315608 0.056258 0 VAL=3 M V30 4 C -3.307748 -1.290811 0.316357 0 VAL=3 M V30 5 C -1.915520 -1.014877 0.236509 0 VAL=3 M V30 6 C -0.929071 -1.966445 0.437658 0 VAL=3 M V30 7 O -1.325382 -3.191222 0.743823 0 M V30 8 C 0.415169 -1.612868 0.274473 0 VAL=3 M V30 9 C 0.767430 -0.312604 -0.042495 0 VAL=3 M V30 10 C 2.134772 0.149717 -0.257878 0 VAL=3 M V30 11 C 3.178388 -0.766615 -0.548623 0 VAL=3 M V30 12 C 4.499997 -0.368557 -0.671115 0 VAL=3 M V30 13 C 4.822388 0.976519 -0.498546 0 VAL=3 M V30 14 C 3.820936 1.896328 -0.192585 0 VAL=3 M V30 15 C 2.505691 1.483894 -0.095590 0 VAL=3 M V30 16 N -0.208889 0.592587 -0.203060 0 M V30 17 C -1.542470 0.298921 -0.101738 0 VAL=3 M V30 18 N -2.388860 1.280555 -0.314212 0 VAL=2 M V30 19 H -5.513877 1.900181 -0.307388 0 M V30 20 H -4.136438 2.982246 -0.480577 0 M V30 21 H -5.270319 -0.477375 0.075893 0 M V30 22 H -3.637596 -2.284092 0.585271 0 M V30 23 H -0.608341 -3.818996 0.865918 0 M V30 24 H 1.153709 -2.403311 0.487325 0 M V30 25 H 2.919131 -1.821037 -0.736093 0 M V30 26 H 5.254280 -1.105091 -0.935189 0 M V30 27 H 5.847744 1.291977 -0.529344 0 M V30 28 H 4.044356 2.931077 0.020210 0 M V30 29 H 1.738775 2.210267 0.159160 0 M V30 30 H 0.027690 1.570018 -0.402330 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-780.084951	-49.950863
0e69591960b165b726b83916ed98b01b22e5db21e161166e96fa569fe405a7bc	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.459 2.163 -0.183 C -3.661 1.072 -0.132 C -4.234 -0.142 0.336 C -3.361 -1.192 0.508 C -1.978 -1.082 0.093 C -0.991 -2.011 0.420 O -1.349 -3.258 0.779 C 0.382 -1.675 0.234 C 0.796 -0.433 -0.280 C 2.179 0.111 -0.381 C 3.321 -0.760 -0.472 C 4.632 -0.248 -0.465 C 4.767 1.112 -0.247 C 3.718 1.982 -0.173 C 2.381 1.494 -0.193 N -0.187 0.375 -0.607 C -1.543 0.151 -0.365 N -2.302 1.225 -0.455 H -5.430 2.011 -0.292 H -4.005 3.013 -0.477 H -5.290 -0.336 0.553 H -3.690 -2.074 1.007 H -0.559 -3.883 0.796 H 1.070 -2.459 0.673 H 3.039 -1.807 -0.647 H 5.518 -0.949 -0.406 H 5.882 1.421 -0.135 H 3.877 3.054 0.097 H 1.581 2.150 0.037 H 0.024 1.297 -0.907[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.4587 2.1630 -0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 1.0719 -0.1317 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2339 -0.1424 0.3356 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3610 -1.1924 0.5079 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9783 -1.0822 0.0928 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9909 -2.0112 0.4199 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3494 -3.2577 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -1.6747 0.2336 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7963 -0.4327 -0.2802 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1794 0.1107 -0.3811 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3209 -0.7600 -0.4721 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6320 -0.2484 -0.4651 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7671 1.1118 -0.2472 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7177 1.9824 -0.1735 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3815 1.4942 -0.1927 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1867 0.3748 -0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 0.1508 -0.3647 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3022 1.2248 -0.4555 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.4298 2.0109 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0047 3.0132 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 -0.3360 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 -2.0740 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -3.8830 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -2.4595 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -1.8070 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -0.9488 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.4212 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 3.0545 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 2.1501 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 1.2969 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.458715 2.163029 -0.182861 0 M V30 2 C -3.660779 1.071926 -0.131651 0 VAL=3 M V30 3 C -4.233862 -0.142380 0.335559 0 VAL=3 M V30 4 C -3.360952 -1.192385 0.507948 0 VAL=3 M V30 5 C -1.978295 -1.082229 0.092814 0 VAL=3 M V30 6 C -0.990898 -2.011223 0.419921 0 VAL=3 M V30 7 O -1.349436 -3.257696 0.778965 0 M V30 8 C 0.381790 -1.674678 0.233632 0 VAL=3 M V30 9 C 0.796309 -0.432680 -0.280186 0 VAL=3 M V30 10 C 2.179450 0.110729 -0.381148 0 VAL=3 M V30 11 C 3.320865 -0.760029 -0.472072 0 VAL=3 M V30 12 C 4.631958 -0.248368 -0.465145 0 VAL=3 M V30 13 C 4.767070 1.111795 -0.247196 0 VAL=3 M V30 14 C 3.717724 1.982420 -0.173470 0 VAL=3 M V30 15 C 2.381489 1.494248 -0.192678 0 VAL=3 M V30 16 N -0.186729 0.374755 -0.607349 0 M V30 17 C -1.543330 0.150799 -0.364713 0 VAL=3 M V30 18 N -2.302175 1.224777 -0.455463 0 VAL=2 M V30 19 H -5.429824 2.010909 -0.292352 0 M V30 20 H -4.004662 3.013246 -0.477232 0 M V30 21 H -5.289826 -0.336038 0.553193 0 M V30 22 H -3.690080 -2.073996 1.007319 0 M V30 23 H -0.559097 -3.883045 0.795865 0 M V30 24 H 1.070147 -2.459495 0.672604 0 M V30 25 H 3.039265 -1.807018 -0.646989 0 M V30 26 H 5.518425 -0.948818 -0.406325 0 M V30 27 H 5.881887 1.421238 -0.134831 0 M V30 28 H 3.876621 3.054474 0.096764 0 M V30 29 H 1.581436 2.150059 0.037314 0 M V30 30 H 0.023993 1.296904 -0.907097 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-780.042261	-49.915141
5ccd9fea4ba13c9fd29de4b499d3b4089997c03af60c116ca2c3c06493171f99	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.495 2.138 -0.107 C -3.681 1.081 -0.030 C -4.200 -0.235 0.141 C -3.341 -1.288 0.217 C -1.944 -1.052 0.125 C -0.929 -2.038 0.190 O -1.188 -3.328 0.344 C 0.411 -1.660 0.085 C 0.770 -0.331 -0.083 C 2.150 0.128 -0.212 C 3.194 -0.589 0.388 C 4.502 -0.154 0.265 C 4.793 0.993 -0.464 C 3.766 1.708 -1.068 C 2.454 1.285 -0.942 N -0.216 0.591 -0.143 C -1.545 0.295 -0.046 N -2.372 1.328 -0.121 H -4.094 3.052 -0.228 H -5.492 2.043 -0.048 H -5.272 -0.374 0.207 H -3.711 -2.300 0.347 H -2.129 -3.552 0.407 H 1.167 -2.433 0.117 H 2.975 -1.473 0.976 H 5.299 -0.713 0.741 H 5.818 1.328 -0.562 H 3.989 2.599 -1.644 H 1.665 1.836 -1.443 H 0.008 1.574 -0.241[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.4948 2.1382 -0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 1.0812 -0.0299 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2003 -0.2350 0.1406 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3413 -1.2881 0.2169 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9436 -1.0516 0.1247 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9289 -2.0379 0.1904 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1881 -3.3285 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -1.6598 0.0852 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7698 -0.3312 -0.0830 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1503 0.1280 -0.2120 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1938 -0.5892 0.3878 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5021 -0.1539 0.2646 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7925 0.9928 -0.4636 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7661 1.7081 -1.0679 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4541 1.2853 -0.9421 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2159 0.5906 -0.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 0.2945 -0.0462 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3721 1.3277 -0.1207 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.0944 3.0520 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 2.0427 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 -0.3740 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 -2.2996 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 -3.5523 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.4328 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -1.4727 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 -0.7126 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 1.3284 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 2.5986 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 1.8361 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 1.5739 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.494836 2.138248 -0.107288 0 M V30 2 C -3.681080 1.081155 -0.029878 0 VAL=3 M V30 3 C -4.200270 -0.234997 0.140636 0 VAL=3 M V30 4 C -3.341316 -1.288074 0.216903 0 VAL=3 M V30 5 C -1.943560 -1.051581 0.124689 0 VAL=3 M V30 6 C -0.928877 -2.037946 0.190408 0 VAL=3 M V30 7 O -1.188137 -3.328463 0.344464 0 M V30 8 C 0.410894 -1.659806 0.085244 0 VAL=3 M V30 9 C 0.769774 -0.331243 -0.082973 0 VAL=3 M V30 10 C 2.150288 0.128013 -0.212026 0 VAL=3 M V30 11 C 3.193808 -0.589165 0.387811 0 VAL=3 M V30 12 C 4.502123 -0.153921 0.264620 0 VAL=3 M V30 13 C 4.792536 0.992773 -0.463614 0 VAL=3 M V30 14 C 3.766143 1.708123 -1.067947 0 VAL=3 M V30 15 C 2.454061 1.285253 -0.942072 0 VAL=3 M V30 16 N -0.215883 0.590562 -0.142828 0 M V30 17 C -1.544600 0.294539 -0.046218 0 VAL=3 M V30 18 N -2.372140 1.327654 -0.120680 0 VAL=2 M V30 19 H -4.094384 3.051952 -0.227511 0 M V30 20 H -5.491898 2.042745 -0.048030 0 M V30 21 H -5.272083 -0.374019 0.207093 0 M V30 22 H -3.710939 -2.299649 0.347055 0 M V30 23 H -2.129166 -3.552262 0.407272 0 M V30 24 H 1.166696 -2.432809 0.117279 0 M V30 25 H 2.975152 -1.472746 0.975916 0 M V30 26 H 5.299099 -0.712579 0.740934 0 M V30 27 H 5.817995 1.328400 -0.561889 0 M V30 28 H 3.988793 2.598555 -1.644026 0 M V30 29 H 1.664766 1.836115 -1.442643 0 M V30 30 H 0.007503 1.573935 -0.241298 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-780.088281	-49.955049
c0f08bed20c21f827053c68c717da4b701c145d05dbda5eba5d85390bff08872	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.706 1.949 0.180 C -3.707 1.050 0.126 C -4.141 -0.328 -0.152 C -3.241 -1.341 -0.171 C -1.895 -0.989 -0.070 C -0.825 -1.915 0.102 O -1.235 -3.208 0.179 C 0.468 -1.479 0.450 C 0.758 -0.136 0.277 C 2.187 0.422 0.055 C 3.189 -0.359 0.638 C 4.540 -0.206 0.345 C 4.818 0.699 -0.682 C 3.822 1.268 -1.425 C 2.448 1.134 -1.087 N -0.225 0.623 -0.120 C -1.582 0.357 -0.007 N -2.479 1.437 -0.013 H -4.426 2.965 0.254 H -5.668 1.570 0.219 H -5.267 -0.640 -0.117 H -3.484 -2.410 -0.114 H -2.001 -3.595 -0.272 H 1.323 -2.072 0.752 H 2.991 -1.117 1.362 H 5.374 -0.768 0.799 H 5.729 1.059 -0.976 H 4.112 1.762 -2.383 H 1.678 1.556 -1.701 H -0.086 1.647 -0.378[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.7059 1.9487 0.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 1.0504 0.1258 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1412 -0.3276 -0.1517 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2410 -1.3412 -0.1708 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8952 -0.9895 -0.0701 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8250 -1.9149 0.1024 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2351 -3.2084 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -1.4795 0.4498 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7582 -0.1358 0.2769 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1873 0.4216 0.0545 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1892 -0.3594 0.6379 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5399 -0.2062 0.3451 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8181 0.6994 -0.6821 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8220 1.2677 -1.4251 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4483 1.1342 -1.0873 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2247 0.6228 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 0.3573 -0.0072 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4794 1.4367 -0.0125 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.4258 2.9647 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6685 1.5695 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 -0.6404 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -2.4102 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 -3.5951 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 -2.0719 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 -1.1172 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 -0.7682 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 1.0588 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 1.7621 -2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 1.5556 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 1.6474 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.705949 1.948749 0.179611 0 M V30 2 C -3.707031 1.050360 0.125776 0 VAL=3 M V30 3 C -4.141241 -0.327642 -0.151690 0 VAL=3 M V30 4 C -3.240958 -1.341183 -0.170833 0 VAL=3 M V30 5 C -1.895234 -0.989499 -0.070082 0 VAL=3 M V30 6 C -0.824958 -1.914890 0.102398 0 VAL=3 M V30 7 O -1.235088 -3.208352 0.179312 0 M V30 8 C 0.467894 -1.479459 0.449793 0 VAL=3 M V30 9 C 0.758165 -0.135801 0.276870 0 VAL=3 M V30 10 C 2.187272 0.421600 0.054506 0 VAL=3 M V30 11 C 3.189206 -0.359429 0.637903 0 VAL=3 M V30 12 C 4.539873 -0.206217 0.345065 0 VAL=3 M V30 13 C 4.818088 0.699403 -0.682092 0 VAL=3 M V30 14 C 3.821956 1.267710 -1.425056 0 VAL=3 M V30 15 C 2.448343 1.134181 -1.087288 0 VAL=3 M V30 16 N -0.224669 0.622785 -0.120220 0 M V30 17 C -1.581842 0.357257 -0.007174 0 VAL=3 M V30 18 N -2.479355 1.436668 -0.012547 0 VAL=2 M V30 19 H -4.425836 2.964739 0.254439 0 M V30 20 H -5.668489 1.569542 0.219284 0 M V30 21 H -5.267155 -0.640396 -0.116922 0 M V30 22 H -3.484039 -2.410168 -0.114492 0 M V30 23 H -2.001307 -3.595148 -0.272230 0 M V30 24 H 1.322670 -2.071939 0.751889 0 M V30 25 H 2.991255 -1.117232 1.361616 0 M V30 26 H 5.374209 -0.768165 0.799133 0 M V30 27 H 5.728992 1.058779 -0.976302 0 M V30 28 H 4.111816 1.762134 -2.383371 0 M V30 29 H 1.678057 1.555650 -1.700826 0 M V30 30 H -0.086102 1.647438 -0.378488 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-779.992902	-49.874364
ec109501b49cf3b3f1910b6669abfc86e1e47f1a55cebfe0723158a64a9cef8a	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.631 2.142 -0.122 C -3.817 1.087 0.078 C -4.364 -0.256 0.378 C -3.440 -1.247 0.262 C -2.003 -1.024 0.036 C -0.970 -1.930 0.277 O -1.099 -3.243 0.708 C 0.358 -1.568 -0.117 C 0.757 -0.285 -0.482 C 2.271 -0.033 -0.480 C 3.336 -0.750 0.090 C 4.611 -0.231 0.302 C 4.927 1.030 -0.131 C 3.907 1.825 -0.696 C 2.629 1.348 -0.877 N -0.287 0.535 -0.499 C -1.594 0.241 -0.281 N -2.489 1.209 -0.091 H -4.207 3.020 -0.316 H -5.539 2.047 0.258 H -5.278 -0.237 0.851 H -3.683 -2.266 0.506 H -1.935 -3.670 0.667 H 1.245 -2.188 0.014 H 3.153 -1.763 0.217 H 5.289 -0.934 0.810 H 5.938 1.521 0.019 H 4.251 2.799 -1.001 H 1.875 2.017 -1.412 H -0.293 1.502 -0.546[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6309 2.1419 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 1.0873 0.0783 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3643 -0.2557 0.3784 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4404 -1.2474 0.2620 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0032 -1.0240 0.0361 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9703 -1.9303 0.2765 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0989 -3.2429 0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5682 -0.1174 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7573 -0.2852 -0.4818 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2714 -0.0329 -0.4802 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3363 -0.7499 0.0905 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6112 -0.2311 0.3025 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9272 1.0302 -0.1311 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9075 1.8248 -0.6962 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6288 1.3484 -0.8772 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2871 0.5350 -0.4987 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 0.2405 -0.2814 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4887 1.2088 -0.0909 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.2071 3.0202 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 2.0467 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 -0.2370 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 -2.2662 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 -3.6700 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -2.1876 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 -1.7633 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -0.9340 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 1.5208 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 2.7988 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 2.0173 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 1.5020 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.630918 2.141851 -0.122112 0 M V30 2 C -3.816677 1.087304 0.078288 0 VAL=3 M V30 3 C -4.364286 -0.255749 0.378422 0 VAL=3 M V30 4 C -3.440360 -1.247352 0.261997 0 VAL=3 M V30 5 C -2.003235 -1.024041 0.036071 0 VAL=3 M V30 6 C -0.970316 -1.930294 0.276538 0 VAL=3 M V30 7 O -1.098927 -3.242855 0.707512 0 M V30 8 C 0.358162 -1.568216 -0.117351 0 VAL=3 M V30 9 C 0.757293 -0.285178 -0.481794 0 VAL=3 M V30 10 C 2.271444 -0.032906 -0.480169 0 VAL=3 M V30 11 C 3.336290 -0.749886 0.090471 0 VAL=3 M V30 12 C 4.611200 -0.231115 0.302499 0 VAL=3 M V30 13 C 4.927173 1.030153 -0.131063 0 VAL=3 M V30 14 C 3.907488 1.824845 -0.696232 0 VAL=3 M V30 15 C 2.628834 1.348413 -0.877190 0 VAL=3 M V30 16 N -0.287129 0.534965 -0.498658 0 M V30 17 C -1.594049 0.240524 -0.281358 0 VAL=3 M V30 18 N -2.488716 1.208802 -0.090948 0 VAL=2 M V30 19 H -4.207095 3.020204 -0.315976 0 M V30 20 H -5.538824 2.046687 0.257735 0 M V30 21 H -5.277991 -0.236963 0.850615 0 M V30 22 H -3.682745 -2.266224 0.505537 0 M V30 23 H -1.934949 -3.669979 0.666737 0 M V30 24 H 1.244546 -2.187565 0.014463 0 M V30 25 H 3.152609 -1.763317 0.216541 0 M V30 26 H 5.289057 -0.933995 0.810100 0 M V30 27 H 5.938359 1.520770 0.018631 0 M V30 28 H 4.250729 2.798755 -1.001103 0 M V30 29 H 1.875370 2.017266 -1.412075 0 M V30 30 H -0.293415 1.502039 -0.546091 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-779.981592	-49.86404
b1307c7cd2bd87203800c42ac71c3c2c24c97db0f4fb444bbfc015119610fe27	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.682 1.944 0.189 C -3.795 0.985 0.152 C -4.110 -0.397 0.247 C -3.118 -1.325 0.195 C -1.803 -1.002 -0.118 C -0.890 -1.954 0.089 O -1.140 -3.255 0.440 C 0.422 -1.479 0.101 C 0.709 -0.120 -0.259 C 2.060 0.365 -0.217 C 2.918 -0.403 0.643 C 4.231 -0.361 0.436 C 4.869 0.711 -0.316 C 4.153 1.470 -1.161 C 2.703 1.286 -1.067 N -0.285 0.754 -0.505 C -1.587 0.412 -0.269 N -2.518 1.348 -0.160 H -4.346 2.817 0.339 H -5.643 1.693 0.598 H -5.013 -0.775 0.722 H -3.373 -2.386 0.267 H -2.099 -3.386 0.540 H 1.246 -2.185 0.283 H 2.427 -1.101 1.223 H 4.911 -1.111 0.870 H 5.964 0.613 -0.621 H 4.494 2.193 -1.887 H 2.226 1.893 -1.877 H -0.050 1.756 -0.572[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6821 1.9445 0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 0.9853 0.1517 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1097 -0.3972 0.2466 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1183 -1.3246 0.1949 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8026 -1.0025 -0.1179 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8903 -1.9538 0.0888 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1398 -3.2546 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -1.4793 0.1011 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7086 -0.1203 -0.2591 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0601 0.3653 -0.2170 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9181 -0.4028 0.6430 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2307 -0.3606 0.4365 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8687 0.7115 -0.3157 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1533 1.4695 -1.1611 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7026 1.2857 -1.0666 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2846 0.7538 -0.5054 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 0.4120 -0.2689 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5180 1.3480 -0.1600 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.3460 2.8166 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6432 1.6928 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 -0.7754 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 -2.3862 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -3.3862 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -2.1848 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -1.1014 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -1.1112 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.6134 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 2.1935 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 1.8927 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 1.7558 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.682094 1.944481 0.189324 0 M V30 2 C -3.795278 0.985300 0.151670 0 VAL=3 M V30 3 C -4.109703 -0.397173 0.246627 0 VAL=3 M V30 4 C -3.118302 -1.324627 0.194853 0 VAL=3 M V30 5 C -1.802604 -1.002485 -0.117878 0 VAL=3 M V30 6 C -0.890327 -1.953813 0.088765 0 VAL=3 M V30 7 O -1.139838 -3.254604 0.439789 0 M V30 8 C 0.421984 -1.479264 0.101093 0 VAL=3 M V30 9 C 0.708579 -0.120280 -0.259102 0 VAL=3 M V30 10 C 2.060051 0.365297 -0.216965 0 VAL=3 M V30 11 C 2.918068 -0.402792 0.643031 0 VAL=3 M V30 12 C 4.230668 -0.360647 0.436494 0 VAL=3 M V30 13 C 4.868686 0.711458 -0.315680 0 VAL=3 M V30 14 C 4.153323 1.469523 -1.161112 0 VAL=3 M V30 15 C 2.702563 1.285707 -1.066626 0 VAL=3 M V30 16 N -0.284615 0.753800 -0.505437 0 M V30 17 C -1.587306 0.412026 -0.268930 0 VAL=3 M V30 18 N -2.517987 1.347977 -0.160034 0 VAL=2 M V30 19 H -4.345960 2.816556 0.338706 0 M V30 20 H -5.643167 1.692797 0.597737 0 M V30 21 H -5.013182 -0.775428 0.722417 0 M V30 22 H -3.373088 -2.386194 0.266971 0 M V30 23 H -2.098572 -3.386170 0.540469 0 M V30 24 H 1.246179 -2.184837 0.282559 0 M V30 25 H 2.427308 -1.101427 1.222620 0 M V30 26 H 4.910565 -1.111181 0.869815 0 M V30 27 H 5.964447 0.613428 -0.620965 0 M V30 28 H 4.493512 2.193495 -1.887375 0 M V30 29 H 2.225503 1.892664 -1.877276 0 M V30 30 H -0.050080 1.755782 -0.571677 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-779.99196	-49.871539
4609d9e4ad9b9939a0ffe38f7b33072c1b4f318dba4991ce8bd2495dfa775e62	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.467 2.149 -0.131 C -3.630 1.106 0.002 C -4.144 -0.168 0.260 C -3.376 -1.263 0.248 C -1.930 -1.062 0.101 C -0.921 -2.074 0.163 O -1.324 -3.350 0.301 C 0.443 -1.745 0.069 C 0.791 -0.409 -0.135 C 2.166 0.121 -0.213 C 3.206 -0.565 0.438 C 4.520 -0.054 0.338 C 4.762 1.118 -0.424 C 3.720 1.724 -1.073 C 2.402 1.239 -1.001 N -0.190 0.500 -0.213 C -1.521 0.287 -0.021 N -2.331 1.343 -0.098 H -4.088 3.039 -0.545 H -5.440 2.037 -0.074 H -5.230 -0.307 0.342 H -3.770 -2.303 0.300 H -2.299 -3.522 0.279 H 1.178 -2.523 0.042 H 3.026 -1.503 0.974 H 5.332 -0.543 0.924 H 5.765 1.479 -0.512 H 3.906 2.591 -1.725 H 1.578 1.564 -1.657 H 0.060 1.474 -0.253[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.4671 2.1485 -0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 1.1061 0.0021 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1439 -0.1679 0.2596 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3761 -1.2631 0.2477 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9297 -1.0618 0.1014 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9212 -2.0736 0.1627 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3239 -3.3499 0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -1.7447 0.0688 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7907 -0.4094 -0.1352 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1656 0.1209 -0.2128 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2061 -0.5649 0.4385 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5205 -0.0538 0.3377 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7623 1.1181 -0.4239 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7196 1.7245 -1.0726 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4018 1.2393 -1.0014 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1905 0.4996 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 0.2865 -0.0214 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3314 1.3434 -0.0984 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.0884 3.0386 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4397 2.0373 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2299 -0.3070 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -2.3034 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 -3.5224 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -2.5227 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -1.5029 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -0.5426 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 1.4788 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 2.5909 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 1.5644 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 1.4740 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.467122 2.148517 -0.130505 0 M V30 2 C -3.629638 1.106105 0.002108 0 VAL=3 M V30 3 C -4.143861 -0.167933 0.259613 0 VAL=3 M V30 4 C -3.376088 -1.263107 0.247721 0 VAL=3 M V30 5 C -1.929672 -1.061834 0.101409 0 VAL=3 M V30 6 C -0.921213 -2.073643 0.162656 0 VAL=3 M V30 7 O -1.323889 -3.349921 0.300827 0 M V30 8 C 0.443060 -1.744692 0.068839 0 VAL=3 M V30 9 C 0.790731 -0.409443 -0.135205 0 VAL=3 M V30 10 C 2.165643 0.120938 -0.212803 0 VAL=3 M V30 11 C 3.206110 -0.564884 0.438463 0 VAL=3 M V30 12 C 4.520483 -0.053764 0.337730 0 VAL=3 M V30 13 C 4.762279 1.118122 -0.423944 0 VAL=3 M V30 14 C 3.719580 1.724466 -1.072618 0 VAL=3 M V30 15 C 2.401846 1.239276 -1.001430 0 VAL=3 M V30 16 N -0.190461 0.499626 -0.212650 0 M V30 17 C -1.520864 0.286545 -0.021422 0 VAL=3 M V30 18 N -2.331408 1.343432 -0.098362 0 VAL=2 M V30 19 H -4.088400 3.038571 -0.545136 0 M V30 20 H -5.439657 2.037333 -0.074045 0 M V30 21 H -5.229909 -0.306956 0.341896 0 M V30 22 H -3.770201 -2.303384 0.300381 0 M V30 23 H -2.299339 -3.522403 0.278623 0 M V30 24 H 1.178255 -2.522670 0.042337 0 M V30 25 H 3.025627 -1.502855 0.973645 0 M V30 26 H 5.331768 -0.542633 0.924064 0 M V30 27 H 5.764875 1.478808 -0.511977 0 M V30 28 H 3.906124 2.590883 -1.724672 0 M V30 29 H 1.578447 1.564362 -1.657020 0 M V30 30 H 0.060099 1.474008 -0.253385 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-780.065229	-49.935412
98b76d360917ebdbf00fa6fa46bef17a39a1dd3dfa8eeddf556b0e9c93592fe9	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.496 2.110 -0.126 C -3.661 1.085 -0.040 C -4.209 -0.218 0.109 C -3.366 -1.261 0.217 C -1.964 -1.063 0.149 C -0.972 -2.050 0.228 O -1.231 -3.340 0.489 C 0.370 -1.672 0.100 C 0.785 -0.360 -0.137 C 2.166 0.128 -0.275 C 3.228 -0.673 0.201 C 4.542 -0.200 0.178 C 4.823 1.063 -0.411 C 3.783 1.822 -0.915 C 2.474 1.344 -0.890 N -0.210 0.550 -0.178 C -1.540 0.285 -0.059 N -2.368 1.321 -0.129 H -4.181 3.051 -0.362 H -5.516 2.007 -0.215 H -5.306 -0.297 0.189 H -3.812 -2.243 0.318 H -2.179 -3.576 0.595 H 1.132 -2.462 0.117 H 3.033 -1.622 0.693 H 5.344 -0.870 0.550 H 5.838 1.479 -0.454 H 3.978 2.808 -1.348 H 1.669 1.951 -1.321 H 0.049 1.540 -0.234[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.4957 2.1097 -0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6614 1.0853 -0.0400 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2091 -0.2177 0.1091 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3658 -1.2614 0.2173 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9639 -1.0632 0.1486 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9716 -2.0497 0.2280 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2306 -3.3404 0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -1.6718 0.1001 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7855 -0.3598 -0.1374 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1664 0.1280 -0.2751 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2281 -0.6732 0.2011 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5420 -0.1996 0.1777 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8227 1.0629 -0.4108 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7835 1.8224 -0.9147 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4736 1.3445 -0.8897 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2098 0.5502 -0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 0.2851 -0.0592 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3676 1.3214 -0.1292 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.1812 3.0509 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5163 2.0074 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 -0.2972 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -2.2433 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 -3.5757 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 -2.4622 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -1.6216 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 -0.8696 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 1.4793 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 2.8081 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 1.9507 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 1.5399 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.495670 2.109704 -0.125763 0 M V30 2 C -3.661377 1.085288 -0.040036 0 VAL=3 M V30 3 C -4.209147 -0.217704 0.109066 0 VAL=3 M V30 4 C -3.365816 -1.261403 0.217274 0 VAL=3 M V30 5 C -1.963891 -1.063185 0.148587 0 VAL=3 M V30 6 C -0.971647 -2.049728 0.228048 0 VAL=3 M V30 7 O -1.230550 -3.340399 0.488629 0 M V30 8 C 0.370035 -1.671794 0.100053 0 VAL=3 M V30 9 C 0.785464 -0.359799 -0.137433 0 VAL=3 M V30 10 C 2.166450 0.127997 -0.275072 0 VAL=3 M V30 11 C 3.228108 -0.673202 0.201145 0 VAL=3 M V30 12 C 4.541982 -0.199595 0.177718 0 VAL=3 M V30 13 C 4.822701 1.062916 -0.410782 0 VAL=3 M V30 14 C 3.783483 1.822384 -0.914732 0 VAL=3 M V30 15 C 2.473593 1.344470 -0.889733 0 VAL=3 M V30 16 N -0.209841 0.550171 -0.178272 0 M V30 17 C -1.540243 0.285100 -0.059193 0 VAL=3 M V30 18 N -2.367634 1.321368 -0.129234 0 VAL=2 M V30 19 H -4.181175 3.050892 -0.361673 0 M V30 20 H -5.516339 2.007392 -0.214834 0 M V30 21 H -5.306173 -0.297233 0.188682 0 M V30 22 H -3.811516 -2.243326 0.318076 0 M V30 23 H -2.179459 -3.575725 0.594722 0 M V30 24 H 1.131685 -2.462242 0.116765 0 M V30 25 H 3.032670 -1.621597 0.692821 0 M V30 26 H 5.344119 -0.869633 0.550473 0 M V30 27 H 5.838128 1.479263 -0.454130 0 M V30 28 H 3.977709 2.808066 -1.347579 0 M V30 29 H 1.668904 1.950663 -1.320524 0 M V30 30 H 0.048978 1.539855 -0.234085 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-780.076585	-49.945306
510954f10d4b25c797e4e04830305877190c78c7f6f45dfef4b6b6c43281d2ee	[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12	[XYZ] 30 H12 C14 N3 O1 N -4.621 1.989 -0.210 C -3.790 0.976 -0.125 C -4.219 -0.318 -0.049 C -3.335 -1.384 0.005 C -1.941 -1.011 0.120 C -0.900 -1.932 0.295 O -1.166 -3.208 0.423 C 0.409 -1.478 0.297 C 0.748 -0.159 0.064 C 2.160 0.165 -0.133 C 3.303 -0.696 0.204 C 4.650 -0.388 -0.026 C 4.890 0.782 -0.706 C 3.851 1.706 -0.968 C 2.478 1.391 -0.731 N -0.262 0.753 0.108 C -1.595 0.379 0.058 N -2.509 1.354 -0.046 H -4.306 2.965 -0.197 H -5.676 1.855 -0.491 H -5.250 -0.613 -0.127 H -3.674 -2.458 -0.170 H -2.110 -3.517 0.486 H 1.190 -2.263 0.283 H 3.152 -1.692 0.674 H 5.484 -1.110 0.148 H 5.962 0.906 -1.047 H 4.043 2.573 -1.532 H 1.623 2.108 -0.849 H 0.021 1.718 0.214[\XYZ]	[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6212 1.9888 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 0.9760 -0.1248 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2186 -0.3176 -0.0495 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3349 -1.3839 0.0048 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9407 -1.0115 0.1200 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9003 -1.9315 0.2946 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1662 -3.2084 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -1.4785 0.2971 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7477 -0.1594 0.0640 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1599 0.1651 -0.1327 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3033 -0.6964 0.2037 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6504 -0.3881 -0.0257 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8901 0.7819 -0.7060 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8507 1.7057 -0.9678 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4782 1.3906 -0.7309 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2616 0.7529 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 0.3790 0.0583 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5085 1.3536 -0.0459 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.3063 2.9651 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6758 1.8549 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 -0.6134 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 -2.4578 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 -3.5168 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 -2.2626 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -1.6925 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 -1.1099 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 0.9060 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 2.5733 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 2.1084 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 1.7180 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.621221 1.988843 -0.209978 0 M V30 2 C -3.789591 0.976041 -0.124767 0 VAL=3 M V30 3 C -4.218643 -0.317619 -0.049497 0 VAL=3 M V30 4 C -3.334860 -1.383861 0.004834 0 VAL=3 M V30 5 C -1.940717 -1.011458 0.120045 0 VAL=3 M V30 6 C -0.900325 -1.931547 0.294613 0 VAL=3 M V30 7 O -1.166168 -3.208439 0.422975 0 M V30 8 C 0.409415 -1.478467 0.297080 0 VAL=3 M V30 9 C 0.747651 -0.159435 0.063963 0 VAL=3 M V30 10 C 2.159866 0.165054 -0.132728 0 VAL=3 M V30 11 C 3.303271 -0.696376 0.203687 0 VAL=3 M V30 12 C 4.650401 -0.388106 -0.025738 0 VAL=3 M V30 13 C 4.890125 0.781899 -0.706048 0 VAL=3 M V30 14 C 3.850709 1.705682 -0.967836 0 VAL=3 M V30 15 C 2.478250 1.390645 -0.730894 0 VAL=3 M V30 16 N -0.261619 0.752896 0.107850 0 M V30 17 C -1.595142 0.378984 0.058281 0 VAL=3 M V30 18 N -2.508503 1.353632 -0.045879 0 VAL=2 M V30 19 H -4.306290 2.965118 -0.196636 0 M V30 20 H -5.675766 1.854895 -0.490734 0 M V30 21 H -5.250068 -0.613406 -0.127103 0 M V30 22 H -3.673851 -2.457821 -0.169599 0 M V30 23 H -2.109886 -3.516778 0.485681 0 M V30 24 H 1.190465 -2.262639 0.282565 0 M V30 25 H 3.152386 -1.692471 0.674382 0 M V30 26 H 5.484087 -1.109934 0.148308 0 M V30 27 H 5.961551 0.906015 -1.046900 0 M V30 28 H 4.042662 2.573261 -1.531697 0 M V30 29 H 1.623235 2.108414 -0.849072 0 M V30 30 H 0.021294 1.717954 0.213887 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]	1	-780.026821	-49.905178
cd5670823055a1060c4d1fa25768d321b8a522c3f3a3f27751aa89b0278c7cbe	[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.078 0.889 -0.344 C -3.915 -0.135 0.779 C -2.474 -0.161 1.293 N -1.542 -0.453 0.190 C -1.487 -1.895 -0.097 C -0.570 -2.106 -1.300 O 0.727 -1.614 -1.034 C 0.720 -0.237 -0.700 C 2.129 0.209 -0.384 C 3.087 -0.704 0.044 C 4.365 -0.268 0.366 C 4.699 1.074 0.274 C 3.737 1.988 -0.150 O 4.088 3.300 -0.233 C 2.454 1.560 -0.479 C -0.184 0.001 0.522 H -3.375 0.671 -1.149 H -5.092 0.858 -0.744 H -3.879 1.896 0.025 H -4.579 0.116 1.612 H -4.202 -1.126 0.414 H -2.369 -0.899 2.103 H -2.219 0.826 1.692 H -2.492 -2.250 -0.339 H -1.108 -2.454 0.772 H -0.463 -3.174 -1.514 H -0.997 -1.602 -2.183 H 0.317 0.347 -1.549 H 2.833 -1.754 0.116 H 5.110 -0.984 0.695 H 5.692 1.425 0.524 H 3.351 3.840 -0.548 H 1.716 2.283 -0.812 H -0.214 1.070 0.745 H 0.216 -0.539 1.393[\XYZ]	[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.0781 0.8892 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -0.1346 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -0.1613 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -0.4534 0.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -1.8950 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -2.1060 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -1.6139 -1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 -0.2369 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 0.2091 -0.3845 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0867 -0.7038 0.0435 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3651 -0.2676 0.3661 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6986 1.0738 0.2742 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7369 1.9883 -0.1504 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0878 3.2998 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 1.5598 -0.4788 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1841 0.0010 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 0.6713 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0917 0.8581 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 1.8965 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 0.1163 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 -1.1259 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -0.8991 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 0.8255 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -2.2497 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -2.4537 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -3.1744 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -1.6018 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 0.3467 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 -1.7543 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -0.9835 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 1.4254 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 3.8397 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 2.2828 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 1.0704 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -0.5389 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.078083 0.889160 -0.343995 0 M V30 2 C -3.915111 -0.134578 0.778542 0 M V30 3 C -2.474439 -0.161288 1.293216 0 M V30 4 N -1.541732 -0.453359 0.190074 0 M V30 5 C -1.487500 -1.895030 -0.097145 0 M V30 6 C -0.570174 -2.105984 -1.299638 0 M V30 7 O 0.727301 -1.613929 -1.033615 0 M V30 8 C 0.719874 -0.236915 -0.699629 0 M V30 9 C 2.128535 0.209074 -0.384465 0 VAL=3 M V30 10 C 3.086710 -0.703760 0.043528 0 VAL=3 M V30 11 C 4.365053 -0.267598 0.366124 0 VAL=3 M V30 12 C 4.698633 1.073847 0.274248 0 VAL=3 M V30 13 C 3.736870 1.988288 -0.150366 0 VAL=3 M V30 14 O 4.087790 3.299763 -0.232785 0 M V30 15 C 2.453824 1.559797 -0.478810 0 VAL=3 M V30 16 C -0.184067 0.001025 0.522100 0 M V30 17 H -3.374632 0.671304 -1.148926 0 M V30 18 H -5.091736 0.858137 -0.743615 0 M V30 19 H -3.878613 1.896484 0.024851 0 M V30 20 H -4.579157 0.116288 1.611688 0 M V30 21 H -4.201756 -1.125875 0.414176 0 M V30 22 H -2.369088 -0.899131 2.102541 0 M V30 23 H -2.219257 0.825549 1.692023 0 M V30 24 H -2.491687 -2.249666 -0.338794 0 M V30 25 H -1.108213 -2.453745 0.772073 0 M V30 26 H -0.463367 -3.174356 -1.514427 0 M V30 27 H -0.996706 -1.601813 -2.182990 0 M V30 28 H 0.317261 0.346664 -1.548626 0 M V30 29 H 2.833451 -1.754273 0.115778 0 M V30 30 H 5.110155 -0.983529 0.695314 0 M V30 31 H 5.691999 1.425380 0.523921 0 M V30 32 H 3.350915 3.839696 -0.548116 0 M V30 33 H 1.715634 2.282803 -0.812442 0 M V30 34 H -0.214440 1.070432 0.744697 0 M V30 35 H 0.215752 -0.538863 1.393489 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-712.084108	-50.333463
ed7046e1dc29b08b049cbf9ced4609b43ca16fde9bfcfc21d10272ea793773f1	[H].[H].[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])C([H])([H])N(C([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.282 0.804 -0.472 C -3.971 -0.305 0.593 C -2.579 -0.100 1.189 N -1.562 -0.413 0.295 C -1.720 -1.699 -0.394 C -0.547 -1.950 -1.325 O 0.746 -1.560 -0.924 C 0.693 -0.267 -0.374 C 2.188 0.140 -0.078 C 3.245 -0.658 0.328 C 4.603 -0.272 0.110 C 4.878 1.075 -0.179 C 3.824 1.997 -0.251 O 4.024 3.383 -0.251 C 2.530 1.420 -0.386 C -0.163 -0.177 0.924 H -4.884 0.390 -1.366 H -4.887 1.514 0.072 H -3.393 1.308 -0.814 H -4.613 -0.106 1.424 H -4.235 -1.251 0.155 H -2.434 -0.892 2.084 H -2.427 0.921 1.571 H -2.597 -1.701 -1.028 H -2.058 -2.477 0.307 H -0.579 -3.008 -1.610 H -0.779 -1.313 -2.308 H 0.268 0.415 -1.094 H 3.051 -1.693 0.601 H 5.347 -1.052 0.293 H 5.941 1.258 -0.287 H 3.139 3.753 -0.311 H 1.690 2.077 -0.599 H -0.014 0.910 1.094 H 0.132 -0.763 1.819[\XYZ]	[V2000] ChemNLP 3D 35 34 0 0 0 0 0 0 0 0999 V2000 -4.2821 0.8039 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 -0.3052 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -0.1001 1.1888 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5624 -0.4126 0.2955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -1.6986 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 -1.9502 -1.3253 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7458 -1.5596 -0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -0.2673 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 0.1401 -0.0779 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2448 -0.6576 0.3279 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6026 -0.2723 0.1095 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8778 1.0747 -0.1789 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8243 1.9969 -0.2512 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0238 3.3828 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 1.4197 -0.3860 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1630 -0.1765 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 0.3898 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 1.5136 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 1.3085 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 -0.1060 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 -1.2514 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -0.8919 2.0840 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.4274 0.9211 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 -1.7014 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -2.4766 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 -3.0080 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -1.3129 -2.3083 H 0 0 0 0 0 15 0 0 0 0 0 0 0.2682 0.4153 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 -1.6931 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -1.0524 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 1.2581 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 3.7527 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 2.0770 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.9101 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 -0.7628 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.282141 0.803949 -0.472438 0 M V30 2 C -3.971228 -0.305175 0.593377 0 M V30 3 C -2.579118 -0.100146 1.188755 0 VAL=3 M V30 4 N -1.562394 -0.412594 0.295481 0 M V30 5 C -1.720113 -1.698623 -0.393684 0 M V30 6 C -0.547457 -1.950202 -1.325297 0 VAL=3 M V30 7 O 0.745801 -1.559574 -0.923827 0 M V30 8 C 0.693284 -0.267293 -0.374310 0 M V30 9 C 2.187624 0.140077 -0.077867 0 VAL=3 M V30 10 C 3.244800 -0.657551 0.327936 0 VAL=3 M V30 11 C 4.602612 -0.272329 0.109536 0 VAL=3 M V30 12 C 4.877757 1.074672 -0.178925 0 VAL=3 M V30 13 C 3.824339 1.996929 -0.251196 0 VAL=3 M V30 14 O 4.023778 3.382771 -0.251081 0 M V30 15 C 2.530094 1.419711 -0.385950 0 VAL=3 M V30 16 C -0.163021 -0.176523 0.923851 0 M V30 17 H -4.884446 0.389757 -1.366401 0 M V30 18 H -4.887223 1.513629 0.072057 0 M V30 19 H -3.392787 1.308466 -0.813713 0 M V30 20 H -4.613019 -0.105972 1.423934 0 M V30 21 H -4.234957 -1.251389 0.155336 0 M V30 22 H -2.434132 -0.891869 2.084009 0 VAL=-1 M V30 23 H -2.427362 0.921071 1.571161 0 M V30 24 H -2.597258 -1.701377 -1.027741 0 M V30 25 H -2.058296 -2.476617 0.307395 0 M V30 26 H -0.579255 -3.007988 -1.610110 0 M V30 27 H -0.779346 -1.312946 -2.308325 0 VAL=-1 M V30 28 H 0.268237 0.415318 -1.093578 0 M V30 29 H 3.051209 -1.693078 0.601046 0 M V30 30 H 5.347027 -1.052358 0.292854 0 M V30 31 H 5.941267 1.258103 -0.287046 0 M V30 32 H 3.138816 3.752655 -0.311463 0 M V30 33 H 1.690159 2.076985 -0.599454 0 M V30 34 H -0.014311 0.910058 1.094219 0 M V30 35 H 0.132230 -0.762842 1.818653 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 23 M V30 10 1 4 5 M V30 11 1 4 16 M V30 12 1 5 6 M V30 13 1 5 24 M V30 14 1 5 25 M V30 15 1 6 7 M V30 16 1 6 26 M V30 17 1 7 8 M V30 18 1 8 9 M V30 19 1 8 16 M V30 20 1 8 28 M V30 21 1 9 10 M V30 22 1 9 15 M V30 23 1 10 11 M V30 24 1 10 29 M V30 25 1 11 12 M V30 26 1 11 30 M V30 27 1 12 13 M V30 28 1 12 31 M V30 29 1 13 14 M V30 30 1 13 15 M V30 31 1 14 32 M V30 32 1 15 33 M V30 33 1 16 34 M V30 34 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-711.995585	-50.251287
981e81fbab3e1e3a5854a421e8f7f6f6d1f25cb8949cdd959c6539adbabb5391	[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -3.575 1.479 -0.014 C -3.422 0.410 1.083 C -1.966 -0.140 1.473 N -0.920 -0.793 0.527 C -1.400 -2.097 -0.139 C -0.436 -2.461 -1.332 O 0.808 -1.769 -1.287 C 0.770 -0.372 -1.217 C 1.959 0.096 -0.502 C 2.878 -0.758 0.118 C 4.023 -0.211 0.595 C 4.196 1.138 0.768 C 3.365 1.960 0.034 O 3.675 3.331 -0.060 C 2.207 1.459 -0.564 C -0.511 0.096 -0.564 H -3.902 0.961 -0.941 H -4.343 2.109 0.420 H -2.646 2.038 -0.181 H -3.573 0.871 1.979 H -4.031 -0.443 0.796 H -2.157 -0.775 2.357 H -1.399 0.761 1.634 H -2.356 -1.913 -0.563 H -1.244 -2.828 0.648 H -0.177 -3.517 -1.377 H -0.944 -2.242 -2.313 H 0.805 0.049 -2.311 H 2.717 -1.825 -0.074 H 4.617 -0.891 1.134 H 5.145 1.446 1.243 H 3.155 3.569 -0.757 H 1.600 2.159 -1.266 H -1.241 0.036 -1.374 H -0.465 1.103 -0.219[\XYZ]	[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -3.5751 1.4792 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 0.4095 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -0.1397 1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -0.7927 0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -2.0967 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -2.4610 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -1.7689 -1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.3722 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 0.0956 -0.5023 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8781 -0.7582 0.1179 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0226 -0.2106 0.5946 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1958 1.1383 0.7676 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3645 1.9601 0.0340 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6745 3.3307 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 1.4593 -0.5637 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5108 0.0957 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 0.9610 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 2.1091 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 2.0378 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 0.8712 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -0.4430 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 -0.7753 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 0.7611 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -1.9128 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 -2.8279 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -3.5173 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 -2.2417 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 0.0488 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 -1.8247 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -0.8913 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 1.4460 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 3.5693 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 2.1594 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 0.0355 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 1.1030 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.575144 1.479182 -0.013515 0 M V30 2 C -3.422121 0.409531 1.083101 0 M V30 3 C -1.966038 -0.139705 1.473212 0 M V30 4 N -0.919756 -0.792702 0.527232 0 M V30 5 C -1.400432 -2.096732 -0.138891 0 M V30 6 C -0.436019 -2.460991 -1.331695 0 M V30 7 O 0.808382 -1.768885 -1.286543 0 M V30 8 C 0.769868 -0.372212 -1.216512 0 M V30 9 C 1.959181 0.095553 -0.502294 0 VAL=3 M V30 10 C 2.878130 -0.758154 0.117905 0 VAL=3 M V30 11 C 4.022567 -0.210614 0.594620 0 VAL=3 M V30 12 C 4.195754 1.138334 0.767551 0 VAL=3 M V30 13 C 3.364525 1.960136 0.034035 0 VAL=3 M V30 14 O 3.674501 3.330685 -0.059858 0 M V30 15 C 2.207387 1.459295 -0.563714 0 VAL=3 M V30 16 C -0.510763 0.095748 -0.563938 0 M V30 17 H -3.901670 0.961031 -0.941094 0 M V30 18 H -4.342734 2.109065 0.419906 0 M V30 19 H -2.646137 2.037807 -0.181171 0 M V30 20 H -3.573002 0.871218 1.978606 0 M V30 21 H -4.030978 -0.442971 0.795795 0 M V30 22 H -2.157231 -0.775277 2.357457 0 M V30 23 H -1.399113 0.761053 1.634231 0 M V30 24 H -2.355550 -1.912789 -0.562908 0 M V30 25 H -1.243937 -2.827930 0.648084 0 M V30 26 H -0.176775 -3.517309 -1.376693 0 M V30 27 H -0.943860 -2.241740 -2.312962 0 M V30 28 H 0.805478 0.048770 -2.310758 0 M V30 29 H 2.716534 -1.824738 -0.073540 0 M V30 30 H 4.617016 -0.891277 1.134488 0 M V30 31 H 5.145123 1.446010 1.242719 0 M V30 32 H 3.155182 3.569270 -0.756916 0 M V30 33 H 1.599664 2.159447 -1.266387 0 M V30 34 H -1.240934 0.035529 -1.373898 0 M V30 35 H -0.464665 1.103033 -0.218729 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-711.985268	-50.247581
b18eccab2bb4fc79adcb13c94588ed382cdcf4c3bade04b8f8226de89c453f8b	[H].[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.498 0.932 -0.446 C -4.060 0.119 0.784 C -2.490 0.081 0.951 N -1.497 -0.172 -0.107 C -1.775 -1.603 -0.380 C -0.514 -2.347 -0.880 O 0.747 -1.982 -0.315 C 0.884 -0.576 -0.582 C 2.376 -0.036 -0.302 C 3.632 -0.762 -0.446 C 4.804 -0.088 -0.271 C 4.866 1.300 -0.239 C 3.677 2.003 -0.019 O 3.619 3.310 0.314 C 2.445 1.313 0.039 C -0.203 -0.008 0.432 H -4.064 0.446 -1.258 H -5.584 0.925 -0.458 H -4.157 1.940 -0.408 H -4.346 0.647 1.729 H -4.632 -0.774 0.674 H -2.063 -0.653 1.735 H -2.388 1.058 1.411 H -2.451 -1.678 -1.180 H -2.206 -2.050 0.573 H -0.686 -3.534 -0.969 H -0.523 -2.275 -1.986 H 0.665 -0.385 -1.646 H 3.548 -1.827 -0.666 H 5.710 -0.668 -0.364 H 5.887 1.758 -0.375 H 2.713 3.549 0.548 H 1.533 1.973 0.131 H -0.100 1.102 0.589 H -0.016 -0.547 1.318[\XYZ]	[V2000] ChemNLP 3D 35 35 0 0 0 0 0 0 0 0999 V2000 -4.4981 0.9317 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 0.1187 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 0.0813 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -0.1722 -0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -1.6032 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 -2.3472 -0.8797 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7465 -1.9824 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -0.5764 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 -0.0364 -0.3024 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6319 -0.7618 -0.4463 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8040 -0.0880 -0.2708 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8659 1.2996 -0.2388 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6771 2.0035 -0.0191 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6194 3.3102 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 1.3130 0.0389 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2034 -0.0080 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 0.4464 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 0.9252 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 1.9403 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 0.6467 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 -0.7738 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -0.6528 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 1.0578 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 -1.6778 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 -2.0502 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -3.5344 -0.9685 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.5228 -2.2753 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -0.3846 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -1.8266 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 -0.6680 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 1.7577 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 3.5485 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 1.9733 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 1.1016 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 -0.5471 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 35 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.498053 0.931688 -0.446268 0 M V30 2 C -4.059572 0.118710 0.784425 0 M V30 3 C -2.490463 0.081280 0.950914 0 M V30 4 N -1.496826 -0.172215 -0.106724 0 M V30 5 C -1.774593 -1.603195 -0.379897 0 M V30 6 C -0.513716 -2.347228 -0.879710 0 VAL=3 M V30 7 O 0.746512 -1.982354 -0.315414 0 M V30 8 C 0.883508 -0.576369 -0.582458 0 M V30 9 C 2.376249 -0.036444 -0.302400 0 VAL=3 M V30 10 C 3.631943 -0.761839 -0.446285 0 VAL=3 M V30 11 C 4.804041 -0.087959 -0.270832 0 VAL=3 M V30 12 C 4.865941 1.299613 -0.238763 0 VAL=3 M V30 13 C 3.677098 2.003498 -0.019062 0 VAL=3 M V30 14 O 3.619429 3.310241 0.314055 0 M V30 15 C 2.444889 1.312995 0.038939 0 VAL=3 M V30 16 C -0.203392 -0.007988 0.431630 0 M V30 17 H -4.064056 0.446422 -1.258131 0 M V30 18 H -5.584198 0.925217 -0.458219 0 M V30 19 H -4.156775 1.940328 -0.407673 0 M V30 20 H -4.346056 0.646712 1.728720 0 M V30 21 H -4.631713 -0.773797 0.673884 0 M V30 22 H -2.063329 -0.652789 1.735099 0 M V30 23 H -2.387629 1.057836 1.411400 0 M V30 24 H -2.450669 -1.677771 -1.180267 0 M V30 25 H -2.206192 -2.050159 0.573145 0 M V30 26 H -0.685910 -3.534402 -0.968539 0 VAL=-1 M V30 27 H -0.522844 -2.275347 -1.985966 0 M V30 28 H 0.665121 -0.384614 -1.645529 0 M V30 29 H 3.548457 -1.826647 -0.666428 0 M V30 30 H 5.710451 -0.667955 -0.363631 0 M V30 31 H 5.887122 1.757718 -0.374697 0 M V30 32 H 2.713261 3.548530 0.548041 0 M V30 33 H 1.533266 1.973273 0.130749 0 M V30 34 H -0.100078 1.101577 0.588557 0 M V30 35 H -0.015625 -0.547082 1.318390 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 8 28 M V30 22 1 9 10 M V30 23 1 9 15 M V30 24 1 10 11 M V30 25 1 10 29 M V30 26 1 11 12 M V30 27 1 11 30 M V30 28 1 12 13 M V30 29 1 12 31 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 14 32 M V30 33 1 15 33 M V30 34 1 16 34 M V30 35 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-711.975564	-50.232375
c37d52204a30c285979bd812df6443786823584431c6afa39bd7503ac7ec6c5c	[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -3.883 0.989 -0.437 C -3.870 -0.065 0.663 C -2.445 -0.159 1.318 N -1.493 -0.484 0.275 C -1.521 -1.887 -0.066 C -0.671 -2.114 -1.295 O 0.673 -1.674 -1.008 C 0.726 -0.283 -0.668 C 2.135 0.155 -0.359 C 3.155 -0.724 0.003 C 4.425 -0.225 0.264 C 4.694 1.118 0.216 C 3.658 2.002 -0.104 O 3.936 3.352 -0.202 C 2.395 1.512 -0.428 C -0.122 -0.082 0.579 H -3.169 0.733 -1.226 H -4.909 1.085 -0.888 H -3.637 1.984 -0.076 H -4.587 0.196 1.445 H -4.220 -1.060 0.272 H -2.408 -0.916 2.116 H -2.228 0.810 1.752 H -2.584 -2.128 -0.305 H -1.129 -2.512 0.748 H -0.601 -3.203 -1.510 H -1.059 -1.553 -2.150 H 0.345 0.321 -1.498 H 2.958 -1.796 0.084 H 5.212 -0.932 0.540 H 5.678 1.541 0.362 H 3.103 3.846 -0.416 H 1.586 2.205 -0.707 H -0.105 0.956 0.897 H 0.269 -0.720 1.365[\XYZ]	[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -3.8835 0.9894 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 -0.0649 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 -0.1589 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 -0.4839 0.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -1.8870 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -2.1141 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -1.6742 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -0.2829 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 0.1547 -0.3587 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1548 -0.7238 0.0026 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4249 -0.2254 0.2635 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6940 1.1183 0.2164 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6581 2.0017 -0.1043 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9364 3.3522 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 1.5116 -0.4279 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1219 -0.0823 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 0.7334 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 1.0855 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 1.9839 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 0.1960 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 -1.0602 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 -0.9165 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 0.8105 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -2.1278 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 -2.5123 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -3.2033 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 -1.5527 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 0.3213 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 -1.7962 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -0.9320 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 1.5408 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 3.8459 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 2.2054 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 0.9562 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -0.7198 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.883499 0.989403 -0.437081 0 M V30 2 C -3.869563 -0.064903 0.663371 0 M V30 3 C -2.445479 -0.158852 1.317778 0 M V30 4 N -1.492615 -0.483889 0.275073 0 M V30 5 C -1.521470 -1.886974 -0.065804 0 M V30 6 C -0.671326 -2.114122 -1.295247 0 M V30 7 O 0.672543 -1.674226 -1.007514 0 M V30 8 C 0.725595 -0.282871 -0.667538 0 M V30 9 C 2.135290 0.154686 -0.358683 0 VAL=3 M V30 10 C 3.154785 -0.723776 0.002640 0 VAL=3 M V30 11 C 4.424901 -0.225448 0.263505 0 VAL=3 M V30 12 C 4.693999 1.118301 0.216445 0 VAL=3 M V30 13 C 3.658092 2.001659 -0.104331 0 VAL=3 M V30 14 O 3.936369 3.352152 -0.201753 0 M V30 15 C 2.395396 1.511605 -0.427867 0 VAL=3 M V30 16 C -0.121883 -0.082262 0.578865 0 M V30 17 H -3.168872 0.733407 -1.226075 0 M V30 18 H -4.908972 1.085457 -0.887846 0 M V30 19 H -3.637000 1.983944 -0.075621 0 M V30 20 H -4.586858 0.195953 1.444553 0 M V30 21 H -4.219667 -1.060221 0.272080 0 M V30 22 H -2.408488 -0.916496 2.115744 0 M V30 23 H -2.227902 0.810470 1.751943 0 M V30 24 H -2.584076 -2.127764 -0.305075 0 M V30 25 H -1.128523 -2.512294 0.747938 0 M V30 26 H -0.600987 -3.203313 -1.509795 0 M V30 27 H -1.058944 -1.552719 -2.150431 0 M V30 28 H 0.344809 0.321311 -1.497767 0 M V30 29 H 2.958394 -1.796190 0.084186 0 M V30 30 H 5.212074 -0.931956 0.540220 0 M V30 31 H 5.677871 1.540795 0.362073 0 M V30 32 H 3.103400 3.845905 -0.415595 0 M V30 33 H 1.586479 2.205424 -0.707304 0 M V30 34 H -0.104892 0.956210 0.896697 0 M V30 35 H 0.268651 -0.719833 1.364950 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-712.073738	-50.323048
eea6726dfb7e2a16f26d816b6f7ca25ec32cec8ae397fbc90dae61fef1f13071	[H].[H].[H].[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C)C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -3.875 0.938 -0.421 C -3.949 0.025 0.785 C -2.515 -0.347 1.369 N -1.483 -0.567 0.288 C -1.453 -1.972 -0.186 C -0.649 -2.044 -1.435 O 0.677 -1.569 -1.148 C 0.677 -0.177 -0.623 C 2.120 0.204 -0.315 C 3.096 -0.683 0.160 C 4.297 -0.190 0.503 C 4.742 1.128 0.271 C 3.738 2.014 -0.187 O 4.101 3.305 -0.461 C 2.412 1.535 -0.432 C -0.179 -0.148 0.684 H -3.428 0.289 -1.323 H -4.967 1.296 -0.732 H -3.198 1.968 -0.273 H -4.576 0.450 1.616 H -4.545 -0.876 0.515 H -2.634 -1.274 1.992 H -2.098 0.483 1.955 H -2.473 -2.315 -0.449 H -1.123 -2.669 0.566 H -0.535 -3.048 -1.796 H -1.067 -1.356 -2.208 H 0.329 0.571 -1.391 H 2.868 -1.767 0.307 H 4.964 -0.962 0.971 H 5.729 1.511 0.374 H 3.332 3.855 -0.771 H 1.581 2.259 -0.677 H -0.125 0.938 1.018 H 0.200 -0.824 1.486[\XYZ]	[V2000] ChemNLP 3D 35 33 0 0 0 0 0 0 0 0999 V2000 -3.8753 0.9379 -0.4211 C 0 0 0 0 0 1 0 0 0 0 0 0 -3.9490 0.0254 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -0.3471 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.5674 0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -1.9718 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -2.0435 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -1.5694 -1.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -0.1775 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 0.2044 -0.3154 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0959 -0.6830 0.1599 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2971 -0.1900 0.5028 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7420 1.1280 0.2710 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7375 2.0140 -0.1865 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1015 3.3055 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 1.5354 -0.4316 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1789 -0.1484 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 0.2893 -1.3227 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.9671 1.2961 -0.7316 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.1977 1.9682 -0.2732 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.5758 0.4505 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -0.8758 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -1.2735 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 0.4833 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 -2.3149 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -2.6691 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -3.0483 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 -1.3558 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 0.5713 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.7672 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -0.9619 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 1.5105 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 3.8549 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 2.2594 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 0.9376 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -0.8237 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 33 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.875306 0.937920 -0.421113 0 VAL=1 M V30 2 C -3.948989 0.025441 0.784872 0 M V30 3 C -2.514984 -0.347120 1.368780 0 M V30 4 N -1.482771 -0.567420 0.287835 0 M V30 5 C -1.453378 -1.971849 -0.185799 0 M V30 6 C -0.648685 -2.043506 -1.435178 0 M V30 7 O 0.676689 -1.569373 -1.148122 0 M V30 8 C 0.676766 -0.177451 -0.622659 0 M V30 9 C 2.120270 0.204387 -0.315362 0 VAL=3 M V30 10 C 3.095914 -0.683039 0.159901 0 VAL=3 M V30 11 C 4.297118 -0.189997 0.502788 0 VAL=3 M V30 12 C 4.742038 1.127984 0.271001 0 VAL=3 M V30 13 C 3.737501 2.014003 -0.186532 0 VAL=3 M V30 14 O 4.101483 3.305500 -0.461388 0 M V30 15 C 2.412111 1.535399 -0.431582 0 VAL=3 M V30 16 C -0.178925 -0.148386 0.683857 0 M V30 17 H -3.427885 0.289326 -1.322673 0 VAL=-1 M V30 18 H -4.967086 1.296064 -0.731624 0 VAL=-1 M V30 19 H -3.197697 1.968167 -0.273197 0 VAL=-1 M V30 20 H -4.575753 0.450483 1.616024 0 M V30 21 H -4.545338 -0.875850 0.515225 0 M V30 22 H -2.634336 -1.273506 1.991999 0 M V30 23 H -2.097866 0.483271 1.954817 0 M V30 24 H -2.472754 -2.314854 -0.449496 0 M V30 25 H -1.122598 -2.669111 0.566286 0 M V30 26 H -0.535009 -3.048270 -1.796123 0 M V30 27 H -1.067066 -1.355799 -2.208083 0 M V30 28 H 0.328845 0.571253 -1.391153 0 M V30 29 H 2.867949 -1.767194 0.306868 0 M V30 30 H 4.964257 -0.961870 0.970562 0 M V30 31 H 5.729222 1.510520 0.374057 0 M V30 32 H 3.331841 3.854948 -0.771476 0 M V30 33 H 1.581436 2.259441 -0.676869 0 M V30 34 H -0.124740 0.937621 1.017627 0 M V30 35 H 0.200316 -0.823708 1.485769 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 2 21 M V30 5 1 3 4 M V30 6 1 3 22 M V30 7 1 3 23 M V30 8 1 4 5 M V30 9 1 4 16 M V30 10 1 5 6 M V30 11 1 5 24 M V30 12 1 5 25 M V30 13 1 6 7 M V30 14 1 6 26 M V30 15 1 6 27 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 16 M V30 19 1 8 28 M V30 20 1 9 10 M V30 21 1 9 15 M V30 22 1 10 11 M V30 23 1 10 29 M V30 24 1 11 12 M V30 25 1 11 30 M V30 26 1 12 13 M V30 27 1 12 31 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 14 32 M V30 31 1 15 33 M V30 32 1 16 34 M V30 33 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-712.022309	-50.275674
a9b711af7ab1cf957c3529348042dcc42cd8374ca36d7be9e86d5b9ab07c4cbf	[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.488 0.470 -0.241 C -3.875 -0.325 1.051 C -2.353 -0.060 1.330 N -1.497 -0.330 0.153 C -1.469 -1.779 -0.101 C -0.715 -1.931 -1.464 O 0.634 -1.453 -1.319 C 0.794 -0.131 -0.877 C 2.216 0.204 -0.465 C 2.986 -0.744 0.242 C 4.270 -0.266 0.771 C 4.656 1.052 0.675 C 3.851 1.932 -0.178 O 4.260 3.225 -0.440 C 2.622 1.518 -0.705 C -0.096 0.097 0.372 H -3.982 0.234 -1.240 H -5.597 0.237 -0.334 H -4.259 1.552 0.006 H -4.422 0.001 1.934 H -4.059 -1.376 0.830 H -2.072 -0.811 2.123 H -2.232 0.930 1.742 H -2.507 -2.132 -0.260 H -1.083 -2.408 0.737 H -0.678 -2.991 -1.693 H -1.293 -1.465 -2.243 H 0.548 0.619 -1.665 H 2.654 -1.739 0.292 H 4.880 -0.982 1.430 H 5.596 1.368 1.253 H 3.566 3.666 -0.967 H 1.965 2.192 -1.227 H -0.028 1.177 0.650 H 0.337 -0.510 1.227[\XYZ]	[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.4880 0.4702 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 -0.3251 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 -0.0601 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -0.3295 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -1.7790 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.9307 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 -1.4526 -1.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.1306 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 0.2041 -0.4651 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9862 -0.7437 0.2422 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2703 -0.2655 0.7713 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6558 1.0524 0.6749 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8505 1.9322 -0.1782 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2597 3.2249 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 1.5179 -0.7047 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0965 0.0974 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 0.2343 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5967 0.2371 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 1.5519 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 0.0009 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 -1.3762 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -0.8110 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 0.9303 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -2.1319 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -2.4083 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -2.9912 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -1.4652 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 0.6185 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -1.7392 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.9823 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 1.3681 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 3.6657 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 2.1924 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 1.1775 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 -0.5099 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.488003 0.470184 -0.240971 0 M V30 2 C -3.875287 -0.325056 1.051352 0 M V30 3 C -2.353378 -0.060146 1.329644 0 M V30 4 N -1.496635 -0.329518 0.153203 0 M V30 5 C -1.469006 -1.778959 -0.101289 0 M V30 6 C -0.714737 -1.930678 -1.463577 0 M V30 7 O 0.634258 -1.452648 -1.319217 0 M V30 8 C 0.794156 -0.130552 -0.876616 0 M V30 9 C 2.216478 0.204128 -0.465116 0 VAL=3 M V30 10 C 2.986155 -0.743658 0.242166 0 VAL=3 M V30 11 C 4.270334 -0.265541 0.771299 0 VAL=3 M V30 12 C 4.655820 1.052447 0.674868 0 VAL=3 M V30 13 C 3.850522 1.932185 -0.178216 0 VAL=3 M V30 14 O 4.259655 3.224910 -0.440335 0 M V30 15 C 2.622356 1.517869 -0.704651 0 VAL=3 M V30 16 C -0.096491 0.097359 0.371874 0 M V30 17 H -3.981824 0.234298 -1.239644 0 M V30 18 H -5.596721 0.237055 -0.334322 0 M V30 19 H -4.258983 1.551919 0.006446 0 M V30 20 H -4.421517 0.000860 1.934234 0 M V30 21 H -4.058514 -1.376183 0.830326 0 M V30 22 H -2.071704 -0.811014 2.123435 0 M V30 23 H -2.231796 0.930263 1.741849 0 M V30 24 H -2.506564 -2.131901 -0.260023 0 M V30 25 H -1.082957 -2.408324 0.736824 0 M V30 26 H -0.677740 -2.991218 -1.693440 0 M V30 27 H -1.292755 -1.465221 -2.242827 0 M V30 28 H 0.548158 0.618539 -1.664592 0 M V30 29 H 2.654432 -1.739181 0.292246 0 M V30 30 H 4.879572 -0.982307 1.430326 0 M V30 31 H 5.595847 1.368061 1.252822 0 M V30 32 H 3.566366 3.665665 -0.966888 0 M V30 33 H 1.964560 2.192377 -1.226882 0 M V30 34 H -0.028146 1.177465 0.650478 0 M V30 35 H 0.336575 -0.509901 1.227256 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-712.031639	-50.28475
6bcf1c7cfe88ea577966723feda45043c535ea9587a26b36fe6accb237e88db5	[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.631 0.421 0.519 C -3.284 -0.222 0.190 C -2.132 0.719 0.582 N -0.782 0.219 0.314 C -0.441 -1.027 1.020 C -0.376 -2.221 0.068 O 0.586 -2.019 -0.955 C 0.800 -0.672 -1.338 C 2.008 -0.064 -0.634 C 2.823 -0.843 0.185 C 3.930 -0.283 0.806 C 4.246 1.054 0.617 C 3.442 1.829 -0.215 O 3.712 3.142 -0.447 C 2.330 1.272 -0.843 C -0.479 0.143 -1.123 H -5.446 -0.249 0.241 H -4.752 1.357 -0.027 H -4.705 0.631 1.587 H -3.246 -0.445 -0.880 H -3.196 -1.169 0.733 H -2.237 1.667 0.042 H -2.191 0.937 1.654 H -1.173 -1.218 1.809 H 0.538 -0.891 1.494 H -0.072 -3.118 0.622 H -1.365 -2.411 -0.379 H 1.015 -0.693 -2.419 H 2.598 -1.892 0.330 H 4.557 -0.897 1.444 H 5.109 1.497 1.102 H 4.500 3.425 0.037 H 1.734 1.903 -1.491 H -1.290 -0.329 -1.694 H -0.349 1.163 -1.498[\XYZ]	[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.6312 0.4205 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -0.2224 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 0.7195 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 0.2188 0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -1.0268 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -2.2211 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 -2.0187 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -0.6717 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.0641 -0.6345 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8233 -0.8428 0.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9302 -0.2835 0.8062 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2457 1.0543 0.6171 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4417 1.8286 -0.2153 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7123 3.1419 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 1.2723 -0.8426 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4789 0.1435 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 -0.2489 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 1.3575 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 0.6309 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -0.4454 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -1.1686 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 1.6667 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 0.9371 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -1.2178 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -0.8914 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -3.1182 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -2.4107 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 -0.6928 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -1.8922 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.8969 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 1.4968 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 3.4247 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 1.9031 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 -0.3288 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 1.1625 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.631240 0.420536 0.518832 0 M V30 2 C -3.284193 -0.222373 0.190361 0 M V30 3 C -2.131610 0.719464 0.581828 0 M V30 4 N -0.781781 0.218761 0.313802 0 M V30 5 C -0.441313 -1.026788 1.019818 0 M V30 6 C -0.375752 -2.221072 0.068491 0 M V30 7 O 0.586078 -2.018661 -0.954740 0 M V30 8 C 0.800369 -0.671656 -1.337533 0 M V30 9 C 2.008415 -0.064081 -0.634454 0 VAL=3 M V30 10 C 2.823293 -0.842815 0.185004 0 VAL=3 M V30 11 C 3.930206 -0.283498 0.806175 0 VAL=3 M V30 12 C 4.245695 1.054305 0.617110 0 VAL=3 M V30 13 C 3.441687 1.828635 -0.215314 0 VAL=3 M V30 14 O 3.712311 3.141929 -0.446573 0 M V30 15 C 2.330188 1.272333 -0.842554 0 VAL=3 M V30 16 C -0.478868 0.143493 -1.122871 0 M V30 17 H -5.445788 -0.248874 0.240789 0 M V30 18 H -4.751759 1.357466 -0.026983 0 M V30 19 H -4.705403 0.630931 1.586823 0 M V30 20 H -3.245711 -0.445371 -0.879865 0 M V30 21 H -3.196490 -1.168606 0.732581 0 M V30 22 H -2.236857 1.666717 0.041891 0 M V30 23 H -2.191235 0.937101 1.653899 0 M V30 24 H -1.173168 -1.217837 1.809132 0 M V30 25 H 0.537988 -0.891403 1.493983 0 M V30 26 H -0.071522 -3.118203 0.621720 0 M V30 27 H -1.364937 -2.410735 -0.378797 0 M V30 28 H 1.015487 -0.692787 -2.418882 0 M V30 29 H 2.597591 -1.892210 0.329714 0 M V30 30 H 4.556906 -0.896933 1.444408 0 M V30 31 H 5.109291 1.496839 1.101716 0 M V30 32 H 4.499947 3.424701 0.036733 0 M V30 33 H 1.733739 1.903076 -1.491057 0 M V30 34 H -1.290430 -0.328831 -1.693839 0 M V30 35 H -0.348768 1.162539 -1.498308 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-712.069174	-50.329076
33ae68650344ba3d4e3344c5e81a786f1a45714f0d79b31883ab3abc5a081a41	[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.327 -0.012 1.270 C -3.498 0.231 0.014 C -2.173 1.071 0.324 N -0.863 0.314 0.074 C -0.632 -0.943 0.868 C -0.258 -2.180 0.004 O 0.720 -2.125 -0.967 C 0.851 -0.795 -1.540 C 2.143 -0.240 -0.733 C 2.826 -0.839 0.275 C 3.761 -0.203 1.158 C 4.179 1.076 0.810 C 3.436 1.750 -0.219 O 3.729 3.136 -0.474 C 2.391 1.162 -0.849 C -0.537 0.081 -1.364 H -5.025 -0.788 0.999 H -4.900 0.864 1.439 H -3.768 -0.341 2.218 H -4.061 0.751 -0.729 H -3.143 -0.759 -0.277 H -2.093 1.990 -0.187 H -2.145 1.068 1.381 H -1.480 -1.256 1.469 H 0.137 -0.685 1.616 H 0.055 -2.930 0.737 H -1.191 -2.479 -0.422 H 1.139 -0.957 -2.584 H 2.762 -1.930 0.427 H 4.164 -0.631 2.080 H 4.857 1.741 1.418 H 4.299 3.375 0.268 H 1.981 1.757 -1.628 H -1.297 -0.656 -1.806 H -0.621 0.985 -1.935[\XYZ]	[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.3269 -0.0122 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 0.2309 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 1.0707 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 0.3137 0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -0.9428 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -2.1804 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -2.1249 -0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 -0.7953 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -0.2398 -0.7334 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8258 -0.8395 0.2749 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7605 -0.2033 1.1579 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1786 1.0761 0.8098 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4359 1.7504 -0.2186 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7294 3.1358 -0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 1.1619 -0.8492 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5366 0.0813 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 -0.7884 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 0.8638 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -0.3408 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 0.7507 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -0.7593 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 1.9902 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 1.0675 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 -1.2562 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 -0.6847 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 -2.9296 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -2.4789 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -0.9573 -2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -1.9298 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 -0.6305 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 1.7413 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 3.3747 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 1.7569 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -0.6565 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 0.9848 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.326872 -0.012234 1.270269 0 M V30 2 C -3.498354 0.230941 0.014400 0 M V30 3 C -2.172685 1.070706 0.324018 0 M V30 4 N -0.863435 0.313670 0.074181 0 M V30 5 C -0.632258 -0.942765 0.868203 0 M V30 6 C -0.257732 -2.180354 0.004028 0 M V30 7 O 0.719617 -2.124897 -0.966805 0 M V30 8 C 0.851345 -0.795330 -1.539958 0 M V30 9 C 2.143131 -0.239811 -0.733434 0 VAL=3 M V30 10 C 2.825819 -0.839476 0.274861 0 VAL=3 M V30 11 C 3.760533 -0.203330 1.157862 0 VAL=3 M V30 12 C 4.178552 1.076075 0.809808 0 VAL=3 M V30 13 C 3.435932 1.750387 -0.218644 0 VAL=3 M V30 14 O 3.729429 3.135808 -0.474413 0 M V30 15 C 2.390642 1.161925 -0.849212 0 VAL=3 M V30 16 C -0.536611 0.081285 -1.363787 0 M V30 17 H -5.025098 -0.788428 0.998559 0 M V30 18 H -4.899782 0.863815 1.438590 0 M V30 19 H -3.767763 -0.340776 2.217615 0 M V30 20 H -4.061247 0.750737 -0.729304 0 M V30 21 H -3.142906 -0.759323 -0.277406 0 M V30 22 H -2.092774 1.990226 -0.187308 0 M V30 23 H -2.144541 1.067513 1.381324 0 M V30 24 H -1.479578 -1.256153 1.469155 0 M V30 25 H 0.136593 -0.684660 1.616256 0 M V30 26 H 0.054528 -2.929625 0.737160 0 M V30 27 H -1.190963 -2.478937 -0.421719 0 M V30 28 H 1.139270 -0.957330 -2.584300 0 M V30 29 H 2.762345 -1.929754 0.427413 0 M V30 30 H 4.163661 -0.630523 2.080047 0 M V30 31 H 4.857090 1.741324 1.417668 0 M V30 32 H 4.299143 3.374688 0.267626 0 M V30 33 H 1.981071 1.756947 -1.628143 0 M V30 34 H -1.297009 -0.656495 -1.805834 0 M V30 35 H -0.621045 0.984828 -1.935209 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-711.979159	-50.247007
be3a6011f735722e77dc549bf42a65e614a951d07ad2a4d20f22b135a09ac1a7	[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.888 0.566 0.291 C -3.498 0.098 -0.228 C -2.508 0.507 0.803 N -1.071 -0.026 0.582 C -0.864 -1.380 1.003 C -0.577 -2.358 -0.166 O 0.680 -1.988 -0.548 C 0.866 -0.654 -0.936 C 2.206 -0.125 -0.485 C 3.212 -0.895 0.114 C 4.409 -0.206 0.497 C 4.542 1.242 0.271 C 3.572 1.943 -0.398 O 3.816 3.293 -0.605 C 2.407 1.214 -0.774 C -0.450 0.208 -0.662 H -5.445 0.779 -0.566 H -4.757 1.494 0.791 H -5.406 -0.124 0.979 H -3.323 0.680 -1.105 H -3.461 -0.982 -0.395 H -2.508 1.587 0.863 H -2.795 0.027 1.769 H -1.561 -1.813 1.668 H 0.033 -1.455 1.691 H -0.501 -3.371 0.256 H -1.158 -2.390 -1.025 H 1.036 -0.728 -2.038 H 3.075 -1.973 0.210 H 5.216 -0.680 1.047 H 5.422 1.731 0.534 H 4.668 3.425 -0.155 H 1.589 1.711 -1.309 H -1.210 -0.107 -1.361 H -0.281 1.316 -0.809[\XYZ]	[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.8882 0.5663 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 0.0978 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 0.5066 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -0.0263 0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -1.3797 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -2.3576 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -1.9883 -0.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 -0.6536 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 -0.1247 -0.4849 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2117 -0.8950 0.1140 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4089 -0.2058 0.4967 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5415 1.2418 0.2714 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5723 1.9434 -0.3982 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8158 3.2932 -0.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 1.2141 -0.7742 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4497 0.2084 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 0.7793 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 1.4937 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4057 -0.1241 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 0.6802 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -0.9818 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 1.5867 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 0.0273 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 -1.8128 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -1.4546 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -3.3710 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -2.3898 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 -0.7284 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -1.9725 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 -0.6804 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 1.7310 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 3.4249 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 1.7109 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -0.1070 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 1.3163 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.888159 0.566290 0.290777 0 M V30 2 C -3.498443 0.097760 -0.227618 0 M V30 3 C -2.507670 0.506640 0.803425 0 M V30 4 N -1.071175 -0.026273 0.582331 0 M V30 5 C -0.864149 -1.379650 1.003182 0 M V30 6 C -0.577417 -2.357611 -0.165870 0 M V30 7 O 0.680004 -1.988275 -0.548409 0 M V30 8 C 0.866436 -0.653553 -0.936100 0 M V30 9 C 2.206118 -0.124708 -0.484926 0 VAL=3 M V30 10 C 3.211663 -0.894972 0.113957 0 VAL=3 M V30 11 C 4.408892 -0.205786 0.496674 0 VAL=3 M V30 12 C 4.541534 1.241780 0.271397 0 VAL=3 M V30 13 C 3.572251 1.943395 -0.398203 0 VAL=3 M V30 14 O 3.815823 3.293163 -0.604731 0 M V30 15 C 2.407324 1.214080 -0.774165 0 VAL=3 M V30 16 C -0.449683 0.208371 -0.662170 0 M V30 17 H -5.445379 0.779254 -0.566331 0 M V30 18 H -4.757272 1.493675 0.790792 0 M V30 19 H -5.405746 -0.124078 0.978524 0 M V30 20 H -3.323345 0.680240 -1.104805 0 M V30 21 H -3.461270 -0.981777 -0.394670 0 M V30 22 H -2.507891 1.586699 0.863191 0 M V30 23 H -2.795416 0.027262 1.768872 0 M V30 24 H -1.561108 -1.812836 1.667670 0 M V30 25 H 0.033449 -1.454600 1.690732 0 M V30 26 H -0.501282 -3.371048 0.256445 0 M V30 27 H -1.158254 -2.389834 -1.024759 0 M V30 28 H 1.036398 -0.728446 -2.037585 0 M V30 29 H 3.075336 -1.972517 0.210432 0 M V30 30 H 5.215865 -0.680427 1.046677 0 M V30 31 H 5.421911 1.731003 0.534464 0 M V30 32 H 4.667642 3.424927 -0.154501 0 M V30 33 H 1.588685 1.710942 -1.308698 0 M V30 34 H -1.210335 -0.106964 -1.360991 0 M V30 35 H -0.281396 1.316302 -0.808689 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-711.992756	-50.255207
c048d115a01b0702c536132b14993d5ff06c4065ed9203d807c5c7f9d48c6c5d	[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.826 -0.504 0.322 C -3.510 0.133 -0.215 C -2.370 0.822 0.532 N -0.950 0.497 0.334 C -0.311 -0.481 1.234 C -0.262 -1.864 0.488 O 0.273 -1.880 -0.816 C 0.802 -0.658 -1.154 C 2.159 -0.163 -0.707 C 3.119 -1.047 -0.169 C 4.307 -0.513 0.391 C 4.574 0.872 0.451 C 3.506 1.728 -0.042 O 3.510 3.007 -0.376 C 2.364 1.157 -0.547 C -0.464 0.312 -1.025 H -5.392 -0.801 -0.539 H -5.432 0.186 0.853 H -4.495 -1.261 0.996 H -3.777 0.886 -0.845 H -2.946 -0.748 -0.534 H -2.500 1.879 0.300 H -2.594 0.718 1.582 H -0.859 -0.572 2.175 H 0.671 -0.147 1.561 H 0.442 -2.497 1.055 H -1.233 -2.242 0.414 H 0.899 -0.625 -2.282 H 2.869 -2.127 -0.218 H 4.953 -1.336 0.761 H 5.513 1.223 0.873 H 4.133 3.395 0.254 H 1.641 1.927 -0.847 H -1.189 -0.125 -1.736 H -0.286 1.331 -1.432[\XYZ]	[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.8257 -0.5036 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 0.1335 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 0.8216 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 0.4971 0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -0.4813 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -1.8642 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -1.8801 -0.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 -0.6584 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -0.1630 -0.7067 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1187 -1.0469 -0.1686 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3067 -0.5131 0.3909 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5743 0.8717 0.4509 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5061 1.7284 -0.0421 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5100 3.0075 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 1.1569 -0.5472 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4644 0.3122 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 -0.8006 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 0.1856 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4948 -1.2611 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 0.8859 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 -0.7484 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 1.8785 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 0.7178 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -0.5724 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -0.1466 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -2.4967 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -2.2423 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 -0.6253 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -2.1266 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -1.3364 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 1.2228 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 3.3952 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 1.9265 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -0.1246 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 1.3308 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.825721 -0.503649 0.322356 0 M V30 2 C -3.509864 0.133471 -0.214891 0 M V30 3 C -2.369511 0.821557 0.532109 0 M V30 4 N -0.950145 0.497068 0.333763 0 M V30 5 C -0.311201 -0.481339 1.234250 0 M V30 6 C -0.261976 -1.864174 0.487813 0 M V30 7 O 0.272624 -1.880112 -0.815950 0 M V30 8 C 0.801819 -0.658359 -1.154447 0 M V30 9 C 2.158663 -0.163025 -0.706658 0 VAL=3 M V30 10 C 3.118717 -1.046875 -0.168611 0 VAL=3 M V30 11 C 4.306706 -0.513051 0.390894 0 VAL=3 M V30 12 C 4.574284 0.871688 0.450893 0 VAL=3 M V30 13 C 3.506134 1.728412 -0.042088 0 VAL=3 M V30 14 O 3.510024 3.007464 -0.375940 0 M V30 15 C 2.363739 1.156881 -0.547213 0 VAL=3 M V30 16 C -0.464411 0.312177 -1.025271 0 M V30 17 H -5.391735 -0.800588 -0.539171 0 M V30 18 H -5.431763 0.185629 0.853417 0 M V30 19 H -4.494764 -1.261124 0.996463 0 M V30 20 H -3.776675 0.885915 -0.845163 0 M V30 21 H -2.946200 -0.748386 -0.533850 0 M V30 22 H -2.499663 1.878528 0.299949 0 M V30 23 H -2.594216 0.717837 1.581603 0 M V30 24 H -0.859016 -0.572360 2.174676 0 M V30 25 H 0.670503 -0.146566 1.560897 0 M V30 26 H 0.441911 -2.496671 1.054810 0 M V30 27 H -1.232669 -2.242349 0.413876 0 M V30 28 H 0.899435 -0.625298 -2.281869 0 M V30 29 H 2.869289 -2.126576 -0.218023 0 M V30 30 H 4.953241 -1.336402 0.760696 0 M V30 31 H 5.513413 1.222808 0.872881 0 M V30 32 H 4.132755 3.395218 0.254080 0 M V30 33 H 1.641348 1.926518 -0.846835 0 M V30 34 H -1.189156 -0.124607 -1.736048 0 M V30 35 H -0.285590 1.330777 -1.432416 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-711.964959	-50.228502
158343f8c091c599428b5eafe931d331a95481f6b52d32b8504c5bfba16ac7f3	[H].[H].[H]OC1C([H])CC([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.446 0.973 0.660 C -3.315 -0.123 0.323 C -1.974 0.594 0.752 N -0.721 -0.047 0.379 C -0.507 -1.445 0.904 C -0.317 -2.475 -0.265 O 0.754 -2.112 -1.135 C 0.860 -0.698 -1.424 C 2.038 -0.044 -0.708 C 2.674 -0.709 0.434 C 3.671 -0.044 1.179 C 4.056 1.211 0.750 C 3.381 1.910 -0.266 O 3.664 3.152 -0.651 C 2.422 1.243 -1.086 C -0.489 0.023 -1.056 H -5.589 0.590 0.616 H -4.316 1.775 -0.175 H -4.356 1.547 1.617 H -3.222 -0.370 -0.716 H -3.472 -1.056 0.904 H -1.911 1.647 0.427 H -1.860 0.672 1.880 H -1.385 -1.856 1.556 H 0.414 -1.409 1.536 H -0.223 -3.492 0.119 H -1.282 -2.538 -0.916 H 0.973 -0.550 -2.500 H 2.308 -1.730 0.698 H 4.175 -0.511 2.144 H 4.753 1.793 1.399 H 4.313 3.600 -0.045 H 2.003 1.751 -1.974 H -1.302 -0.374 -1.687 H -0.556 1.097 -1.289[\XYZ]	[V2000] ChemNLP 3D 35 34 0 0 0 0 0 0 0 0999 V2000 -4.4462 0.9726 0.6598 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3146 -0.1231 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 0.5936 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.0469 0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 -1.4449 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 -2.4752 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -2.1118 -1.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -0.6980 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -0.0435 -0.7077 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6744 -0.7085 0.4340 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6708 -0.0437 1.1787 C 0 0 0 0 0 2 0 0 0 0 0 0 4.0556 1.2109 0.7502 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3807 1.9098 -0.2658 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6638 3.1525 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 1.2428 -1.0856 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4887 0.0229 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 0.5896 0.6165 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.3165 1.7749 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3565 1.5466 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 -0.3699 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4725 -1.0564 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 1.6467 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 0.6721 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -1.8558 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -1.4093 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 -3.4921 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -2.5375 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -0.5497 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -1.7296 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -0.5107 2.1438 H 0 0 0 0 0 15 0 0 0 0 0 0 4.7535 1.7927 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 3.5999 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 1.7512 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -0.3741 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 1.0966 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.446233 0.972619 0.659764 0 VAL=3 M V30 2 C -3.314644 -0.123054 0.323101 0 M V30 3 C -1.974098 0.593561 0.751768 0 M V30 4 N -0.720790 -0.046918 0.379454 0 M V30 5 C -0.506851 -1.444881 0.904149 0 M V30 6 C -0.317227 -2.475179 -0.265331 0 M V30 7 O 0.753986 -2.111778 -1.135168 0 M V30 8 C 0.859999 -0.698037 -1.424432 0 M V30 9 C 2.038055 -0.043515 -0.707699 0 VAL=3 M V30 10 C 2.674440 -0.708506 0.433992 0 VAL=3 M V30 11 C 3.670757 -0.043657 1.178742 0 VAL=2 M V30 12 C 4.055650 1.210918 0.750182 0 VAL=3 M V30 13 C 3.380705 1.909771 -0.265841 0 VAL=3 M V30 14 O 3.663849 3.152490 -0.651386 0 M V30 15 C 2.422222 1.242805 -1.085569 0 VAL=3 M V30 16 C -0.488713 0.022880 -1.055909 0 M V30 17 H -5.589409 0.589602 0.616477 0 VAL=-1 M V30 18 H -4.316475 1.774933 -0.175132 0 M V30 19 H -4.356450 1.546645 1.616770 0 M V30 20 H -3.221639 -0.369916 -0.715842 0 M V30 21 H -3.472452 -1.056363 0.903502 0 M V30 22 H -1.911026 1.646706 0.426593 0 M V30 23 H -1.859726 0.672099 1.880000 0 M V30 24 H -1.385156 -1.855829 1.556355 0 M V30 25 H 0.413886 -1.409327 1.536209 0 M V30 26 H -0.223480 -3.492083 0.118747 0 M V30 27 H -1.282252 -2.537530 -0.915920 0 M V30 28 H 0.972799 -0.549695 -2.499864 0 M V30 29 H 2.308198 -1.729619 0.697537 0 M V30 30 H 4.175385 -0.510725 2.143847 0 VAL=-1 M V30 31 H 4.753458 1.792700 1.398974 0 M V30 32 H 4.313261 3.599886 -0.044524 0 M V30 33 H 2.003272 1.751189 -1.973567 0 M V30 34 H -1.302493 -0.374111 -1.686981 0 M V30 35 H -0.555975 1.096552 -1.288622 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 20 M V30 6 1 2 21 M V30 7 1 3 4 M V30 8 1 3 22 M V30 9 1 3 23 M V30 10 1 4 5 M V30 11 1 4 16 M V30 12 1 5 6 M V30 13 1 5 24 M V30 14 1 5 25 M V30 15 1 6 7 M V30 16 1 6 26 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 8 28 M V30 22 1 9 10 M V30 23 1 9 15 M V30 24 1 10 11 M V30 25 1 10 29 M V30 26 1 11 12 M V30 27 1 12 13 M V30 28 1 12 31 M V30 29 1 13 14 M V30 30 1 13 15 M V30 31 1 14 32 M V30 32 1 15 33 M V30 33 1 16 34 M V30 34 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-712.005483	-50.268716
8adfd48f447534bf1b7fd541d4886f3688aa79bebe61bb415cd91f7aadf4fd3b	[H].[H].[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])CC([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.725 -0.011 0.332 C -3.247 -0.482 0.272 C -2.255 0.825 0.376 N -0.827 0.431 0.299 C -0.253 -0.606 1.099 C -0.233 -1.994 0.384 O 0.447 -1.914 -0.915 C 0.722 -0.621 -1.343 C 1.925 -0.008 -0.672 C 2.744 -0.888 0.029 C 3.948 -0.481 0.596 C 4.400 0.812 0.518 C 3.486 1.762 -0.103 O 3.802 3.061 -0.265 C 2.308 1.332 -0.779 C -0.518 0.263 -1.141 H -5.473 -0.755 -0.052 H -4.806 0.932 -0.184 H -4.985 0.218 1.407 H -3.059 -1.116 -0.722 H -2.993 -1.209 1.189 H -2.593 1.620 -0.388 H -2.379 1.362 1.329 H -0.898 -0.781 2.007 H 0.730 -0.397 1.469 H 0.290 -2.746 1.034 H -1.222 -2.456 0.112 H 0.965 -0.695 -2.431 H 2.411 -1.935 0.175 H 4.640 -1.192 1.102 H 5.425 1.142 0.918 H 4.695 3.178 0.105 H 1.697 2.186 -1.229 H -1.322 -0.235 -1.658 H -0.456 1.256 -1.587[\XYZ]	[V2000] ChemNLP 3D 35 34 0 0 0 0 0 0 0 0999 V2000 -4.7250 -0.0109 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -0.4822 0.2715 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.2552 0.8251 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 0.4307 0.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -0.6064 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 -1.9935 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -1.9136 -0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.6214 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -0.0076 -0.6725 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7436 -0.8880 0.0287 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9483 -0.4811 0.5964 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3999 0.8116 0.5181 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4858 1.7617 -0.1028 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8017 3.0609 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 1.3325 -0.7788 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5179 0.2625 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 -0.7549 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.9323 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 0.2177 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0588 -1.1164 -0.7216 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.9933 -1.2087 1.1888 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.5928 1.6199 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 1.3616 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 -0.7811 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 -0.3967 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 -2.7457 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 -2.4562 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -0.6948 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -1.9348 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.1919 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 1.1415 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 3.1782 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 2.1860 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 -0.2348 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 1.2557 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.725012 -0.010895 0.332112 0 M V30 2 C -3.247496 -0.482242 0.271501 0 VAL=2 M V30 3 C -2.255158 0.825111 0.375688 0 M V30 4 N -0.826853 0.430684 0.299072 0 M V30 5 C -0.252762 -0.606444 1.098884 0 M V30 6 C -0.232699 -1.993537 0.383995 0 M V30 7 O 0.447187 -1.913641 -0.914970 0 M V30 8 C 0.721904 -0.621358 -1.342915 0 M V30 9 C 1.925343 -0.007581 -0.672452 0 VAL=3 M V30 10 C 2.743588 -0.887979 0.028688 0 VAL=3 M V30 11 C 3.948324 -0.481145 0.596377 0 VAL=3 M V30 12 C 4.399945 0.811564 0.518058 0 VAL=3 M V30 13 C 3.485774 1.761675 -0.102756 0 VAL=3 M V30 14 O 3.801657 3.060872 -0.265477 0 M V30 15 C 2.307812 1.332465 -0.778784 0 VAL=3 M V30 16 C -0.517859 0.262513 -1.141291 0 M V30 17 H -5.472809 -0.754942 -0.051873 0 M V30 18 H -4.805856 0.932325 -0.184108 0 M V30 19 H -4.984780 0.217698 1.407201 0 M V30 20 H -3.058814 -1.116353 -0.721582 0 VAL=-1 M V30 21 H -2.993324 -1.208702 1.188752 0 VAL=-1 M V30 22 H -2.592793 1.619879 -0.388279 0 M V30 23 H -2.379194 1.361612 1.329402 0 M V30 24 H -0.897642 -0.781093 2.007157 0 M V30 25 H 0.730313 -0.396677 1.468782 0 M V30 26 H 0.289963 -2.745685 1.034073 0 M V30 27 H -1.221527 -2.456189 0.111858 0 M V30 28 H 0.965150 -0.694757 -2.430507 0 M V30 29 H 2.411317 -1.934779 0.174507 0 M V30 30 H 4.640222 -1.191851 1.101654 0 M V30 31 H 5.424858 1.141529 0.917722 0 M V30 32 H 4.694839 3.178158 0.104844 0 M V30 33 H 1.697496 2.185955 -1.228696 0 M V30 34 H -1.322124 -0.234750 -1.658048 0 M V30 35 H -0.456096 1.255740 -1.587396 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 22 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 16 M V30 11 1 5 6 M V30 12 1 5 24 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 26 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 8 9 M V30 19 1 8 16 M V30 20 1 8 28 M V30 21 1 9 10 M V30 22 1 9 15 M V30 23 1 10 11 M V30 24 1 10 29 M V30 25 1 11 12 M V30 26 1 11 30 M V30 27 1 12 13 M V30 28 1 12 31 M V30 29 1 13 14 M V30 30 1 13 15 M V30 31 1 14 32 M V30 32 1 15 33 M V30 33 1 16 34 M V30 34 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-712.008462	-50.273091
9f880bb54cb52c7311a12e712621bb4c6ba5a7348d6d5898a315f22dddde4615	[H].[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]	[XYZ] 35 H19 C13 N1 O2 C -4.510 0.470 0.526 C -3.144 -0.009 0.023 C -2.015 0.909 0.466 N -0.672 0.398 0.206 C -0.352 -0.787 1.053 C -0.359 -2.156 0.275 O 0.501 -2.151 -0.891 C 0.833 -0.842 -1.341 C 2.001 -0.193 -0.627 C 3.093 -1.019 -0.074 C 4.183 -0.371 0.516 C 4.249 1.047 0.577 C 3.208 1.807 -0.053 O 3.204 3.172 -0.125 C 2.104 1.195 -0.687 C -0.451 -0.044 -1.194 H -5.289 -0.339 0.325 H -4.862 1.356 -0.012 H -4.619 0.652 1.608 H -3.201 -0.150 -1.035 H -2.945 -0.996 0.466 H -2.205 1.872 -0.008 H -2.115 0.949 1.622 H -1.130 -0.887 1.845 H 0.598 -0.558 1.524 H -0.022 -2.911 1.121 H -1.371 -2.397 -0.058 H 1.129 -0.914 -2.377 H 2.889 -2.118 -0.077 H 4.924 -0.992 1.055 H 5.129 1.524 1.097 H 4.071 3.391 0.236 H 1.362 1.825 -1.248 H -1.214 -0.639 -1.694 H -0.376 0.905 -1.828[\XYZ]	[V2000] ChemNLP 3D 35 35 0 0 0 0 0 0 0 0999 V2000 -4.5097 0.4696 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -0.0085 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 0.9090 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 0.3977 0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -0.7873 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.1562 0.2745 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5012 -2.1505 -0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -0.8423 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -0.1927 -0.6274 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0929 -1.0191 -0.0736 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1828 -0.3707 0.5156 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2486 1.0472 0.5775 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2075 1.8068 -0.0535 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2038 3.1721 -0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 1.1954 -0.6870 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4511 -0.0435 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 -0.3387 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 1.3563 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 0.6522 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 -0.1504 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -0.9956 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 1.8719 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 0.9487 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -0.8870 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -0.5575 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -2.9113 1.1214 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.3709 -2.3969 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -0.9140 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -2.1180 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -0.9923 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 1.5239 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 3.3914 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 1.8249 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 -0.6391 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 0.9047 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 35 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.509657 0.469640 0.526411 0 M V30 2 C -3.144103 -0.008548 0.023117 0 M V30 3 C -2.015110 0.908959 0.465846 0 M V30 4 N -0.672365 0.397730 0.205886 0 M V30 5 C -0.352157 -0.787278 1.052611 0 M V30 6 C -0.358504 -2.156187 0.274510 0 VAL=3 M V30 7 O 0.501169 -2.150511 -0.890837 0 M V30 8 C 0.832904 -0.842324 -1.341309 0 M V30 9 C 2.001456 -0.192694 -0.627357 0 VAL=3 M V30 10 C 3.092853 -1.019132 -0.073576 0 VAL=3 M V30 11 C 4.182752 -0.370661 0.515581 0 VAL=3 M V30 12 C 4.248622 1.047184 0.577498 0 VAL=3 M V30 13 C 3.207533 1.806788 -0.053464 0 VAL=3 M V30 14 O 3.203751 3.172090 -0.125064 0 M V30 15 C 2.103586 1.195361 -0.687046 0 VAL=3 M V30 16 C -0.451068 -0.043525 -1.193551 0 M V30 17 H -5.289169 -0.338700 0.324991 0 M V30 18 H -4.862345 1.356293 -0.011714 0 M V30 19 H -4.619030 0.652159 1.607856 0 M V30 20 H -3.201118 -0.150430 -1.034519 0 M V30 21 H -2.945263 -0.995598 0.465973 0 M V30 22 H -2.205161 1.871917 -0.007925 0 M V30 23 H -2.115198 0.948708 1.621783 0 M V30 24 H -1.129687 -0.887033 1.845137 0 M V30 25 H 0.598445 -0.557541 1.524209 0 M V30 26 H -0.021820 -2.911262 1.121398 0 VAL=-1 M V30 27 H -1.370869 -2.396930 -0.058483 0 M V30 28 H 1.129065 -0.914014 -2.376602 0 M V30 29 H 2.889318 -2.118040 -0.076640 0 M V30 30 H 4.923823 -0.992274 1.055246 0 M V30 31 H 5.129012 1.523919 1.096560 0 M V30 32 H 4.070865 3.391445 0.236123 0 M V30 33 H 1.361973 1.824936 -1.248059 0 M V30 34 H -1.214284 -0.639064 -1.693888 0 M V30 35 H -0.376011 0.904747 -1.827983 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 8 28 M V30 22 1 9 10 M V30 23 1 9 15 M V30 24 1 10 11 M V30 25 1 10 29 M V30 26 1 11 12 M V30 27 1 11 30 M V30 28 1 12 13 M V30 29 1 12 31 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 14 32 M V30 33 1 15 33 M V30 34 1 16 34 M V30 35 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]	0	-712.019374	-50.282832
9d0ebfeef5ceec04df0ce42860eb3d413618c45ff9a600ee597ac8312c725770	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.719 -1.742 0.864 P -2.332 -1.511 0.237 O -1.153 -1.820 1.172 O -2.173 -2.109 -1.174 C -2.209 0.415 -0.129 C -0.746 0.839 -0.053 C 0.130 0.064 -1.084 C 1.523 -0.148 -0.607 C 1.757 -0.973 0.504 C 3.042 -1.187 0.963 C 4.139 -0.583 0.333 C 3.917 0.236 -0.766 I 5.611 1.130 -1.774 C 2.627 0.451 -1.232 P -3.253 1.677 0.798 O -2.544 2.204 2.029 O -3.741 2.730 -0.182 O -4.565 0.752 1.245 H -2.531 0.507 -1.174 H -0.613 1.911 -0.252 H -0.365 0.644 0.954 H -0.343 -0.916 -1.221 H 0.127 0.586 -2.048 H 0.897 -1.443 0.982 H 3.222 -1.833 1.819 H 5.148 -0.756 0.700 H 2.473 1.087 -2.100 H -4.325 -0.213 1.195[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.7190 -1.7419 0.8636 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3322 -1.5112 0.2367 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 -1.8202 1.1724 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1735 -2.1088 -1.1742 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2095 0.4151 -0.1289 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7457 0.8387 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 0.0637 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -0.1482 -0.6068 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7573 -0.9728 0.5039 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0420 -1.1867 0.9625 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1388 -0.5835 0.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9168 0.2360 -0.7665 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6109 1.1295 -1.7741 I 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 0.4514 -1.2323 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2528 1.6772 0.7985 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 2.2041 2.0293 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7414 2.7298 -0.1819 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5652 0.7517 1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5313 0.5066 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 1.9115 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 0.6441 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 -0.9155 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 0.5862 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -1.4427 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -1.8327 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 -0.7558 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 1.0869 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3248 -0.2125 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.718953 -1.741930 0.863615 0 VAL=1 M V30 2 P -2.332171 -1.511212 0.236690 0 M V30 3 O -1.152709 -1.820170 1.172355 0 VAL=1 M V30 4 O -2.173498 -2.108829 -1.174211 0 VAL=1 M V30 5 C -2.209486 0.415149 -0.128874 0 VAL=2 M V30 6 C -0.745719 0.838727 -0.053049 0 M V30 7 C 0.129553 0.063665 -1.083743 0 M V30 8 C 1.523334 -0.148170 -0.606814 0 VAL=3 M V30 9 C 1.757296 -0.972779 0.503886 0 VAL=3 M V30 10 C 3.041975 -1.186727 0.962528 0 VAL=3 M V30 11 C 4.138818 -0.583495 0.333471 0 VAL=3 M V30 12 C 3.916803 0.236036 -0.766451 0 VAL=3 M V30 13 I 5.610861 1.129507 -1.774144 0 M V30 14 C 2.627491 0.451423 -1.232297 0 VAL=3 M V30 15 P -3.252849 1.677175 0.798493 0 M V30 16 O -2.544207 2.204075 2.029257 0 VAL=1 M V30 17 O -3.741433 2.729842 -0.181871 0 VAL=1 M V30 18 O -4.565243 0.751724 1.245235 0 M V30 19 H -2.531260 0.506650 -1.173572 0 M V30 20 H -0.613033 1.911482 -0.252196 0 M V30 21 H -0.364737 0.644122 0.953985 0 M V30 22 H -0.343016 -0.915535 -1.220591 0 M V30 23 H 0.127357 0.586162 -2.048442 0 M V30 24 H 0.896660 -1.442733 0.982431 0 M V30 25 H 3.222082 -1.832725 1.819301 0 M V30 26 H 5.148068 -0.755840 0.699521 0 M V30 27 H 2.472852 1.086916 -2.099619 0 M V30 28 H -4.324836 -0.212511 1.195107 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.997766	-62.627829
d68e5272761e642226ea63cb3b0284b9858877670ede86c1973ddb1792026b5b	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.544 -1.779 1.311 P -2.473 -1.683 0.224 O -1.091 -2.182 0.530 O -3.015 -2.056 -1.144 C -2.282 0.407 -0.016 C -0.763 1.008 0.206 C 0.235 0.586 -0.870 C 1.611 0.149 -0.395 C 1.869 -0.856 0.500 C 3.131 -1.377 0.623 C 4.268 -0.700 0.131 C 4.123 0.360 -0.695 I 5.787 1.085 -1.765 C 2.791 0.775 -0.936 P -3.512 1.672 0.700 O -2.653 2.757 1.319 O -4.548 2.293 -0.241 O -4.320 0.633 1.775 H -2.327 0.572 -1.079 H -0.730 2.092 0.206 H -0.500 0.575 1.162 H -0.291 -0.057 -1.556 H 0.296 1.462 -1.399 H 1.024 -1.400 0.857 H 3.403 -2.154 1.371 H 5.259 -1.057 0.443 H 2.534 1.744 -1.507 H -4.161 -0.307 1.635[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.5439 -1.7785 1.3109 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4728 -1.6831 0.2240 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -2.1823 0.5298 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0153 -2.0560 -1.1439 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2825 0.4071 -0.0161 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7633 1.0085 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 0.5862 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 0.1485 -0.3951 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8685 -0.8565 0.4996 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1307 -1.3769 0.6229 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2678 -0.7003 0.1312 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1234 0.3600 -0.6948 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7868 1.0847 -1.7647 I 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 0.7747 -0.9356 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5118 1.6715 0.6997 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 2.7567 1.3190 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5484 2.2929 -0.2406 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3205 0.6329 1.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 0.5722 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 2.0922 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.5752 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -0.0571 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 1.4624 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.3999 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 -2.1536 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 -1.0575 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 1.7445 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -0.3066 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.543868 -1.778524 1.310891 0 VAL=1 M V30 2 P -2.472761 -1.683117 0.224024 0 M V30 3 O -1.090837 -2.182269 0.529810 0 VAL=1 M V30 4 O -3.015267 -2.056026 -1.143896 0 VAL=1 M V30 5 C -2.282465 0.407080 -0.016116 0 VAL=2 M V30 6 C -0.763342 1.008472 0.206201 0 M V30 7 C 0.235168 0.586187 -0.870139 0 M V30 8 C 1.611373 0.148520 -0.395141 0 VAL=3 M V30 9 C 1.868508 -0.856459 0.499575 0 VAL=3 M V30 10 C 3.130700 -1.376890 0.622877 0 VAL=3 M V30 11 C 4.267760 -0.700250 0.131187 0 VAL=3 M V30 12 C 4.123389 0.359989 -0.694799 0 VAL=3 M V30 13 I 5.786822 1.084672 -1.764694 0 M V30 14 C 2.790985 0.774737 -0.935610 0 VAL=3 M V30 15 P -3.511833 1.671528 0.699664 0 M V30 16 O -2.652948 2.756698 1.319045 0 VAL=1 M V30 17 O -4.548392 2.292882 -0.240575 0 VAL=1 M V30 18 O -4.320468 0.632852 1.774601 0 M V30 19 H -2.326983 0.572166 -1.079463 0 M V30 20 H -0.730230 2.092162 0.206351 0 M V30 21 H -0.500092 0.575172 1.161575 0 M V30 22 H -0.290650 -0.057084 -1.556130 0 M V30 23 H 0.295740 1.462376 -1.398601 0 M V30 24 H 1.024296 -1.399945 0.857181 0 M V30 25 H 3.403357 -2.153597 1.370673 0 M V30 26 H 5.259135 -1.057456 0.443295 0 M V30 27 H 2.534419 1.744475 -1.507330 0 M V30 28 H -4.160887 -0.306624 1.635115 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.915786	-62.562768
5f61560f70a546ce11ff2bbe672d50169bdb0823c75cf4dea9be00c2cc24c724	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.646 -1.800 0.554 P -2.280 -1.501 -0.077 O -1.115 -2.135 0.637 O -2.067 -1.540 -1.595 C -2.159 0.574 -0.064 C -0.657 0.781 0.366 C 0.412 0.057 -0.501 C 1.818 0.263 0.061 C 2.196 -0.549 1.139 C 3.486 -0.855 1.550 C 4.578 -0.533 0.713 C 4.213 0.248 -0.424 I 5.462 0.969 -1.984 C 2.876 0.699 -0.711 P -3.473 1.651 0.827 O -3.086 2.041 2.245 O -3.817 2.817 -0.078 O -4.776 0.689 0.981 H -2.278 0.673 -1.167 H -0.296 1.837 0.407 H -0.527 0.368 1.390 H 0.132 -0.967 -0.448 H 0.377 0.548 -1.491 H 1.398 -0.817 1.820 H 3.826 -1.440 2.425 H 5.647 -0.688 0.906 H 2.654 1.356 -1.631 H -4.468 -0.228 0.961[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.6461 -1.7999 0.5542 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2800 -1.5008 -0.0767 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 -2.1355 0.6366 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0666 -1.5403 -1.5951 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1594 0.5738 -0.0641 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.6567 0.7814 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 0.0565 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 0.2629 0.0608 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1956 -0.5486 1.1395 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4858 -0.8549 1.5496 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5777 -0.5326 0.7130 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2134 0.2482 -0.4239 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4624 0.9689 -1.9839 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 0.6995 -0.7111 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4731 1.6514 0.8275 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 2.0405 2.2446 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.8168 2.8174 -0.0784 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.7755 0.6890 0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 0.6729 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 1.8371 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 0.3679 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -0.9669 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 0.5476 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -0.8170 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -1.4395 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 -0.6880 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.3557 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 -0.2280 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.646090 -1.799859 0.554250 0 VAL=1 M V30 2 P -2.280037 -1.500826 -0.076720 0 M V30 3 O -1.115361 -2.135457 0.636604 0 VAL=1 M V30 4 O -2.066584 -1.540343 -1.595111 0 VAL=1 M V30 5 C -2.159365 0.573826 -0.064057 0 VAL=2 M V30 6 C -0.656739 0.781351 0.366345 0 M V30 7 C 0.411756 0.056526 -0.500536 0 M V30 8 C 1.818049 0.262871 0.060828 0 VAL=3 M V30 9 C 2.195597 -0.548616 1.139476 0 VAL=3 M V30 10 C 3.485833 -0.854893 1.549637 0 VAL=3 M V30 11 C 4.577748 -0.532609 0.713039 0 VAL=3 M V30 12 C 4.213445 0.248234 -0.423903 0 VAL=3 M V30 13 I 5.462397 0.968879 -1.983872 0 M V30 14 C 2.876060 0.699483 -0.711067 0 VAL=3 M V30 15 P -3.473142 1.651352 0.827450 0 M V30 16 O -3.085826 2.040520 2.244639 0 VAL=1 M V30 17 O -3.816840 2.817367 -0.078359 0 VAL=1 M V30 18 O -4.775541 0.688952 0.980932 0 M V30 19 H -2.278151 0.672866 -1.166685 0 M V30 20 H -0.295984 1.837057 0.407170 0 M V30 21 H -0.527287 0.367903 1.390062 0 M V30 22 H 0.131886 -0.966873 -0.448469 0 M V30 23 H 0.377209 0.547646 -1.490775 0 M V30 24 H 1.397870 -0.817003 1.820491 0 M V30 25 H 3.826355 -1.439515 2.424979 0 M V30 26 H 5.647299 -0.688049 0.905598 0 M V30 27 H 2.653635 1.355677 -1.631232 0 M V30 28 H -4.467941 -0.228019 0.960531 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.922885	-62.566208
9221d10fb1058d9425dbdc66fc91cd6f4504b4da49419c25ade11af2ac7d9b2d	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.310 -1.895 0.693 P -2.092 -1.444 -0.090 O -0.677 -1.481 0.660 O -2.007 -2.058 -1.538 C -2.374 0.560 -0.173 C -1.087 1.373 -0.394 C 0.035 0.592 -1.278 C 1.331 0.330 -0.573 C 1.480 -0.074 0.763 C 2.744 -0.281 1.246 C 3.921 -0.056 0.517 C 3.774 0.282 -0.795 I 5.751 0.800 -1.767 C 2.554 0.461 -1.439 P -3.480 1.533 1.077 O -2.769 2.287 2.128 O -4.481 2.263 0.170 O -4.300 0.279 1.931 H -2.876 0.527 -1.156 H -1.515 2.268 -0.943 H -0.610 1.730 0.554 H -0.349 -0.266 -1.725 H 0.228 1.301 -2.088 H 0.691 -0.121 1.447 H 2.823 -0.605 2.273 H 4.810 -0.149 1.107 H 2.349 0.725 -2.491 H -4.073 -0.649 1.681[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.3097 -1.8955 0.6931 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0918 -1.4439 -0.0897 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.4805 0.6599 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0067 -2.0581 -1.5376 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3736 0.5602 -0.1728 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.0871 1.3727 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 0.5917 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 0.3300 -0.5732 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4797 -0.0738 0.7635 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7438 -0.2810 1.2456 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9211 -0.0556 0.5169 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7742 0.2822 -0.7953 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7513 0.7996 -1.7670 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.4609 -1.4388 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4799 1.5334 1.0766 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 2.2869 2.1284 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.4807 2.2632 0.1699 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2996 0.2786 1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 0.5270 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 2.2677 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 1.7296 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 -0.2662 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 1.3010 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -0.1211 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -0.6049 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -0.1487 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 0.7251 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.6486 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.309726 -1.895486 0.693079 0 VAL=1 M V30 2 P -2.091835 -1.443931 -0.089679 0 M V30 3 O -0.677013 -1.480524 0.659861 0 VAL=1 M V30 4 O -2.006666 -2.058066 -1.537581 0 VAL=1 M V30 5 C -2.373617 0.560182 -0.172808 0 VAL=2 M V30 6 C -1.087078 1.372658 -0.394261 0 M V30 7 C 0.034567 0.591731 -1.277697 0 M V30 8 C 1.330930 0.329983 -0.573162 0 VAL=3 M V30 9 C 1.479737 -0.073781 0.763498 0 VAL=3 M V30 10 C 2.743835 -0.281005 1.245649 0 VAL=3 M V30 11 C 3.921079 -0.055635 0.516891 0 VAL=3 M V30 12 C 3.774243 0.282211 -0.795280 0 VAL=3 M V30 13 I 5.751259 0.799650 -1.766969 0 M V30 14 C 2.553977 0.460894 -1.438803 0 VAL=3 M V30 15 P -3.479948 1.533409 1.076597 0 M V30 16 O -2.769248 2.286921 2.128353 0 VAL=1 M V30 17 O -4.480663 2.263195 0.169868 0 VAL=1 M V30 18 O -4.299618 0.278596 1.930661 0 M V30 19 H -2.875598 0.527020 -1.156402 0 M V30 20 H -1.515014 2.267662 -0.942869 0 M V30 21 H -0.609912 1.729558 0.554208 0 M V30 22 H -0.348736 -0.266248 -1.724802 0 M V30 23 H 0.228499 1.301044 -2.087962 0 M V30 24 H 0.691021 -0.121129 1.447353 0 M V30 25 H 2.822923 -0.604928 2.273440 0 M V30 26 H 4.809935 -0.148716 1.107306 0 M V30 27 H 2.349144 0.725102 -2.490851 0 M V30 28 H -4.073365 -0.648624 1.680806 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.925636	-62.568706
329e1974bc6e2a947f7675c3b010e6f8dee562ea50887b3285bb6ce4c7ee32ef	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.802 -1.753 0.576 P -2.312 -1.501 0.149 O -1.211 -1.821 1.146 O -2.078 -2.106 -1.241 C -2.213 0.390 -0.103 C -0.748 0.807 0.073 C 0.163 0.081 -0.991 C 1.559 -0.103 -0.540 C 1.792 -0.718 0.721 C 3.050 -0.812 1.251 C 4.164 -0.308 0.524 C 3.921 0.265 -0.750 I 5.593 1.072 -1.845 C 2.656 0.367 -1.265 P -3.238 1.628 0.891 O -2.622 1.932 2.267 O -3.522 2.810 -0.072 O -4.701 0.786 1.015 H -2.474 0.655 -1.128 H -0.561 1.912 -0.038 H -0.366 0.527 1.076 H -0.316 -0.898 -1.125 H 0.069 0.571 -1.995 H 0.893 -1.090 1.267 H 3.172 -1.283 2.206 H 5.162 -0.528 0.883 H 2.460 0.805 -2.244 H -4.488 -0.181 1.041[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.8021 -1.7529 0.5761 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3121 -1.5013 0.1491 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -1.8209 1.1462 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0782 -2.1059 -1.2409 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2132 0.3903 -0.1027 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7479 0.8068 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 0.0811 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -0.1032 -0.5400 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7916 -0.7176 0.7209 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0499 -0.8119 1.2507 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1638 -0.3081 0.5240 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9210 0.2654 -0.7497 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5933 1.0718 -1.8447 I 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 0.3669 -1.2650 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2384 1.6276 0.8910 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 1.9316 2.2669 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.5216 2.8104 -0.0716 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.7014 0.7865 1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 0.6548 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.9122 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 0.5271 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 -0.8979 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 0.5713 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -1.0904 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -1.2831 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 -0.5284 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 0.8053 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 -0.1812 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.802133 -1.752853 0.576086 0 VAL=1 M V30 2 P -2.312120 -1.501280 0.149067 0 M V30 3 O -1.211118 -1.820909 1.146192 0 VAL=1 M V30 4 O -2.078154 -2.105907 -1.240900 0 VAL=1 M V30 5 C -2.213191 0.390347 -0.102748 0 VAL=2 M V30 6 C -0.747906 0.806843 0.072709 0 M V30 7 C 0.162736 0.081101 -0.991306 0 M V30 8 C 1.558882 -0.103228 -0.539997 0 VAL=3 M V30 9 C 1.791610 -0.717586 0.720873 0 VAL=3 M V30 10 C 3.049932 -0.811862 1.250676 0 VAL=3 M V30 11 C 4.163809 -0.308081 0.523952 0 VAL=3 M V30 12 C 3.921006 0.265411 -0.749699 0 VAL=3 M V30 13 I 5.593269 1.071823 -1.844673 0 M V30 14 C 2.655737 0.366943 -1.264978 0 VAL=3 M V30 15 P -3.238418 1.627584 0.891029 0 M V30 16 O -2.622079 1.931601 2.266937 0 VAL=1 M V30 17 O -3.521636 2.810417 -0.071606 0 VAL=1 M V30 18 O -4.701443 0.786487 1.015227 0 M V30 19 H -2.473765 0.654770 -1.128229 0 M V30 20 H -0.561412 1.912173 -0.037638 0 M V30 21 H -0.365708 0.527086 1.076139 0 M V30 22 H -0.315694 -0.897891 -1.124893 0 M V30 23 H 0.068762 0.571281 -1.995075 0 M V30 24 H 0.893430 -1.090396 1.267140 0 M V30 25 H 3.172089 -1.283144 2.206471 0 M V30 26 H 5.162115 -0.528449 0.882603 0 M V30 27 H 2.459727 0.805258 -2.243759 0 M V30 28 H -4.487922 -0.181153 1.041174 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.979719	-62.612825
6cd8d50fdf7a6775824e3ba1fe61d06565fb9f6b1bcea09ea47e2aa382b3ae4c	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.496 -1.947 0.784 P -2.145 -1.470 0.252 O -0.909 -1.634 1.116 O -1.906 -1.938 -1.231 C -2.302 0.496 -0.114 C -0.886 1.012 -0.222 C 0.072 0.375 -1.278 C 1.390 0.064 -0.698 C 1.543 -0.781 0.379 C 2.783 -0.951 0.958 C 3.994 -0.385 0.385 C 3.804 0.536 -0.692 I 5.722 0.964 -1.789 C 2.541 0.672 -1.211 P -3.413 1.586 0.915 O -2.793 2.150 2.174 O -4.020 2.573 -0.047 O -4.690 0.632 1.389 H -2.766 0.576 -1.106 H -0.944 2.127 -0.493 H -0.319 0.848 0.691 H -0.357 -0.577 -1.511 H 0.139 0.910 -2.245 H 0.581 -1.076 0.774 H 2.967 -1.472 1.883 H 4.928 -0.587 0.907 H 2.508 1.375 -2.029 H -4.326 -0.312 1.194[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.4965 -1.9473 0.7836 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1454 -1.4699 0.2521 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 -1.6336 1.1163 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9056 -1.9381 -1.2308 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3022 0.4960 -0.1140 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.8856 1.0116 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 0.3755 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 0.0643 -0.6982 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5435 -0.7814 0.3795 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7833 -0.9512 0.9585 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9938 -0.3851 0.3851 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8044 0.5356 -0.6922 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7215 0.9644 -1.7893 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 0.6722 -1.2108 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4126 1.5861 0.9154 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 2.1500 2.1740 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0204 2.5728 -0.0472 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.6899 0.6316 1.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 0.5758 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 2.1265 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 0.8481 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -0.5774 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 0.9102 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -1.0761 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -1.4720 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 -0.5869 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 1.3749 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -0.3124 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.496470 -1.947291 0.783641 0 VAL=1 M V30 2 P -2.145442 -1.469864 0.252115 0 M V30 3 O -0.908694 -1.633569 1.116262 0 VAL=1 M V30 4 O -1.905551 -1.938062 -1.230755 0 VAL=1 M V30 5 C -2.302234 0.496029 -0.113980 0 VAL=2 M V30 6 C -0.885592 1.011582 -0.222261 0 M V30 7 C 0.071885 0.375484 -1.278148 0 M V30 8 C 1.389897 0.064273 -0.698190 0 VAL=3 M V30 9 C 1.543451 -0.781395 0.379482 0 VAL=3 M V30 10 C 2.783273 -0.951187 0.958459 0 VAL=3 M V30 11 C 3.993796 -0.385139 0.385137 0 VAL=3 M V30 12 C 3.804363 0.535617 -0.692204 0 VAL=3 M V30 13 I 5.721520 0.964424 -1.789324 0 M V30 14 C 2.540543 0.672238 -1.210793 0 VAL=3 M V30 15 P -3.412569 1.586076 0.915429 0 M V30 16 O -2.793251 2.150046 2.174045 0 VAL=1 M V30 17 O -4.020377 2.572814 -0.047190 0 VAL=1 M V30 18 O -4.689859 0.631623 1.388542 0 M V30 19 H -2.765790 0.575824 -1.105752 0 M V30 20 H -0.943727 2.126502 -0.492821 0 M V30 21 H -0.319063 0.848090 0.691164 0 M V30 22 H -0.356959 -0.577363 -1.511296 0 M V30 23 H 0.139257 0.910214 -2.245058 0 M V30 24 H 0.581286 -1.076142 0.773890 0 M V30 25 H 2.967301 -1.471998 1.882638 0 M V30 26 H 4.928486 -0.586909 0.906681 0 M V30 27 H 2.507812 1.374939 -2.028684 0 M V30 28 H -4.325904 -0.312424 1.193855 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.952223	-62.586627
7371f5f0fa72270318eaecdc3b43eb90d754c9516b2839f55e7c3d62b67719b9	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.707 -1.762 0.850 P -2.316 -1.506 0.257 O -1.145 -1.805 1.209 O -2.113 -2.092 -1.154 C -2.199 0.421 -0.125 C -0.738 0.854 -0.077 C 0.132 0.082 -1.108 C 1.524 -0.153 -0.629 C 1.748 -0.956 0.497 C 3.032 -1.187 0.957 C 4.132 -0.597 0.330 C 3.915 0.217 -0.779 I 5.605 1.127 -1.774 C 2.631 0.438 -1.247 P -3.259 1.675 0.805 O -2.597 2.170 2.071 O -3.702 2.758 -0.164 O -4.598 0.755 1.180 H -2.533 0.500 -1.165 H -0.605 1.930 -0.285 H -0.353 0.657 0.930 H -0.341 -0.894 -1.249 H 0.135 0.604 -2.075 H 0.888 -1.420 0.979 H 3.201 -1.849 1.806 H 5.147 -0.773 0.685 H 2.490 1.051 -2.132 H -4.356 -0.213 1.175[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.7067 -1.7615 0.8501 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3160 -1.5059 0.2571 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 -1.8046 1.2089 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1132 -2.0920 -1.1544 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1986 0.4208 -0.1250 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7382 0.8545 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 0.0818 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -0.1527 -0.6286 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7482 -0.9557 0.4967 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0320 -1.1874 0.9572 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1315 -0.5969 0.3302 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9152 0.2167 -0.7789 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6045 1.1268 -1.7736 I 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 0.4385 -1.2472 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2589 1.6751 0.8045 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 2.1700 2.0715 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7023 2.7583 -0.1641 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5978 0.7547 1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 0.5004 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 1.9301 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 0.6569 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 -0.8942 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 0.6038 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -1.4199 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -1.8491 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 -0.7731 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 1.0514 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -0.2127 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.706719 -1.761529 0.850056 0 VAL=1 M V30 2 P -2.316039 -1.505917 0.257078 0 M V30 3 O -1.145045 -1.804629 1.208886 0 VAL=1 M V30 4 O -2.113174 -2.091992 -1.154386 0 VAL=1 M V30 5 C -2.198638 0.420823 -0.125043 0 VAL=2 M V30 6 C -0.738208 0.854481 -0.076610 0 M V30 7 C 0.131797 0.081805 -1.107671 0 M V30 8 C 1.523688 -0.152670 -0.628604 0 VAL=3 M V30 9 C 1.748206 -0.955728 0.496702 0 VAL=3 M V30 10 C 3.032028 -1.187381 0.957221 0 VAL=3 M V30 11 C 4.131512 -0.596905 0.330211 0 VAL=3 M V30 12 C 3.915193 0.216719 -0.778909 0 VAL=3 M V30 13 I 5.604534 1.126765 -1.773642 0 M V30 14 C 2.631237 0.438482 -1.247218 0 VAL=3 M V30 15 P -3.258881 1.675067 0.804520 0 M V30 16 O -2.596908 2.169977 2.071482 0 VAL=1 M V30 17 O -3.702336 2.758280 -0.164142 0 VAL=1 M V30 18 O -4.597815 0.754728 1.180475 0 M V30 19 H -2.532659 0.500393 -1.164556 0 M V30 20 H -0.604885 1.930063 -0.284590 0 M V30 21 H -0.353023 0.656853 0.930215 0 M V30 22 H -0.340949 -0.894189 -1.249050 0 M V30 23 H 0.134889 0.603795 -2.074595 0 M V30 24 H 0.888235 -1.419941 0.978903 0 M V30 25 H 3.201468 -1.849096 1.806406 0 M V30 26 H 5.147440 -0.773066 0.685312 0 M V30 27 H 2.489893 1.051426 -2.131827 0 M V30 28 H -4.355703 -0.212724 1.175492 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.997392	-62.627321
c8d106b8a8ee7b11b23a92fde702fb141414d152fa1ed178fe0b08cd5806bc6b	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.413 1.560 1.303 P -2.282 1.551 0.255 O -0.887 1.839 0.843 O -2.592 2.339 -1.020 C -2.199 -0.310 -0.409 C -0.764 -0.632 -0.828 C 0.187 -0.852 0.380 C 1.589 -0.475 0.050 C 2.578 -1.435 -0.222 C 3.877 -1.050 -0.537 C 4.221 0.295 -0.588 C 3.240 1.260 -0.324 I 3.807 3.318 -0.390 C 1.944 0.879 -0.013 P -3.018 -1.759 0.460 O -3.725 -2.628 -0.567 O -2.068 -2.497 1.390 O -4.185 -0.978 1.359 H -2.757 -0.217 -1.348 H -0.373 0.201 -1.428 H -0.711 -1.532 -1.461 H -0.171 -0.208 1.187 H 0.135 -1.892 0.709 H 2.331 -2.492 -0.178 H 4.638 -1.804 -0.742 H 5.238 0.594 -0.829 H 1.166 1.611 0.201 H -3.952 -0.012 1.436[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.4131 1.5597 1.3031 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2822 1.5505 0.2554 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 1.8391 0.8433 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5919 2.3395 -1.0202 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1985 -0.3098 -0.4085 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7642 -0.6323 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 -0.8519 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 -0.4747 0.0498 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5776 -1.4353 -0.2215 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8767 -1.0505 -0.5367 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2208 0.2948 -0.5884 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2395 1.2604 -0.3238 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8069 3.3176 -0.3895 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 0.8794 -0.0133 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0177 -1.7590 0.4603 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 -2.6283 -0.5668 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0683 -2.4967 1.3897 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.1846 -0.9785 1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 -0.2171 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 0.2008 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.5319 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -0.2075 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 -1.8923 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.4923 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -1.8042 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 0.5940 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 1.6113 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 -0.0120 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.413075 1.559698 1.303099 0 VAL=1 M V30 2 P -2.282159 1.550527 0.255435 0 M V30 3 O -0.886711 1.839125 0.843252 0 VAL=1 M V30 4 O -2.591929 2.339473 -1.020175 0 VAL=1 M V30 5 C -2.198537 -0.309832 -0.408544 0 VAL=2 M V30 6 C -0.764220 -0.632329 -0.828335 0 M V30 7 C 0.187435 -0.851895 0.380457 0 M V30 8 C 1.589463 -0.474652 0.049814 0 VAL=3 M V30 9 C 2.577551 -1.435277 -0.221502 0 VAL=3 M V30 10 C 3.876698 -1.050463 -0.536674 0 VAL=3 M V30 11 C 4.220827 0.294840 -0.588398 0 VAL=3 M V30 12 C 3.239502 1.260368 -0.323850 0 VAL=3 M V30 13 I 3.806943 3.317588 -0.389525 0 M V30 14 C 1.943924 0.879353 -0.013333 0 VAL=3 M V30 15 P -3.017705 -1.759014 0.460339 0 M V30 16 O -3.725244 -2.628334 -0.566799 0 VAL=1 M V30 17 O -2.068316 -2.496667 1.389741 0 VAL=1 M V30 18 O -4.184584 -0.978499 1.359074 0 M V30 19 H -2.757139 -0.217131 -1.347618 0 M V30 20 H -0.373282 0.200757 -1.427992 0 M V30 21 H -0.710571 -1.531853 -1.461058 0 M V30 22 H -0.171064 -0.207536 1.187348 0 M V30 23 H 0.135321 -1.892342 0.709143 0 M V30 24 H 2.330740 -2.492317 -0.178376 0 M V30 25 H 4.637672 -1.804187 -0.741548 0 M V30 26 H 5.238406 0.593989 -0.829023 0 M V30 27 H 1.166408 1.611258 0.201317 0 M V30 28 H -3.952491 -0.011965 1.436322 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.992728	-62.623605
1137bcbe0c609a6ad7cd68ec579d40ebbc671329426344707836d99344385225	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.436 1.824 0.939 P -2.193 1.641 0.075 O -0.776 1.835 0.762 O -2.300 2.450 -1.194 C -2.152 -0.237 -0.253 C -0.816 -0.546 -0.765 C 0.298 -1.192 0.079 C 1.683 -0.682 -0.311 C 2.762 -1.360 -0.597 C 4.152 -0.980 -0.605 C 4.379 0.370 -0.260 C 3.268 1.192 -0.226 I 3.658 3.282 -0.310 C 1.914 0.649 -0.281 P -3.085 -1.722 0.633 O -3.986 -2.569 -0.291 O -1.932 -2.489 1.273 O -3.972 -0.999 1.801 H -2.632 -0.174 -1.231 H -0.425 0.365 -1.225 H -1.014 -1.283 -1.541 H 0.182 -1.003 1.136 H 0.197 -2.265 -0.102 H 2.684 -2.421 -0.918 H 5.002 -1.679 -0.664 H 5.345 0.814 -0.137 H 1.076 1.397 -0.242 H -3.890 -0.029 1.699[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.4364 1.8238 0.9393 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1927 1.6413 0.0747 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 1.8346 0.7618 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3000 2.4497 -1.1935 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1523 -0.2372 -0.2526 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.8156 -0.5458 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -1.1923 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -0.6816 -0.3106 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7620 -1.3599 -0.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1517 -0.9795 -0.6047 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3791 0.3700 -0.2603 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2680 1.1925 -0.2263 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6576 3.2823 -0.3103 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 0.6492 -0.2813 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0847 -1.7225 0.6332 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -2.5689 -0.2907 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9320 -2.4892 1.2729 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.9720 -0.9994 1.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -0.1738 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 0.3645 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -1.2831 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 -1.0033 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 -2.2647 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 -2.4215 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -1.6786 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 0.8142 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 1.3967 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 -0.0290 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.436435 1.823815 0.939302 0 VAL=1 M V30 2 P -2.192663 1.641277 0.074659 0 M V30 3 O -0.776169 1.834571 0.761805 0 VAL=1 M V30 4 O -2.299988 2.449693 -1.193504 0 VAL=1 M V30 5 C -2.152260 -0.237184 -0.252579 0 VAL=2 M V30 6 C -0.815589 -0.545794 -0.764945 0 M V30 7 C 0.298148 -1.192292 0.078768 0 M V30 8 C 1.682616 -0.681558 -0.310586 0 VAL=3 M V30 9 C 2.761989 -1.359915 -0.597002 0 VAL=3 M V30 10 C 4.151682 -0.979509 -0.604699 0 VAL=3 M V30 11 C 4.379060 0.369987 -0.260307 0 VAL=3 M V30 12 C 3.268006 1.192498 -0.226283 0 VAL=3 M V30 13 I 3.657589 3.282262 -0.310253 0 M V30 14 C 1.914469 0.649193 -0.281272 0 VAL=3 M V30 15 P -3.084654 -1.722472 0.633246 0 M V30 16 O -3.986349 -2.568927 -0.290663 0 VAL=1 M V30 17 O -1.932024 -2.489153 1.272896 0 VAL=1 M V30 18 O -3.971991 -0.999391 1.800544 0 M V30 19 H -2.631969 -0.173777 -1.230725 0 M V30 20 H -0.424866 0.364537 -1.225261 0 M V30 21 H -1.013556 -1.283110 -1.541365 0 M V30 22 H 0.182077 -1.003344 1.135569 0 M V30 23 H 0.197477 -2.264680 -0.102328 0 M V30 24 H 2.683827 -2.421472 -0.917576 0 M V30 25 H 5.002400 -1.678572 -0.663944 0 M V30 26 H 5.345038 0.814235 -0.137136 0 M V30 27 H 1.076432 1.396747 -0.242183 0 M V30 28 H -3.889898 -0.028958 1.698672 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.910846	-62.547807
14e6bb68f88849d6857c6ea2c24a62d6d7927e9375d6560dd582b949164b1714	OP(O)O.[H].[H]OP(O)(O)C([H])C([H])([H])C([H])C1C([H])C([H])C([H])C(I)C1[H]	[XYZ] 28 P2 H10 C9 I1 O6 O -3.685 1.378 1.211 P -2.351 1.513 0.544 O -1.024 1.959 1.233 O -2.568 2.409 -0.660 C -2.276 -0.355 -0.305 C -0.782 -0.665 -0.666 C 0.229 -0.741 0.453 C 1.682 -0.472 0.102 C 2.720 -1.417 0.060 C 3.993 -1.029 -0.371 C 4.111 0.319 -0.613 C 3.088 1.257 -0.387 I 3.981 3.367 -0.532 C 1.878 1.013 0.165 P -3.167 -1.835 0.355 O -3.436 -2.687 -0.872 O -2.464 -2.539 1.476 O -4.603 -1.235 0.962 H -2.773 -0.184 -1.262 H -0.540 0.130 -1.399 H -0.711 -1.628 -1.140 H -0.078 -0.036 1.384 H 0.199 -1.773 0.795 H 2.588 -2.484 0.236 H 4.783 -1.705 -0.745 H 5.151 0.571 -1.005 H 1.113 1.683 0.286 H -4.642 -0.266 1.061[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.6853 1.3782 1.2107 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3512 1.5127 0.5435 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 1.9591 1.2330 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5675 2.4092 -0.6598 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2760 -0.3551 -0.3053 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7819 -0.6652 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -0.7410 0.4525 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6820 -0.4716 0.1021 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7200 -1.4170 0.0599 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9928 -1.0290 -0.3710 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1109 0.3187 -0.6130 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0876 1.2572 -0.3875 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9812 3.3673 -0.5324 I 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 1.0130 0.1653 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1666 -1.8353 0.3552 P 0 0 0 0 0 4 0 0 0 0 0 0 -3.4358 -2.6873 -0.8720 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4636 -2.5388 1.4757 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.6025 -1.2354 0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 -0.1839 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 0.1298 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -1.6282 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 -0.0359 1.3839 H 0 0 0 0 0 15 0 0 0 0 0 0 0.1992 -1.7726 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 -2.4839 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 -1.7052 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 0.5713 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 1.6829 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -0.2657 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 15 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.685307 1.378183 1.210723 0 VAL=1 M V30 2 P -2.351155 1.512693 0.543511 0 M V30 3 O -1.024457 1.959065 1.233022 0 VAL=1 M V30 4 O -2.567530 2.409161 -0.659769 0 VAL=1 M V30 5 C -2.276045 -0.355083 -0.305323 0 VAL=3 M V30 6 C -0.781901 -0.665238 -0.666492 0 M V30 7 C 0.229345 -0.741029 0.452548 0 VAL=3 M V30 8 C 1.681995 -0.471591 0.102142 0 VAL=3 M V30 9 C 2.720034 -1.417025 0.059909 0 VAL=3 M V30 10 C 3.992763 -1.028957 -0.371008 0 VAL=3 M V30 11 C 4.110948 0.318724 -0.613022 0 VAL=3 M V30 12 C 3.087608 1.257237 -0.387468 0 VAL=3 M V30 13 I 3.981165 3.367302 -0.532384 0 M V30 14 C 1.878432 1.013041 0.165307 0 VAL=3 M V30 15 P -3.166594 -1.835279 0.355180 0 VAL=4 M V30 16 O -3.435764 -2.687288 -0.872008 0 VAL=1 M V30 17 O -2.463647 -2.538783 1.475744 0 VAL=1 M V30 18 O -4.602549 -1.235381 0.961824 0 M V30 19 H -2.772852 -0.183884 -1.261694 0 M V30 20 H -0.539724 0.129843 -1.398521 0 M V30 21 H -0.710964 -1.628209 -1.139500 0 M V30 22 H -0.078144 -0.035918 1.383908 0 VAL=-1 M V30 23 H 0.199203 -1.772608 0.794822 0 M V30 24 H 2.587950 -2.483944 0.235540 0 M V30 25 H 4.783133 -1.705230 -0.744548 0 M V30 26 H 5.150875 0.571284 -1.005096 0 M V30 27 H 1.112524 1.682853 0.286132 0 M V30 28 H -4.641607 -0.265721 1.061172 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 15 M V30 6 1 5 19 M V30 7 1 6 7 M V30 8 1 6 20 M V30 9 1 6 21 M V30 10 1 7 8 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.899489	-62.543177
faa04ae03b588e6884e14a4e94146d5ed308c3cbbd9a8bca14774dbc82c4a460	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -2.598 1.711 1.556 P -2.265 1.826 0.033 O -0.878 2.349 -0.325 O -3.367 2.396 -0.948 C -2.198 -0.198 -0.468 C -0.785 -0.476 -0.980 C 0.203 -1.251 -0.172 C 1.642 -0.754 -0.382 C 2.706 -1.611 -0.595 C 4.056 -1.244 -0.663 C 4.342 0.120 -0.617 C 3.265 1.067 -0.269 I 3.559 3.205 -0.166 C 1.914 0.588 -0.274 P -2.732 -1.623 0.643 O -3.060 -2.795 -0.238 O -1.801 -1.815 1.881 O -4.175 -0.959 1.232 H -2.784 -0.167 -1.374 H -0.287 0.475 -1.128 H -0.742 -0.821 -2.047 H 0.029 -0.865 0.857 H 0.202 -2.291 -0.179 H 2.534 -2.670 -0.694 H 4.780 -2.026 -0.819 H 5.368 0.557 -0.517 H 1.043 1.246 -0.091 H -4.003 -0.414 1.999[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -2.5983 1.7111 1.5562 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2654 1.8258 0.0330 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 2.3487 -0.3246 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.3671 2.3959 -0.9478 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1983 -0.1979 -0.4682 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7846 -0.4765 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -1.2507 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -0.7540 -0.3820 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7061 -1.6114 -0.5954 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0565 -1.2438 -0.6628 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3424 0.1201 -0.6168 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2648 1.0667 -0.2687 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5588 3.2052 -0.1661 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 0.5884 -0.2740 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7322 -1.6227 0.6433 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 -2.7949 -0.2378 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.8010 -1.8147 1.8808 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.1752 -0.9594 1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -0.1666 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 0.4749 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 -0.8211 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -0.8652 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 -2.2913 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -2.6696 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 -2.0255 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 0.5569 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.2463 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 -0.4141 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.598304 1.711128 1.556189 0 VAL=1 M V30 2 P -2.265383 1.825826 0.033031 0 M V30 3 O -0.877678 2.348725 -0.324627 0 VAL=1 M V30 4 O -3.367055 2.395867 -0.947828 0 VAL=1 M V30 5 C -2.198259 -0.197933 -0.468183 0 VAL=2 M V30 6 C -0.784569 -0.476485 -0.980242 0 M V30 7 C 0.202889 -1.250710 -0.171845 0 M V30 8 C 1.641859 -0.754008 -0.382038 0 VAL=3 M V30 9 C 2.706062 -1.611392 -0.595351 0 VAL=3 M V30 10 C 4.056456 -1.243841 -0.662821 0 VAL=3 M V30 11 C 4.342430 0.120111 -0.616784 0 VAL=3 M V30 12 C 3.264770 1.066697 -0.268673 0 VAL=3 M V30 13 I 3.558761 3.205243 -0.166144 0 M V30 14 C 1.914446 0.588374 -0.273959 0 VAL=3 M V30 15 P -2.732214 -1.622732 0.643270 0 M V30 16 O -3.060198 -2.794907 -0.237783 0 VAL=1 M V30 17 O -1.800975 -1.814694 1.880765 0 VAL=1 M V30 18 O -4.175216 -0.959429 1.231654 0 M V30 19 H -2.783670 -0.166632 -1.373825 0 M V30 20 H -0.286659 0.474865 -1.127856 0 M V30 21 H -0.742189 -0.821054 -2.046900 0 M V30 22 H 0.028710 -0.865237 0.856567 0 M V30 23 H 0.202103 -2.291312 -0.178727 0 M V30 24 H 2.533813 -2.669615 -0.694270 0 M V30 25 H 4.779606 -2.025508 -0.818806 0 M V30 26 H 5.368099 0.556880 -0.517262 0 M V30 27 H 1.043034 1.246324 -0.090959 0 M V30 28 H -4.003270 -0.414097 1.999359 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.910564	-62.562934
f953f681049e0d046c0952be5379b0668eafce4b154c2a7e037253ceca8f8703	OP(O)O.[H].[H]CC([H])([H])C([H])([H])C1C([H])CC([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.429 1.676 0.945 P -2.293 1.506 -0.085 O -0.903 1.848 0.574 O -2.448 2.206 -1.474 C -2.278 -0.391 -0.520 C -0.856 -0.597 -1.126 C 0.035 -0.998 0.018 C 1.487 -0.527 -0.301 C 2.476 -1.449 -0.834 C 3.744 -0.992 -1.240 C 4.185 0.344 -0.918 C 3.190 1.230 -0.396 I 3.753 3.272 -0.122 C 1.913 0.801 -0.096 P -2.848 -1.656 0.796 O -3.471 -2.871 0.027 O -1.833 -2.065 1.959 O -4.022 -0.717 1.591 H -2.968 -0.370 -1.357 H -0.502 0.426 -1.546 H -0.653 -1.361 -1.977 H -0.355 -0.391 0.774 H 0.034 -2.078 0.212 H 2.223 -2.543 -1.122 H 4.447 -1.710 -1.871 H 5.177 0.689 -1.068 H 1.084 1.397 0.284 H -3.887 0.247 1.484[\XYZ]	[V2000] ChemNLP 3D 28 25 0 0 0 0 0 0 0 0999 V2000 -3.4292 1.6759 0.9448 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2929 1.5056 -0.0847 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 1.8478 0.5742 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4483 2.2060 -1.4736 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2779 -0.3911 -0.5200 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.8556 -0.5974 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 -0.9982 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -0.5267 -0.3014 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4765 -1.4487 -0.8343 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7439 -0.9924 -1.2395 C 0 0 0 0 0 2 0 0 0 0 0 0 4.1854 0.3444 -0.9175 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1898 1.2296 -0.3959 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7527 3.2719 -0.1218 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 0.8006 -0.0959 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8476 -1.6558 0.7960 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -2.8710 0.0269 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.8333 -2.0651 1.9592 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0221 -0.7174 1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 -0.3702 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 0.4264 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -1.3614 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -0.3907 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -2.0783 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -2.5434 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -1.7100 -1.8713 H 0 0 0 0 0 15 0 0 0 0 0 0 5.1768 0.6885 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 1.3970 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 0.2474 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 25 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.429180 1.675875 0.944761 0 VAL=1 M V30 2 P -2.292910 1.505598 -0.084744 0 M V30 3 O -0.903132 1.847841 0.574207 0 VAL=1 M V30 4 O -2.448306 2.205974 -1.473639 0 VAL=1 M V30 5 C -2.277871 -0.391081 -0.520028 0 VAL=2 M V30 6 C -0.855570 -0.597412 -1.125774 0 M V30 7 C 0.035329 -0.998174 0.017715 0 M V30 8 C 1.487349 -0.526719 -0.301428 0 VAL=3 M V30 9 C 2.476472 -1.448682 -0.834282 0 VAL=3 M V30 10 C 3.743895 -0.992407 -1.239503 0 VAL=2 M V30 11 C 4.185442 0.344387 -0.917542 0 VAL=3 M V30 12 C 3.189763 1.229575 -0.395906 0 VAL=3 M V30 13 I 3.752747 3.271867 -0.121791 0 M V30 14 C 1.913014 0.800580 -0.095948 0 VAL=3 M V30 15 P -2.847560 -1.655755 0.795980 0 M V30 16 O -3.471320 -2.870962 0.026864 0 VAL=1 M V30 17 O -1.833317 -2.065149 1.959169 0 VAL=1 M V30 18 O -4.022134 -0.717402 1.591172 0 M V30 19 H -2.967540 -0.370245 -1.357332 0 M V30 20 H -0.502339 0.426355 -1.546255 0 M V30 21 H -0.653081 -1.361368 -1.977166 0 M V30 22 H -0.355340 -0.390734 0.774447 0 M V30 23 H 0.034113 -2.078335 0.211749 0 M V30 24 H 2.222862 -2.543373 -1.122102 0 M V30 25 H 4.447049 -1.710020 -1.871348 0 VAL=-1 M V30 26 H 5.176825 0.688510 -1.067926 0 M V30 27 H 1.083784 1.397025 0.283678 0 M V30 28 H -3.887095 0.247430 1.484189 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 26 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 27 M V30 22 1 15 16 M V30 23 1 15 17 M V30 24 1 15 18 M V30 25 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.926686	-62.569142
8ee32849d4aabbee91020ab7edb3741ec459befa6ac2a86a707d6199e8544924	OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O	[XYZ] 28 P2 H10 C9 I1 O6 O -3.036 1.387 1.822 P -2.163 1.583 0.439 O -0.656 1.991 0.702 O -2.878 2.405 -0.746 C -2.152 -0.240 -0.405 C -0.768 -0.739 -0.713 C 0.193 -0.888 0.567 C 1.580 -0.525 0.186 C 2.656 -1.431 0.007 C 3.932 -1.013 -0.302 C 4.311 0.344 -0.139 C 3.176 1.230 -0.135 I 3.793 3.328 -0.533 C 1.914 0.893 0.082 P -3.142 -1.744 0.257 O -3.594 -2.662 -0.890 O -2.289 -2.544 1.291 O -4.450 -1.044 0.992 H -2.600 -0.067 -1.339 H -0.342 0.012 -1.408 H -0.679 -1.810 -1.169 H -0.154 -0.269 1.344 H 0.175 -1.937 0.861 H 2.440 -2.528 -0.114 H 4.728 -1.716 -0.507 H 5.403 0.582 -0.255 H 1.062 1.600 0.030 H -4.092 -0.126 1.480[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.0364 1.3865 1.8225 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1630 1.5831 0.4395 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 1.9910 0.7016 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.8777 2.4051 -0.7461 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1524 -0.2398 -0.4050 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7677 -0.7393 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 -0.8883 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -0.5250 0.1862 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6564 -1.4307 0.0070 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9317 -1.0128 -0.3017 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3110 0.3440 -0.1392 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1756 1.2296 -0.1348 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7932 3.3276 -0.5335 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 0.8930 0.0824 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1420 -1.7441 0.2565 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 -2.6617 -0.8902 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2889 -2.5439 1.2911 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.4501 -1.0440 0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -0.0673 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 0.0117 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -1.8100 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 -0.2686 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 -1.9372 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -2.5284 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 -1.7159 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 0.5819 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 1.5997 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.1262 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.036433 1.386501 1.822492 0 VAL=1 M V30 2 P -2.163024 1.583053 0.439455 0 M V30 3 O -0.655986 1.991023 0.701566 0 VAL=1 M V30 4 O -2.877701 2.405089 -0.746132 0 VAL=1 M V30 5 C -2.152397 -0.239783 -0.404957 0 VAL=2 M V30 6 C -0.767710 -0.739253 -0.712758 0 M V30 7 C 0.193032 -0.888323 0.566668 0 M V30 8 C 1.579644 -0.524973 0.186240 0 VAL=3 M V30 9 C 2.656369 -1.430731 0.006981 0 VAL=3 M V30 10 C 3.931749 -1.012774 -0.301731 0 VAL=3 M V30 11 C 4.310979 0.343963 -0.139211 0 VAL=3 M V30 12 C 3.175636 1.229597 -0.134791 0 VAL=3 M V30 13 I 3.793222 3.327571 -0.533466 0 M V30 14 C 1.913923 0.892970 0.082401 0 VAL=3 M V30 15 P -3.141960 -1.744140 0.256549 0 M V30 16 O -3.593721 -2.661734 -0.890237 0 VAL=1 M V30 17 O -2.288902 -2.543865 1.291105 0 VAL=1 M V30 18 O -4.450081 -1.043994 0.992292 0 M V30 19 H -2.599611 -0.067336 -1.338553 0 M V30 20 H -0.341592 0.011732 -1.407714 0 M V30 21 H -0.678534 -1.809986 -1.169451 0 M V30 22 H -0.153852 -0.268636 1.343609 0 M V30 23 H 0.175298 -1.937237 0.860540 0 M V30 24 H 2.440500 -2.528440 -0.114438 0 M V30 25 H 4.727844 -1.715860 -0.506923 0 M V30 26 H 5.403267 0.581877 -0.254613 0 M V30 27 H 1.062083 1.599655 0.030317 0 M V30 28 H -4.092160 -0.126244 1.479671 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.922144	-62.56307
2ada905d8827011db3cb2a0557d3f54736096dff2697500346ebe9b3f89a0ddb	OP(O)O.[H]OP(O)(O)C([H])C([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H]	[XYZ] 28 P2 H10 C9 I1 O6 O -3.449 1.433 1.435 P -2.344 1.516 0.339 O -0.942 1.843 0.912 O -2.741 2.396 -0.857 C -2.211 -0.303 -0.415 C -0.769 -0.583 -0.817 C 0.178 -0.817 0.409 C 1.591 -0.436 0.081 C 2.588 -1.419 -0.063 C 3.898 -1.074 -0.347 C 4.249 0.262 -0.468 C 3.266 1.276 -0.345 I 3.859 3.326 -0.453 C 1.953 0.913 -0.053 P -3.034 -1.758 0.398 O -3.657 -2.627 -0.698 O -2.124 -2.538 1.336 O -4.262 -1.001 1.239 H -2.791 -0.132 -1.350 H -0.423 0.289 -1.387 H -0.677 -1.476 -1.441 H -0.208 -0.137 1.199 H 0.124 -1.849 0.752 H 2.325 -2.455 0.094 H 4.654 -1.857 -0.398 H 5.287 0.552 -0.674 H 1.195 1.664 0.096 H -4.001 -0.031 1.445[\XYZ]	[V2000] ChemNLP 3D 28 27 0 0 0 0 0 0 0 0999 V2000 -3.4494 1.4334 1.4350 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3436 1.5163 0.3390 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 1.8429 0.9118 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7413 2.3963 -0.8568 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2110 -0.3033 -0.4149 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7695 -0.5825 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1777 -0.8170 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -0.4358 0.0813 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5878 -1.4189 -0.0625 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8976 -1.0740 -0.3475 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2490 0.2619 -0.4679 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2665 1.2762 -0.3447 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8585 3.3262 -0.4531 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 0.9126 -0.0527 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0343 -1.7581 0.3979 P 0 0 0 0 0 4 0 0 0 0 0 0 -3.6573 -2.6274 -0.6985 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1242 -2.5376 1.3357 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2624 -1.0010 1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 -0.1319 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 0.2889 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -1.4756 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -0.1374 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -1.8487 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -2.4549 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.8570 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2865 0.5519 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 1.6643 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -0.0311 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 15 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 27 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.449437 1.433438 1.434995 0 VAL=1 M V30 2 P -2.343555 1.516254 0.339036 0 M V30 3 O -0.941711 1.842937 0.911807 0 VAL=1 M V30 4 O -2.741273 2.396302 -0.856757 0 VAL=1 M V30 5 C -2.210970 -0.303348 -0.414919 0 VAL=3 M V30 6 C -0.769465 -0.582532 -0.816695 0 M V30 7 C 0.177667 -0.816960 0.408746 0 M V30 8 C 1.590546 -0.435809 0.081254 0 VAL=3 M V30 9 C 2.587778 -1.418912 -0.062505 0 VAL=3 M V30 10 C 3.897607 -1.074028 -0.347471 0 VAL=3 M V30 11 C 4.248971 0.261921 -0.467868 0 VAL=3 M V30 12 C 3.266469 1.276244 -0.344742 0 VAL=3 M V30 13 I 3.858535 3.326170 -0.453136 0 M V30 14 C 1.953317 0.912645 -0.052695 0 VAL=3 M V30 15 P -3.034343 -1.758093 0.397885 0 VAL=4 M V30 16 O -3.657269 -2.627367 -0.698468 0 VAL=1 M V30 17 O -2.124234 -2.537639 1.335725 0 VAL=1 M V30 18 O -4.262354 -1.000952 1.239379 0 M V30 19 H -2.791177 -0.131862 -1.349645 0 M V30 20 H -0.422964 0.288864 -1.386574 0 M V30 21 H -0.677477 -1.475603 -1.441288 0 M V30 22 H -0.207599 -0.137433 1.198546 0 M V30 23 H 0.124098 -1.848738 0.752086 0 M V30 24 H 2.325402 -2.454879 0.093778 0 M V30 25 H 4.654153 -1.856990 -0.397773 0 M V30 26 H 5.286546 0.551941 -0.673539 0 M V30 27 H 1.194727 1.664310 0.096454 0 M V30 28 H -4.001053 -0.031119 1.445352 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 15 M V30 6 1 5 19 M V30 7 1 6 7 M V30 8 1 6 20 M V30 9 1 6 21 M V30 10 1 7 8 M V30 11 1 7 22 M V30 12 1 7 23 M V30 13 1 8 9 M V30 14 1 8 14 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 12 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 27 M V30 24 1 15 16 M V30 25 1 15 17 M V30 26 1 15 18 M V30 27 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-3	-1,780.986611	-62.61939
81eb8167cae01abd5788d7d6f9e013d86f64b3ced6bc93f40ce1ac37637e0eda	[H]OC(C([H])([H])C1C([H])C([H])C([H])C(I)C1[H])P(O)(O[H])O[H].[H]OP(O)O	[XYZ] 28 P2 H10 C8 I1 O7 O -1.328 0.606 2.761 P -1.603 0.773 1.311 O -1.069 1.955 0.555 O -3.293 0.762 1.045 C -1.263 -0.841 0.420 O -2.225 -1.800 0.838 C 0.113 -1.426 0.783 C 1.266 -0.596 0.289 C 1.884 -0.891 -0.924 C 2.945 -0.118 -1.372 C 3.403 0.954 -0.618 C 2.790 1.254 0.593 I 3.484 2.889 1.749 C 1.730 0.480 1.044 P -1.525 -0.667 -1.405 O -1.139 -1.762 -2.303 O -0.819 0.715 -1.864 O -3.124 -0.418 -1.515 H -3.609 1.647 0.866 H -3.017 -1.316 1.113 H 0.149 -1.511 1.872 H 0.170 -2.434 0.361 H 1.533 -1.724 -1.522 H 3.424 -0.350 -2.319 H 4.233 1.555 -0.972 H 1.252 0.717 1.986 H -0.809 1.444 -1.215 H -3.556 0.104 -0.829[\XYZ]	[V2000] ChemNLP 3D 28 27 0 0 0 0 0 0 0 0999 V2000 -1.3279 0.6064 2.7612 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6029 0.7727 1.3115 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.9550 0.5551 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2925 0.7615 1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -0.8414 0.4204 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2248 -1.8002 0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 -1.4256 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -0.5957 0.2894 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8845 -0.8907 -0.9236 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9453 -0.1181 -1.3723 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4025 0.9540 -0.6177 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7900 1.2544 0.5935 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4837 2.8888 1.7494 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 0.4799 1.0436 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5246 -0.6673 -1.4047 P 0 0 0 0 0 4 0 0 0 0 0 0 -1.1390 -1.7625 -2.3033 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.8185 0.7146 -1.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -0.4182 -1.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 1.6466 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -1.3159 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -1.5109 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -2.4337 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -1.7238 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 -0.3498 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 1.5551 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 0.7167 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 1.4444 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 0.1038 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 19 1 0 5 6 1 0 5 7 1 0 5 15 1 0 6 20 1 0 7 8 1 0 7 21 1 0 7 22 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 14 1 0 14 26 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 27 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 27 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.327927 0.606376 2.761225 0 VAL=1 M V30 2 P -1.602862 0.772660 1.311476 0 M V30 3 O -1.068543 1.955021 0.555081 0 VAL=1 M V30 4 O -3.292533 0.761504 1.045458 0 M V30 5 C -1.262746 -0.841446 0.420410 0 VAL=3 M V30 6 O -2.224752 -1.800163 0.837632 0 M V30 7 C 0.113255 -1.425608 0.782617 0 M V30 8 C 1.266133 -0.595742 0.289437 0 VAL=3 M V30 9 C 1.884457 -0.890710 -0.923624 0 VAL=3 M V30 10 C 2.945328 -0.118100 -1.372303 0 VAL=3 M V30 11 C 3.402544 0.954015 -0.617724 0 VAL=3 M V30 12 C 2.789982 1.254405 0.593483 0 VAL=3 M V30 13 I 3.483685 2.888813 1.749359 0 M V30 14 C 1.730108 0.479881 1.043623 0 VAL=3 M V30 15 P -1.524562 -0.667303 -1.404685 0 VAL=4 M V30 16 O -1.138984 -1.762472 -2.303253 0 VAL=1 M V30 17 O -0.818509 0.714600 -1.863568 0 M V30 18 O -3.124208 -0.418167 -1.515057 0 M V30 19 H -3.609188 1.646640 0.865953 0 M V30 20 H -3.017144 -1.315933 1.112527 0 M V30 21 H 0.149234 -1.510939 1.872431 0 M V30 22 H 0.170108 -2.433661 0.361233 0 M V30 23 H 1.533146 -1.723800 -1.521529 0 M V30 24 H 3.423637 -0.349823 -2.318732 0 M V30 25 H 4.232528 1.555092 -0.972024 0 M V30 26 H 1.252364 0.716702 1.985835 0 M V30 27 H -0.808769 1.444404 -1.215163 0 M V30 28 H -3.555781 0.103756 -0.828655 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 19 M V30 5 1 5 6 M V30 6 1 5 7 M V30 7 1 5 15 M V30 8 1 6 20 M V30 9 1 7 8 M V30 10 1 7 21 M V30 11 1 7 22 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 23 M V30 16 1 10 11 M V30 17 1 10 24 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 26 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 17 27 M V30 27 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,818.370163	-65.064702
e1ea187ae01aba25d2886f794f2d11863ff9d78fd25db5726567811d8c747ef2	[H]OCC([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O.[H]OP(O)O[H]	[XYZ] 28 P2 H10 C8 I1 O7 O -0.644 0.959 2.562 P -1.317 0.913 1.256 O -0.854 1.760 0.152 O -2.905 1.213 1.453 C -1.185 -1.085 0.393 O -2.291 -1.963 0.689 C 0.176 -1.813 0.753 C 1.177 -0.789 0.287 C 1.678 -0.821 -1.023 C 2.598 0.141 -1.451 C 2.992 1.136 -0.620 C 2.623 1.212 0.763 I 3.348 2.916 1.831 C 1.688 0.277 1.124 P -1.557 -0.770 -1.462 O -1.688 -1.981 -2.202 O -0.397 0.148 -2.125 O -2.874 0.124 -1.447 H -3.650 1.427 0.908 H -2.235 -2.137 1.623 H 0.236 -1.975 1.866 H 0.279 -2.792 0.271 H 1.351 -1.619 -1.680 H 3.015 0.151 -2.477 H 3.612 2.004 -0.954 H 1.443 0.198 2.187 H -0.012 0.913 -1.647 H -2.885 0.882 -0.806[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -0.6435 0.9592 2.5617 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3167 0.9128 1.2557 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 1.7596 0.1524 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9054 1.2131 1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -1.0850 0.3928 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.2907 -1.9633 0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -1.8134 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 -0.7895 0.2875 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6781 -0.8215 -1.0233 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5984 0.1405 -1.4509 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9924 1.1355 -0.6201 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6230 1.2123 0.7630 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3476 2.9158 1.8311 I 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.2772 1.1242 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5568 -0.7703 -1.4617 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -1.9805 -2.2017 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3969 0.1477 -2.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 0.1238 -1.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 1.4267 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -2.1366 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -1.9753 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -2.7920 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -1.6192 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 0.1505 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 2.0041 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 0.1984 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 0.9133 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 0.8818 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 19 1 0 5 6 1 0 5 7 1 0 6 20 1 0 7 8 1 0 7 21 1 0 7 22 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 14 1 0 14 26 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 27 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.643543 0.959171 2.561717 0 VAL=1 M V30 2 P -1.316664 0.912784 1.255659 0 M V30 3 O -0.854409 1.759624 0.152405 0 VAL=1 M V30 4 O -2.905369 1.213123 1.452852 0 M V30 5 C -1.184522 -1.085036 0.392782 0 VAL=2 M V30 6 O -2.290678 -1.963324 0.689317 0 M V30 7 C 0.175988 -1.813352 0.752920 0 M V30 8 C 1.177085 -0.789482 0.287475 0 VAL=3 M V30 9 C 1.678107 -0.821489 -1.023348 0 VAL=3 M V30 10 C 2.598398 0.140502 -1.450927 0 VAL=3 M V30 11 C 2.992366 1.135536 -0.620143 0 VAL=3 M V30 12 C 2.623020 1.212282 0.763030 0 VAL=3 M V30 13 I 3.347587 2.915806 1.831128 0 M V30 14 C 1.687510 0.277186 1.124243 0 VAL=3 M V30 15 P -1.556815 -0.770276 -1.461719 0 M V30 16 O -1.688428 -1.980545 -2.201655 0 VAL=1 M V30 17 O -0.396911 0.147700 -2.124936 0 M V30 18 O -2.873880 0.123802 -1.446686 0 M V30 19 H -3.649831 1.426693 0.908453 0 M V30 20 H -2.234851 -2.136579 1.622923 0 M V30 21 H 0.235788 -1.975281 1.865835 0 M V30 22 H 0.279228 -2.791952 0.270620 0 M V30 23 H 1.351485 -1.619234 -1.679601 0 M V30 24 H 3.014724 0.150509 -2.477378 0 M V30 25 H 3.612188 2.004077 -0.953753 0 M V30 26 H 1.443357 0.198429 2.187038 0 M V30 27 H -0.011544 0.913296 -1.646997 0 M V30 28 H -2.885297 0.881775 -0.805987 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 19 M V30 5 1 5 6 M V30 6 1 5 7 M V30 7 1 6 20 M V30 8 1 7 8 M V30 9 1 7 21 M V30 10 1 7 22 M V30 11 1 8 9 M V30 12 1 8 14 M V30 13 1 9 10 M V30 14 1 9 23 M V30 15 1 10 11 M V30 16 1 10 24 M V30 17 1 11 12 M V30 18 1 11 25 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 26 M V30 22 1 15 16 M V30 23 1 15 17 M V30 24 1 15 18 M V30 25 1 17 27 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,818.274231	-64.995851
6cfa825c862e3c61eb317be379a4f6cb394a925048efa390d4fc9219ce16d317	[H]OCC([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O.[H]OP(O)O[H]	[XYZ] 28 P2 H10 C8 I1 O7 O -0.946 1.141 2.701 P -1.428 1.056 1.263 O -0.860 1.946 0.159 O -3.097 1.195 1.160 C -1.215 -0.601 0.345 O -1.975 -1.636 1.007 C 0.225 -1.238 0.385 C 1.450 -0.582 -0.097 C 2.222 -0.859 -1.154 C 3.362 -0.109 -1.477 C 3.708 1.092 -0.780 C 3.043 1.311 0.430 I 3.357 2.791 1.952 C 1.894 0.461 0.732 P -1.845 -0.860 -1.420 O -1.236 -1.924 -2.260 O -1.630 0.616 -1.949 O -3.461 -1.063 -1.367 H -3.270 1.905 0.540 H -2.152 -1.542 1.948 H 0.390 -1.399 1.458 H 0.113 -2.230 0.066 H 2.034 -1.771 -1.725 H 4.111 -0.518 -2.139 H 4.511 1.757 -1.037 H 1.287 0.687 1.619 H -1.482 1.287 -1.210 H -3.711 -1.867 -0.835[\XYZ]	[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -0.9459 1.1408 2.7009 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4280 1.0560 1.2631 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.9458 0.1588 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0967 1.1953 1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 -0.6015 0.3446 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.9747 -1.6363 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 -1.2377 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -0.5822 -0.0974 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2218 -0.8590 -1.1538 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3619 -0.1095 -1.4771 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7081 1.0924 -0.7802 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0426 1.3111 0.4297 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3570 2.7915 1.9521 I 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 0.4605 0.7322 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8448 -0.8602 -1.4200 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -1.9242 -2.2603 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6298 0.6161 -1.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -1.0626 -1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 1.9054 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -1.5424 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.3993 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -2.2304 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -1.7706 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -0.5180 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 1.7572 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 0.6869 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 1.2872 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 -1.8671 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 19 1 0 5 6 1 0 5 7 1 0 6 20 1 0 7 8 1 0 7 21 1 0 7 22 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 14 1 0 14 26 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 27 1 0 18 28 1 0 M END [\V2000]	[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.945929 1.140765 2.700885 0 VAL=1 M V30 2 P -1.427965 1.056032 1.263131 0 M V30 3 O -0.859999 1.945819 0.158831 0 VAL=1 M V30 4 O -3.096703 1.195311 1.160275 0 M V30 5 C -1.215203 -0.601489 0.344606 0 VAL=2 M V30 6 O -1.974683 -1.636301 1.007239 0 M V30 7 C 0.224740 -1.237696 0.384831 0 M V30 8 C 1.449825 -0.582228 -0.097447 0 VAL=3 M V30 9 C 2.221789 -0.858997 -1.153828 0 VAL=3 M V30 10 C 3.361911 -0.109499 -1.477053 0 VAL=3 M V30 11 C 3.708141 1.092354 -0.780169 0 VAL=3 M V30 12 C 3.042580 1.311109 0.429675 0 VAL=3 M V30 13 I 3.357031 2.791498 1.952081 0 M V30 14 C 1.893642 0.460527 0.732194 0 VAL=3 M V30 15 P -1.844808 -0.860220 -1.419951 0 M V30 16 O -1.236045 -1.924218 -2.260254 0 VAL=1 M V30 17 O -1.629784 0.616118 -1.949360 0 M V30 18 O -3.461204 -1.062649 -1.367386 0 M V30 19 H -3.270409 1.905390 0.539635 0 M V30 20 H -2.152011 -1.542444 1.947954 0 M V30 21 H 0.389684 -1.399253 1.457744 0 M V30 22 H 0.113147 -2.230371 0.066361 0 M V30 23 H 2.034056 -1.770640 -1.724718 0 M V30 24 H 4.111391 -0.517982 -2.139043 0 M V30 25 H 4.510745 1.757199 -1.036857 0 M V30 26 H 1.287224 0.686879 1.618669 0 M V30 27 H -1.481697 1.287231 -1.210161 0 M V30 28 H -3.711150 -1.867083 -0.835000 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 19 M V30 5 1 5 6 M V30 6 1 5 7 M V30 7 1 6 20 M V30 8 1 7 8 M V30 9 1 7 21 M V30 10 1 7 22 M V30 11 1 8 9 M V30 12 1 8 14 M V30 13 1 9 10 M V30 14 1 9 23 M V30 15 1 10 11 M V30 16 1 10 24 M V30 17 1 11 12 M V30 18 1 11 25 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 26 M V30 22 1 15 16 M V30 23 1 15 17 M V30 24 1 15 18 M V30 25 1 17 27 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]	-1	-1,818.306071	-64.996852

72d4891ca7de2cbe0ce61dbb6e463b4a3094da8b40e48c7ec3e7b9063be94d0b

[H].[H].[H]COC1C([H])C([H])C2SC3C(O)NC([H])(C([H])([H])C4C([H])C([H])C([H])C([H])C4[H])C([H])([H])N([H])([H])C3C2C1[H]

[XYZ] 42 H18 C19 S1 N2 O2 C 6.633 -1.251 -1.317 O 5.308 -0.752 -1.641 C 4.489 -0.491 -0.527 C 4.850 -0.774 0.777 C 3.934 -0.562 1.792 C 2.727 0.003 1.506 S 1.403 0.360 2.635 C 0.415 0.930 1.365 C 1.023 0.802 0.116 C 2.322 0.255 0.165 C 3.239 0.022 -0.875 N 0.375 1.299 -1.128 C -0.731 2.234 -0.712 C -1.952 1.489 -0.115 C -2.124 0.060 -0.790 C -3.500 -0.482 -0.439 C -3.823 -0.792 0.945 C -5.115 -1.186 1.262 C -6.126 -1.326 0.179 C -5.750 -1.042 -1.203 C -4.475 -0.607 -1.552 N -2.065 1.488 1.309 C -1.063 1.189 2.068 O -1.066 1.052 3.273 H 7.334 -0.414 -0.904 H 6.976 -1.690 -2.392 H 6.616 -2.175 -0.519 H 5.830 -1.117 0.960 H 4.225 -0.673 2.874 H 3.034 0.177 -1.925 H 1.065 1.864 -1.668 H -0.053 0.522 -1.658 H -0.313 2.924 0.045 H -1.039 2.868 -1.632 H -2.819 2.053 -0.506 H -2.112 0.077 -1.887 H -1.344 -0.615 -0.362 H -3.135 -0.621 1.780 H -5.400 -1.431 2.302 H -7.115 -1.777 0.441 H -6.449 -1.185 -2.092 H -4.250 -0.460 -2.614[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 6.6326 -1.2515 -1.3171 C 0 0 0 0 0 2 0 0 0 0 0 0 5.3076 -0.7520 -1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -0.4908 -0.5266 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8499 -0.7738 0.7773 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9339 -0.5618 1.7915 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7272 0.0033 1.5061 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4033 0.3599 2.6350 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 0.9297 1.3654 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0230 0.8021 0.1165 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3219 0.2554 0.1647 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2395 0.0221 -0.8753 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3750 1.2990 -1.1277 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7309 2.2342 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 1.4887 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 0.0600 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 -0.4822 -0.4389 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8230 -0.7920 0.9454 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1148 -1.1859 1.2618 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.1259 -1.3256 0.1786 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7496 -1.0416 -1.2029 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4747 -0.6075 -1.5518 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0647 1.4881 1.3093 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.0629 1.1886 2.0676 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0660 1.0519 3.2735 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3340 -0.4144 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9764 -1.6899 -2.3922 H 0 0 0 0 0 15 0 0 0 0 0 0 6.6156 -2.1752 -0.5193 H 0 0 0 0 0 15 0 0 0 0 0 0 5.8300 -1.1173 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -0.6733 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 0.1768 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.8644 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 0.5225 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 2.9236 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 2.8676 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 2.0527 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 0.0767 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -0.6154 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -0.6212 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -1.4307 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1145 -1.7767 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4490 -1.1854 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 -0.4601 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 22 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 38 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.632639 -1.251452 -1.317118 0 VAL=2 M V30 2 O 5.307598 -0.752046 -1.641488 0 M V30 3 C 4.488968 -0.490813 -0.526589 0 VAL=3 M V30 4 C 4.849879 -0.773818 0.777334 0 VAL=3 M V30 5 C 3.933903 -0.561793 1.791508 0 VAL=3 M V30 6 C 2.727156 0.003265 1.506060 0 VAL=3 M V30 7 S 1.403295 0.359932 2.635024 0 M V30 8 C 0.415483 0.929744 1.365434 0 VAL=3 M V30 9 C 1.023027 0.802086 0.116477 0 VAL=3 M V30 10 C 2.321921 0.255374 0.164653 0 VAL=3 M V30 11 C 3.239452 0.022070 -0.875345 0 VAL=3 M V30 12 N 0.374958 1.299018 -1.127707 0 VAL=4 M V30 13 C -0.730937 2.234229 -0.711691 0 M V30 14 C -1.952422 1.488726 -0.114571 0 M V30 15 C -2.123573 0.060014 -0.790254 0 M V30 16 C -3.499653 -0.482194 -0.438885 0 VAL=3 M V30 17 C -3.823021 -0.792003 0.945358 0 VAL=3 M V30 18 C -5.114830 -1.185883 1.261821 0 VAL=3 M V30 19 C -6.125939 -1.325600 0.178611 0 VAL=3 M V30 20 C -5.749649 -1.041565 -1.202883 0 VAL=3 M V30 21 C -4.474722 -0.607493 -1.551754 0 VAL=3 M V30 22 N -2.064702 1.488057 1.309266 0 VAL=2 M V30 23 C -1.062900 1.188627 2.067590 0 VAL=3 M V30 24 O -1.065985 1.051949 3.273490 0 VAL=1 M V30 25 H 7.334021 -0.414359 -0.903926 0 M V30 26 H 6.976412 -1.689940 -2.392202 0 VAL=-1 M V30 27 H 6.615602 -2.175184 -0.519293 0 VAL=-1 M V30 28 H 5.830014 -1.117284 0.959917 0 M V30 29 H 4.225486 -0.673278 2.873640 0 M V30 30 H 3.033759 0.176787 -1.925295 0 M V30 31 H 1.065032 1.864402 -1.667576 0 M V30 32 H -0.053497 0.522475 -1.658352 0 M V30 33 H -0.313176 2.923551 0.044562 0 M V30 34 H -1.039143 2.867593 -1.631695 0 M V30 35 H -2.819162 2.052660 -0.505566 0 M V30 36 H -2.111657 0.076687 -1.886719 0 M V30 37 H -1.343649 -0.615447 -0.362189 0 M V30 38 H -3.134937 -0.621241 1.779849 0 M V30 39 H -5.400032 -1.430671 2.302323 0 M V30 40 H -7.114512 -1.776724 0.440980 0 M V30 41 H -6.449014 -1.185406 -2.092276 0 M V30 42 H -4.250458 -0.460052 -2.614012 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 2 3 M V30 4 1 3 4 M V30 5 1 3 11 M V30 6 1 4 5 M V30 7 1 4 28 M V30 8 1 5 6 M V30 9 1 5 29 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 12 M V30 17 1 10 11 M V30 18 1 11 30 M V30 19 1 12 13 M V30 20 1 12 31 M V30 21 1 12 32 M V30 22 1 13 14 M V30 23 1 13 33 M V30 24 1 13 34 M V30 25 1 14 15 M V30 26 1 14 22 M V30 27 1 14 35 M V30 28 1 15 16 M V30 29 1 15 36 M V30 30 1 15 37 M V30 31 1 16 17 M V30 32 1 16 21 M V30 33 1 17 18 M V30 34 1 17 38 M V30 35 1 18 19 M V30 36 1 18 39 M V30 37 1 19 20 M V30 38 1 19 40 M V30 39 1 20 21 M V30 40 1 20 41 M V30 41 1 21 42 M V30 42 1 22 23 M V30 43 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,392.938019

-69.225393

b6a237f407e4409e82f81fb1323709d5f2a9c25fb316250798c07a94bcf01587

[H]C1C([H])C([H])C(C([H])([H])C2([H])NC(O)C3SC4C([H])C([H])C(OC([H])([H])[H])C([H])C4C3N([H])([H])C2([H])[H])C([H])C1[H]

[XYZ] 42 H18 C19 S1 N2 O2 C 6.576 -1.206 -1.510 O 5.328 -0.534 -1.604 C 4.444 -0.436 -0.559 C 4.769 -0.877 0.715 C 3.854 -0.782 1.750 C 2.618 -0.153 1.547 S 1.284 0.090 2.658 C 0.292 0.783 1.432 C 0.974 0.839 0.243 C 2.271 0.260 0.237 C 3.195 0.142 -0.844 N 0.396 1.346 -1.063 C -0.740 2.261 -0.890 C -1.960 1.567 -0.222 C -1.999 0.075 -0.650 C -3.400 -0.493 -0.347 C -3.829 -0.577 0.981 C -5.098 -1.086 1.245 C -5.977 -1.373 0.161 C -5.551 -1.281 -1.154 C -4.263 -0.830 -1.384 N -1.977 1.818 1.188 C -1.053 1.327 1.987 O -1.103 1.317 3.228 H 7.354 -0.570 -0.980 H 6.867 -1.422 -2.594 H 6.436 -2.169 -0.952 H 5.744 -1.324 0.886 H 4.080 -1.226 2.715 H 2.969 0.388 -1.862 H 1.209 1.790 -1.504 H 0.165 0.564 -1.642 H -0.445 3.138 -0.305 H -1.039 2.632 -1.905 H -2.833 2.037 -0.659 H -1.829 -0.027 -1.757 H -1.227 -0.498 -0.151 H -3.106 -0.337 1.818 H -5.447 -1.202 2.273 H -7.009 -1.713 0.312 H -6.207 -1.551 -1.973 H -3.885 -0.805 -2.412[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 6.5765 -1.2059 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 -0.5342 -1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -0.4356 -0.5591 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7694 -0.8768 0.7146 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8540 -0.7819 1.7498 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6183 -0.1532 1.5465 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2837 0.0900 2.6578 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 0.7834 1.4324 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9743 0.8387 0.2433 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2707 0.2596 0.2371 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1952 0.1417 -0.8439 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3959 1.3460 -1.0627 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7396 2.2614 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 1.5672 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 0.0746 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 -0.4933 -0.3467 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8285 -0.5771 0.9813 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0977 -1.0865 1.2452 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9767 -1.3726 0.1608 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5511 -1.2813 -1.1539 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2627 -0.8296 -1.3836 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9774 1.8185 1.1881 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.0527 1.3271 1.9867 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1032 1.3175 3.2284 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3543 -0.5699 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 -1.4216 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -2.1691 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 -1.3239 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -1.2262 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 0.3876 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 1.7903 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 0.5639 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 3.1382 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 2.6317 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 2.0370 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -0.0269 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -0.4976 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 -0.3374 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 -1.2015 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 -1.7129 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2072 -1.5506 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 -0.8053 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 33 1 0 13 34 1 0 14 15 1 0 14 22 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 38 1 0 18 19 1 0 18 39 1 0 19 20 1 0 19 40 1 0 20 21 1 0 20 41 1 0 21 42 1 0 22 23 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.576453 -1.205948 -1.510191 0 M V30 2 O 5.327795 -0.534153 -1.603606 0 M V30 3 C 4.444301 -0.435646 -0.559097 0 VAL=3 M V30 4 C 4.769365 -0.876777 0.714583 0 VAL=3 M V30 5 C 3.854034 -0.781950 1.749813 0 VAL=3 M V30 6 C 2.618272 -0.153210 1.546529 0 VAL=3 M V30 7 S 1.283736 0.090046 2.657838 0 M V30 8 C 0.292430 0.783411 1.432400 0 VAL=3 M V30 9 C 0.974306 0.838705 0.243273 0 VAL=3 M V30 10 C 2.270708 0.259568 0.237149 0 VAL=3 M V30 11 C 3.195223 0.141744 -0.843850 0 VAL=3 M V30 12 N 0.395882 1.346014 -1.062710 0 VAL=4 M V30 13 C -0.739565 2.261360 -0.890229 0 M V30 14 C -1.959506 1.567233 -0.221904 0 M V30 15 C -1.998975 0.074631 -0.649806 0 M V30 16 C -3.399895 -0.493254 -0.346662 0 VAL=3 M V30 17 C -3.828550 -0.577106 0.981289 0 VAL=3 M V30 18 C -5.097682 -1.086469 1.245201 0 VAL=3 M V30 19 C -5.976729 -1.372614 0.160783 0 VAL=3 M V30 20 C -5.551129 -1.281314 -1.153893 0 VAL=3 M V30 21 C -4.262682 -0.829575 -1.383599 0 VAL=3 M V30 22 N -1.977377 1.818465 1.188067 0 VAL=2 M V30 23 C -1.052685 1.327076 1.986698 0 VAL=3 M V30 24 O -1.103159 1.317481 3.228350 0 VAL=1 M V30 25 H 7.354343 -0.569855 -0.979629 0 M V30 26 H 6.867461 -1.421586 -2.594073 0 M V30 27 H 6.435520 -2.169141 -0.952114 0 M V30 28 H 5.744159 -1.323909 0.886017 0 M V30 29 H 4.080257 -1.226179 2.715109 0 M V30 30 H 2.969311 0.387624 -1.861927 0 M V30 31 H 1.208713 1.790338 -1.503709 0 M V30 32 H 0.165439 0.563903 -1.642409 0 M V30 33 H -0.444875 3.138244 -0.304952 0 M V30 34 H -1.039319 2.631729 -1.905147 0 M V30 35 H -2.832867 2.036987 -0.658851 0 M V30 36 H -1.829299 -0.026914 -1.757222 0 M V30 37 H -1.226580 -0.497598 -0.151067 0 M V30 38 H -3.106368 -0.337447 1.817880 0 M V30 39 H -5.446992 -1.201541 2.272936 0 M V30 40 H -7.009087 -1.712861 0.311879 0 M V30 41 H -6.207200 -1.550597 -1.973440 0 M V30 42 H -3.884910 -0.805336 -2.411677 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 30 M V30 21 1 12 13 M V30 22 1 12 31 M V30 23 1 12 32 M V30 24 1 13 14 M V30 25 1 13 33 M V30 26 1 13 34 M V30 27 1 14 15 M V30 28 1 14 22 M V30 29 1 14 35 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 15 37 M V30 33 1 16 17 M V30 34 1 16 21 M V30 35 1 17 18 M V30 36 1 17 38 M V30 37 1 18 19 M V30 38 1 18 39 M V30 39 1 19 20 M V30 40 1 19 40 M V30 41 1 20 21 M V30 42 1 20 41 M V30 43 1 21 42 M V30 44 1 22 23 M V30 45 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,392.996951

-69.281768

ff90ff893b5d0912c9906429a8bbe175f0c21bdb9fd0cc37e01e9a9d36c2a414

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -0.160 -3.633 0.910 C -0.605 -2.277 1.217 C -1.298 -1.717 -0.039 O -0.366 -1.766 -1.113 C 0.100 -0.614 -1.789 C 1.352 0.041 -1.147 C 2.393 -1.050 -0.853 C 3.690 -0.450 -0.309 C 3.414 0.383 0.945 C 2.398 1.484 0.635 C 1.091 0.886 0.106 C -1.046 0.370 -2.047 C -1.814 0.636 -0.783 C -1.935 -0.362 0.187 C -2.685 -0.113 1.333 C -3.293 1.122 1.537 C -3.154 2.116 0.583 O -3.714 3.364 0.703 C -2.418 1.873 -0.581 O -2.297 2.855 -1.516 H 0.347 -3.600 0.031 H 0.484 -3.939 1.633 H 0.238 -1.631 1.502 H -1.308 -2.321 2.054 H -2.100 -2.427 -0.311 H 0.439 -1.001 -2.765 H 1.763 0.710 -1.918 H 2.604 -1.607 -1.771 H 1.983 -1.757 -0.125 H 4.152 0.184 -1.074 H 4.393 -1.254 -0.072 H 4.346 0.830 1.304 H 3.024 -0.264 1.738 H 2.816 2.169 -0.110 H 2.191 2.062 1.541 H 0.401 1.699 -0.130 H 0.633 0.276 0.890 H -0.662 1.303 -2.465 H -1.720 -0.075 -2.787 H -2.817 -0.883 2.084 H -3.874 1.307 2.433 H -4.208 3.439 1.530 H -2.777 3.636 -1.194[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.1595 -3.6334 0.9105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -2.2771 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -1.7169 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -1.7655 -1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -0.6144 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 0.0407 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -1.0504 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 -0.4498 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 0.3831 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 1.4840 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 0.8860 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 0.3695 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 0.6357 -0.7835 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9352 -0.3622 0.1870 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6851 -0.1126 1.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2930 1.1218 1.5371 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1538 2.1159 0.5830 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7141 3.3638 0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 1.8726 -0.5811 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2974 2.8549 -1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 -3.6002 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -3.9390 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -1.6312 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -2.3212 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -2.4274 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -1.0014 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 0.7097 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -1.6072 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 -1.7570 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 0.1837 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -1.2543 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 0.8302 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -0.2643 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 2.1691 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 2.0618 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 1.6994 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 0.2763 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 1.3031 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -0.0745 -2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -0.8833 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 1.3069 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 3.4393 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 3.6358 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.159540 -3.633434 0.910468 0 M V30 2 C -0.604845 -2.277096 1.216945 0 M V30 3 C -1.298036 -1.716909 -0.039215 0 M V30 4 O -0.366395 -1.765530 -1.113155 0 M V30 5 C 0.100087 -0.614427 -1.788594 0 M V30 6 C 1.351885 0.040687 -1.147214 0 M V30 7 C 2.392694 -1.050356 -0.852719 0 M V30 8 C 3.689803 -0.449761 -0.308523 0 M V30 9 C 3.414496 0.383149 0.944939 0 M V30 10 C 2.398395 1.484038 0.635468 0 M V30 11 C 1.091397 0.885953 0.106422 0 M V30 12 C -1.045854 0.369542 -2.046770 0 M V30 13 C -1.814009 0.635686 -0.783464 0 VAL=3 M V30 14 C -1.935153 -0.362248 0.186969 0 VAL=3 M V30 15 C -2.685082 -0.112636 1.333466 0 VAL=3 M V30 16 C -3.292971 1.121838 1.537054 0 VAL=3 M V30 17 C -3.153773 2.115906 0.583048 0 VAL=3 M V30 18 O -3.714092 3.363776 0.703496 0 M V30 19 C -2.418251 1.872620 -0.581086 0 VAL=3 M V30 20 O -2.297411 2.854942 -1.515977 0 M V30 21 H 0.346891 -3.600186 0.030754 0 M V30 22 H 0.483730 -3.938983 1.632608 0 M V30 23 H 0.238325 -1.631225 1.502129 0 M V30 24 H -1.307598 -2.321224 2.053719 0 M V30 25 H -2.100399 -2.427353 -0.310708 0 M V30 26 H 0.438652 -1.001386 -2.764559 0 M V30 27 H 1.763430 0.709687 -1.917815 0 M V30 28 H 2.604332 -1.607244 -1.770943 0 M V30 29 H 1.982549 -1.757014 -0.124617 0 M V30 30 H 4.151535 0.183742 -1.074184 0 M V30 31 H 4.392643 -1.254310 -0.071513 0 M V30 32 H 4.346125 0.830243 1.304486 0 M V30 33 H 3.023759 -0.264332 1.737886 0 M V30 34 H 2.816381 2.169106 -0.110469 0 M V30 35 H 2.190922 2.061786 1.541412 0 M V30 36 H 0.400570 1.699393 -0.130391 0 M V30 37 H 0.632599 0.276326 0.889896 0 M V30 38 H -0.662242 1.303111 -2.465286 0 M V30 39 H -1.719951 -0.074548 -2.787460 0 M V30 40 H -2.816747 -0.883315 2.083516 0 M V30 41 H -3.874487 1.306863 2.433381 0 M V30 42 H -4.207811 3.439349 1.530102 0 M V30 43 H -2.776553 3.635774 -1.193507 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-904.086294

-63.599339

4b9a3b7c194f60b626f476b4dd7cf7fb43eee52b9537662452bedeba28af8b03

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -0.977 -4.012 0.679 C -0.944 -2.589 1.060 C -1.269 -1.807 -0.187 O -0.118 -1.882 -1.047 C 0.156 -0.676 -1.867 C 1.350 0.119 -1.184 C 2.221 -1.048 -0.515 C 3.381 -0.309 0.173 C 3.024 1.030 0.900 C 2.416 2.101 0.029 C 1.064 1.448 -0.359 C -1.142 0.187 -2.038 C -1.740 0.492 -0.702 C -1.759 -0.501 0.236 C -2.372 -0.158 1.432 C -2.974 1.068 1.703 C -2.922 2.045 0.701 O -3.507 3.231 0.891 C -2.268 1.800 -0.503 O -1.865 2.666 -1.396 H -0.497 -4.154 -0.203 H -0.618 -4.567 1.431 H 0.002 -2.366 1.494 H -1.728 -2.453 1.784 H -2.143 -2.395 -0.631 H 0.460 -1.198 -2.805 H 1.948 0.542 -2.070 H 2.675 -1.806 -1.183 H 1.590 -1.458 0.239 H 4.094 0.043 -0.528 H 3.925 -0.915 0.879 H 4.005 1.416 1.286 H 2.360 0.977 1.758 H 3.034 2.485 -0.759 H 2.229 3.032 0.570 H 0.525 2.133 -1.038 H 0.453 1.236 0.529 H -0.884 1.093 -2.440 H -1.862 -0.342 -2.684 H -2.559 -0.893 2.220 H -3.433 1.354 2.604 H -3.841 3.506 1.739 H -2.467 3.370 -1.496[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.9766 -4.0118 0.6785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 -2.5891 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -1.8072 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -1.8817 -1.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1556 -0.6761 -1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.1186 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -1.0480 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -0.3091 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 1.0298 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 2.1007 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 1.4481 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 0.1872 -2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 0.4923 -0.7019 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7592 -0.5014 0.2363 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3717 -0.1583 1.4319 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9737 1.0678 1.7032 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9222 2.0450 0.7013 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5075 3.2312 0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2684 1.8000 -0.5032 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8649 2.6662 -1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 -4.1539 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -4.5667 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3664 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -2.4526 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -2.3947 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 -1.1980 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 0.5423 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -1.8061 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 -1.4580 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 0.0429 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -0.9151 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0047 1.4157 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 0.9769 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 2.4849 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 3.0317 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 2.1331 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 1.2356 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 1.0929 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -0.3421 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -0.8928 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 1.3541 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 3.5063 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 3.3698 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.976560 -4.011850 0.678512 0 M V30 2 C -0.944304 -2.589096 1.060233 0 M V30 3 C -1.268689 -1.807164 -0.187411 0 M V30 4 O -0.118407 -1.881718 -1.046702 0 M V30 5 C 0.155635 -0.676099 -1.867016 0 M V30 6 C 1.349604 0.118561 -1.184097 0 M V30 7 C 2.220679 -1.047965 -0.515265 0 M V30 8 C 3.380743 -0.309103 0.173012 0 M V30 9 C 3.023528 1.029838 0.900480 0 M V30 10 C 2.415629 2.100745 0.028514 0 M V30 11 C 1.063608 1.448082 -0.358514 0 M V30 12 C -1.141578 0.187154 -2.037618 0 M V30 13 C -1.739520 0.492298 -0.701905 0 VAL=3 M V30 14 C -1.759170 -0.501406 0.236344 0 VAL=3 M V30 15 C -2.371746 -0.158306 1.431884 0 VAL=3 M V30 16 C -2.973670 1.067820 1.703190 0 VAL=3 M V30 17 C -2.922209 2.045001 0.701319 0 VAL=3 M V30 18 O -3.507451 3.231163 0.891065 0 M V30 19 C -2.268434 1.799990 -0.503243 0 VAL=3 M V30 20 O -1.864876 2.666159 -1.395967 0 M V30 21 H -0.496729 -4.153880 -0.203008 0 M V30 22 H -0.618468 -4.566718 1.431458 0 M V30 23 H 0.002041 -2.366441 1.494384 0 M V30 24 H -1.727715 -2.452563 1.783644 0 M V30 25 H -2.143113 -2.394738 -0.631075 0 M V30 26 H 0.460262 -1.198044 -2.804531 0 M V30 27 H 1.947886 0.542324 -2.069894 0 M V30 28 H 2.675422 -1.806124 -1.182545 0 M V30 29 H 1.590072 -1.457988 0.238946 0 M V30 30 H 4.093964 0.042852 -0.527914 0 M V30 31 H 3.924821 -0.915068 0.878683 0 M V30 32 H 4.004731 1.415737 1.286299 0 M V30 33 H 2.359773 0.976917 1.758328 0 M V30 34 H 3.034037 2.484887 -0.759206 0 M V30 35 H 2.229132 3.031683 0.569783 0 M V30 36 H 0.524838 2.133138 -1.037871 0 M V30 37 H 0.453215 1.235611 0.529347 0 M V30 38 H -0.884044 1.092930 -2.439830 0 M V30 39 H -1.862304 -0.342093 -2.684198 0 M V30 40 H -2.558613 -0.892813 2.219657 0 M V30 41 H -3.432662 1.354090 2.603919 0 M V30 42 H -3.841097 3.506319 1.738665 0 M V30 43 H -2.467017 3.369830 -1.496394 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-903.990633

-63.510857

079b0791e029e28d48fdc08acfcb4a9e23d533867e0c18840f74b0e4e7c67858

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -0.321 -3.725 0.750 C -1.387 -2.767 1.083 C -1.490 -1.890 -0.189 O -0.198 -1.899 -0.867 C 0.070 -0.729 -1.596 C 1.372 0.078 -0.974 C 2.427 -0.924 -0.615 C 3.770 -0.206 -0.318 C 3.755 0.931 0.720 C 2.517 1.862 0.402 C 1.279 1.003 0.217 C -1.024 0.165 -1.982 C -1.948 0.557 -0.871 C -2.212 -0.561 0.034 C -2.860 -0.220 1.225 C -3.180 1.094 1.552 C -3.147 2.115 0.618 O -3.264 3.544 0.828 C -2.414 1.781 -0.639 O -2.220 2.852 -1.467 H 0.490 -3.238 0.424 H -0.082 -4.306 1.553 H -1.272 -2.184 2.040 H -2.301 -3.301 1.195 H -2.218 -2.456 -0.902 H 0.509 -1.183 -2.556 H 1.589 0.782 -1.797 H 2.555 -1.758 -1.379 H 1.976 -1.407 0.223 H 3.915 0.328 -1.273 H 4.653 -0.860 -0.172 H 4.709 1.453 0.558 H 3.578 0.561 1.710 H 2.551 2.338 -0.482 H 2.329 2.659 1.149 H 0.414 1.718 -0.011 H 1.081 0.473 1.129 H -0.693 1.074 -2.374 H -1.727 -0.335 -2.653 H -3.137 -0.971 1.960 H -3.458 1.438 2.534 H -3.992 3.450 1.556 H -2.019 3.613 -0.914[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.3209 -3.7249 0.7499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 -2.7669 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -1.8899 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -1.8992 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -0.7289 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 0.0783 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -0.9239 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 -0.2062 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 0.9312 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 1.8619 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.0030 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 0.1655 -1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 0.5568 -0.8710 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2121 -0.5612 0.0341 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8596 -0.2205 1.2250 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1805 1.0941 1.5516 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1472 2.1146 0.6182 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2644 3.5439 0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 1.7808 -0.6386 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2197 2.8516 -1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 -3.2383 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -4.3056 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -2.1839 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -3.3013 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -2.4561 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -1.1827 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 0.7821 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -1.7581 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -1.4072 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9151 0.3276 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -0.8599 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 1.4528 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 0.5607 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 2.3382 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 2.6589 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 1.7176 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 0.4733 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 1.0735 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -0.3351 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -0.9712 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 1.4375 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 3.4498 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 3.6129 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.320870 -3.724900 0.749905 0 M V30 2 C -1.387269 -2.766925 1.082843 0 M V30 3 C -1.489679 -1.889892 -0.189323 0 M V30 4 O -0.198156 -1.899166 -0.867199 0 M V30 5 C 0.070223 -0.728881 -1.595884 0 M V30 6 C 1.372362 0.078295 -0.974388 0 M V30 7 C 2.427045 -0.923899 -0.614631 0 M V30 8 C 3.769774 -0.206181 -0.317961 0 M V30 9 C 3.755256 0.931184 0.719755 0 M V30 10 C 2.516552 1.861856 0.402077 0 M V30 11 C 1.278742 1.002960 0.217332 0 M V30 12 C -1.024246 0.165474 -1.981818 0 M V30 13 C -1.947701 0.556782 -0.870999 0 VAL=3 M V30 14 C -2.212082 -0.561156 0.034142 0 VAL=3 M V30 15 C -2.859582 -0.220487 1.225038 0 VAL=3 M V30 16 C -3.180496 1.094070 1.551636 0 VAL=3 M V30 17 C -3.147215 2.114579 0.618153 0 VAL=3 M V30 18 O -3.264387 3.543944 0.827587 0 M V30 19 C -2.414142 1.780775 -0.638624 0 VAL=3 M V30 20 O -2.219730 2.851627 -1.466702 0 M V30 21 H 0.489656 -3.238338 0.424169 0 M V30 22 H -0.082466 -4.305619 1.552552 0 M V30 23 H -1.271526 -2.183889 2.039530 0 M V30 24 H -2.301325 -3.301300 1.194787 0 M V30 25 H -2.218443 -2.456131 -0.901694 0 M V30 26 H 0.508901 -1.182733 -2.555738 0 M V30 27 H 1.589255 0.782123 -1.797034 0 M V30 28 H 2.555200 -1.758136 -1.378524 0 M V30 29 H 1.975971 -1.407164 0.222606 0 M V30 30 H 3.915133 0.327625 -1.273093 0 M V30 31 H 4.653123 -0.859933 -0.172217 0 M V30 32 H 4.709262 1.452762 0.557584 0 M V30 33 H 3.577916 0.560715 1.710348 0 M V30 34 H 2.550565 2.338234 -0.481636 0 M V30 35 H 2.328742 2.658876 1.148814 0 M V30 36 H 0.414451 1.717650 -0.010948 0 M V30 37 H 1.081337 0.473268 1.129432 0 M V30 38 H -0.693417 1.073510 -2.374497 0 M V30 39 H -1.727177 -0.335089 -2.652649 0 M V30 40 H -3.137116 -0.971208 1.960460 0 M V30 41 H -3.457817 1.437537 2.533755 0 M V30 42 H -3.991734 3.449776 1.556364 0 M V30 43 H -2.018663 3.612862 -0.913792 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-903.968375

-63.486658

59e317c8dcee4fc673aeb4c7826047ed74f13f3709012783f7b888208ada191c

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -0.215 -3.571 1.078 C -1.205 -2.493 1.248 C -1.400 -1.786 -0.157 O -0.081 -1.543 -0.591 C 0.169 -0.740 -1.696 C 1.403 0.124 -1.228 C 2.534 -0.901 -1.064 C 3.765 -0.156 -0.512 C 3.207 0.575 0.748 C 2.148 1.676 0.410 C 0.847 0.965 -0.118 C -1.027 0.101 -2.019 C -1.785 0.510 -0.746 C -2.164 -0.546 0.038 C -3.063 -0.256 1.033 C -3.530 1.002 1.289 C -2.980 2.069 0.680 O -3.312 3.332 0.951 C -2.093 1.832 -0.415 O -1.729 2.854 -1.206 H 0.617 -3.057 0.868 H -0.155 -4.095 1.964 H -0.881 -1.875 2.021 H -2.152 -2.870 1.569 H -1.971 -2.418 -0.921 H 0.514 -1.336 -2.502 H 1.692 0.794 -2.033 H 2.662 -1.386 -2.001 H 2.166 -1.695 -0.374 H 4.133 0.525 -1.218 H 4.450 -0.934 -0.275 H 4.165 0.861 1.172 H 2.671 -0.091 1.382 H 2.500 2.424 -0.290 H 2.003 2.281 1.269 H 0.175 1.644 -0.568 H 0.357 0.431 0.738 H -0.621 0.946 -2.526 H -1.759 -0.340 -2.713 H -3.376 -0.961 1.818 H -4.102 1.086 2.183 H -3.780 3.457 1.777 H -1.838 3.765 -0.826[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.2152 -3.5711 1.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -2.4926 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -1.7859 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -1.5434 -0.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -0.7401 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 0.1237 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -0.9012 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 -0.1556 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 0.5754 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 1.6756 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 0.9653 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 0.1006 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 0.5097 -0.7458 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1644 -0.5462 0.0380 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0628 -0.2565 1.0333 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5301 1.0022 1.2889 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9795 2.0693 0.6800 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3124 3.3322 0.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 1.8319 -0.4153 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7293 2.8539 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -3.0568 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 -4.0951 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -1.8753 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -2.8700 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 -2.4181 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -1.3364 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.7943 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -1.3862 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 -1.6948 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 0.5245 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.9338 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1652 0.8611 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -0.0906 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 2.4240 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 2.2813 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 1.6442 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 0.4310 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 0.9464 -2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 -0.3398 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -0.9607 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 1.0857 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 3.4566 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 3.7647 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.215162 -3.571132 1.078007 0 M V30 2 C -1.205116 -2.492647 1.248023 0 M V30 3 C -1.399725 -1.785903 -0.156874 0 M V30 4 O -0.081034 -1.543355 -0.590732 0 M V30 5 C 0.169270 -0.740115 -1.696472 0 M V30 6 C 1.402868 0.123673 -1.228455 0 M V30 7 C 2.533529 -0.901246 -1.064280 0 M V30 8 C 3.764520 -0.155634 -0.512330 0 M V30 9 C 3.206534 0.575439 0.747654 0 M V30 10 C 2.148056 1.675585 0.409792 0 M V30 11 C 0.847242 0.965303 -0.117664 0 M V30 12 C -1.027303 0.100633 -2.019020 0 M V30 13 C -1.784834 0.509729 -0.745819 0 VAL=3 M V30 14 C -2.164415 -0.546241 0.038045 0 VAL=3 M V30 15 C -3.062833 -0.256462 1.033302 0 VAL=3 M V30 16 C -3.530113 1.002157 1.288936 0 VAL=3 M V30 17 C -2.979527 2.069277 0.680015 0 VAL=3 M V30 18 O -3.312424 3.332240 0.950838 0 M V30 19 C -2.093032 1.831912 -0.415314 0 VAL=3 M V30 20 O -1.729254 2.853883 -1.206292 0 M V30 21 H 0.616706 -3.056762 0.867871 0 M V30 22 H -0.154671 -4.095087 1.964087 0 M V30 23 H -0.880760 -1.875263 2.021392 0 M V30 24 H -2.151606 -2.870012 1.569007 0 M V30 25 H -1.970650 -2.418098 -0.920914 0 M V30 26 H 0.513536 -1.336410 -2.502153 0 M V30 27 H 1.691776 0.794301 -2.032608 0 M V30 28 H 2.662305 -1.386175 -2.000818 0 M V30 29 H 2.165677 -1.694818 -0.374193 0 M V30 30 H 4.132678 0.524509 -1.218020 0 M V30 31 H 4.449509 -0.933762 -0.274875 0 M V30 32 H 4.165189 0.861063 1.171527 0 M V30 33 H 2.670634 -0.090635 1.382326 0 M V30 34 H 2.499793 2.423988 -0.289857 0 M V30 35 H 2.003031 2.281285 1.269082 0 M V30 36 H 0.174791 1.644216 -0.568011 0 M V30 37 H 0.356576 0.430952 0.737861 0 M V30 38 H -0.620590 0.946425 -2.525537 0 M V30 39 H -1.758783 -0.339766 -2.712787 0 M V30 40 H -3.376243 -0.960657 1.818322 0 M V30 41 H -4.101788 1.085656 2.183111 0 M V30 42 H -3.780417 3.456567 1.777167 0 M V30 43 H -1.837889 3.764652 -0.826483 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-903.992132

-63.514091

ed9cc184852d3ee82bf045dc2ec4ba7f76b02fbe4efa797440bc450bf4df4b40

[H].[H]NC([H])([H])C1([H])OC([H])(C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C2C(O[H])C(O[H])C([H])C([H])C21

[XYZ] 43 H23 C16 N1 O3 N -0.546 -3.863 0.787 C -0.693 -2.467 1.205 C -1.250 -1.681 -0.040 O -0.180 -1.691 -0.973 C 0.146 -0.568 -1.743 C 1.384 0.154 -1.130 C 2.428 -0.959 -0.858 C 3.742 -0.293 -0.383 C 3.456 0.310 0.936 C 2.409 1.418 0.694 C 1.066 0.888 0.159 C -1.073 0.324 -2.076 C -1.793 0.622 -0.797 C -1.789 -0.292 0.276 C -2.500 -0.001 1.440 C -3.102 1.226 1.633 C -3.086 2.131 0.549 O -3.822 3.300 0.646 C -2.458 1.875 -0.651 O -2.519 2.801 -1.678 H 0.361 -3.758 0.112 H -0.354 -4.516 1.774 H 0.321 -1.991 1.478 H -1.436 -2.427 2.027 H -2.172 -2.264 -0.394 H 0.436 -1.012 -2.725 H 1.643 0.919 -1.859 H 2.573 -1.654 -1.730 H 2.019 -1.672 -0.113 H 4.064 0.485 -1.077 H 4.584 -0.990 -0.348 H 4.337 0.755 1.342 H 3.077 -0.411 1.714 H 2.809 2.113 -0.041 H 2.249 2.002 1.630 H 0.382 1.694 0.002 H 0.634 0.174 0.870 H -0.781 1.302 -2.504 H -1.708 -0.213 -2.756 H -2.591 -0.685 2.237 H -3.557 1.572 2.590 H -4.271 3.336 1.486 H -2.891 3.651 -1.319[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.5463 -3.8625 0.7871 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6932 -2.4665 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -1.6809 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 -1.6905 -0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 -0.5680 -1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 0.1539 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 -0.9595 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 -0.2927 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 0.3100 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 1.4180 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 0.8881 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 0.3241 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 0.6220 -0.7966 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7895 -0.2923 0.2760 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5000 -0.0007 1.4402 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1019 1.2260 1.6328 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0863 2.1305 0.5489 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8221 3.2999 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 1.8748 -0.6513 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5189 2.8013 -1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 -3.7577 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -4.5164 1.7738 H 0 0 0 0 0 15 0 0 0 0 0 0 0.3211 -1.9906 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -2.4269 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -2.2637 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -1.0122 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 0.9191 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 -1.6539 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 -1.6721 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 0.4850 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 -0.9896 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 0.7545 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 -0.4113 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 2.1126 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 2.0020 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 1.6941 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 0.1745 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 1.3019 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -0.2133 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -0.6850 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 1.5725 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2712 3.3362 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 3.6513 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.546291 -3.862513 0.787121 0 VAL=2 M V30 2 C -0.693217 -2.466525 1.205029 0 M V30 3 C -1.249984 -1.680912 -0.039900 0 M V30 4 O -0.180441 -1.690528 -0.972827 0 M V30 5 C 0.145821 -0.567965 -1.742714 0 M V30 6 C 1.384485 0.153942 -1.130149 0 M V30 7 C 2.428084 -0.959460 -0.858307 0 M V30 8 C 3.741976 -0.292733 -0.382912 0 M V30 9 C 3.455659 0.310037 0.936034 0 M V30 10 C 2.409170 1.417963 0.693698 0 M V30 11 C 1.065593 0.888093 0.159123 0 M V30 12 C -1.072702 0.324092 -2.075989 0 M V30 13 C -1.793489 0.621957 -0.796613 0 VAL=3 M V30 14 C -1.789485 -0.292260 0.276049 0 VAL=3 M V30 15 C -2.500042 -0.000685 1.440175 0 VAL=3 M V30 16 C -3.101871 1.226044 1.632823 0 VAL=3 M V30 17 C -3.086339 2.130526 0.548928 0 VAL=3 M V30 18 O -3.822101 3.299933 0.646392 0 M V30 19 C -2.458448 1.874838 -0.651295 0 VAL=3 M V30 20 O -2.518932 2.801303 -1.677989 0 M V30 21 H 0.360695 -3.757737 0.111604 0 M V30 22 H -0.354392 -4.516426 1.773826 0 VAL=-1 M V30 23 H 0.321079 -1.990629 1.477964 0 M V30 24 H -1.435799 -2.426940 2.026686 0 M V30 25 H -2.171801 -2.263747 -0.393567 0 M V30 26 H 0.436390 -1.012223 -2.725436 0 M V30 27 H 1.643199 0.919075 -1.858588 0 M V30 28 H 2.572764 -1.653892 -1.729564 0 M V30 29 H 2.018682 -1.672102 -0.113056 0 M V30 30 H 4.064312 0.484970 -1.076647 0 M V30 31 H 4.583698 -0.989610 -0.348308 0 M V30 32 H 4.336507 0.754516 1.342048 0 M V30 33 H 3.076720 -0.411338 1.713876 0 M V30 34 H 2.808543 2.112619 -0.041298 0 M V30 35 H 2.249220 2.002000 1.630425 0 M V30 36 H 0.381515 1.694073 0.001755 0 M V30 37 H 0.633525 0.174459 0.869571 0 M V30 38 H -0.780882 1.301897 -2.504404 0 M V30 39 H -1.708397 -0.213294 -2.755811 0 M V30 40 H -2.590990 -0.685000 2.236612 0 M V30 41 H -3.556825 1.572495 2.589646 0 M V30 42 H -4.271191 3.336158 1.486359 0 M V30 43 H -2.891332 3.651266 -1.319307 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 2 3 M V30 4 1 2 23 M V30 5 1 2 24 M V30 6 1 3 4 M V30 7 1 3 14 M V30 8 1 3 25 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 12 M V30 12 1 5 26 M V30 13 1 6 7 M V30 14 1 6 11 M V30 15 1 6 27 M V30 16 1 7 8 M V30 17 1 7 28 M V30 18 1 7 29 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 8 31 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 9 33 M V30 25 1 10 11 M V30 26 1 10 34 M V30 27 1 10 35 M V30 28 1 11 36 M V30 29 1 11 37 M V30 30 1 12 13 M V30 31 1 12 38 M V30 32 1 12 39 M V30 33 1 13 14 M V30 34 1 13 19 M V30 35 1 14 15 M V30 36 1 15 16 M V30 37 1 15 40 M V30 38 1 16 17 M V30 39 1 16 41 M V30 40 1 17 18 M V30 41 1 17 19 M V30 42 1 18 42 M V30 43 1 19 20 M V30 44 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-904.013578

-63.537742

c69a9d998d4fbfadfc949d7753ee2ed16538d7a75dfe8abf69897c2484138267

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -0.070 -3.579 0.938 C -0.521 -2.216 1.240 C -1.263 -1.725 -0.030 O -0.337 -1.799 -1.126 C 0.077 -0.661 -1.790 C 1.368 -0.004 -1.223 C 2.368 -1.135 -0.818 C 3.623 -0.632 -0.120 C 3.295 0.432 0.973 C 2.417 1.621 0.426 C 1.133 1.015 -0.112 C -1.061 0.339 -2.035 C -1.809 0.668 -0.774 C -1.948 -0.396 0.155 C -2.794 -0.172 1.224 C -3.449 1.015 1.484 C -3.179 2.078 0.657 O -3.698 3.354 0.750 C -2.382 1.911 -0.506 O -2.183 2.995 -1.351 H 0.414 -3.452 0.046 H 0.581 -3.888 1.638 H 0.305 -1.532 1.425 H -1.174 -2.296 2.147 H -2.007 -2.454 -0.338 H 0.287 -0.994 -2.823 H 1.845 0.513 -2.131 H 2.648 -1.709 -1.727 H 1.868 -1.849 -0.116 H 4.213 -0.148 -0.951 H 4.187 -1.504 0.305 H 4.205 0.847 1.427 H 2.794 -0.019 1.893 H 2.999 2.197 -0.352 H 2.231 2.367 1.248 H 0.422 1.767 -0.536 H 0.638 0.455 0.740 H -0.633 1.241 -2.555 H -1.754 -0.103 -2.787 H -2.920 -0.977 1.956 H -4.103 1.025 2.365 H -4.080 3.543 1.639 H -2.630 3.789 -1.083[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.0699 -3.5787 0.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 -2.2162 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 -1.7254 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 -1.7990 -1.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -0.6605 -1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 -0.0045 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -1.1354 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.6323 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 0.4322 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 1.6212 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 1.0151 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 0.3390 -2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 0.6676 -0.7744 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9479 -0.3959 0.1554 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7936 -0.1724 1.2241 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4490 1.0146 1.4840 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1787 2.0784 0.6568 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6983 3.3541 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 1.9108 -0.5058 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1828 2.9947 -1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 -3.4521 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -3.8879 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 -1.5324 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 -2.2962 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -2.4539 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -0.9935 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 0.5126 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -1.7087 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -1.8495 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 -0.1485 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -1.5036 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 0.8468 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -0.0187 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 2.1967 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 2.3671 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 1.7673 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 0.4552 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 1.2411 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 -0.1030 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 -0.9768 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 1.0251 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 3.5431 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 3.7892 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.069888 -3.578704 0.937717 0 M V30 2 C -0.521190 -2.216183 1.240340 0 M V30 3 C -1.263286 -1.725412 -0.029513 0 M V30 4 O -0.337365 -1.798951 -1.126496 0 M V30 5 C 0.077460 -0.660546 -1.790396 0 M V30 6 C 1.368135 -0.004463 -1.222895 0 M V30 7 C 2.368415 -1.135435 -0.817673 0 M V30 8 C 3.622562 -0.632284 -0.120090 0 M V30 9 C 3.294581 0.432153 0.972582 0 M V30 10 C 2.416859 1.621191 0.425878 0 M V30 11 C 1.132594 1.015051 -0.112454 0 M V30 12 C -1.060944 0.338993 -2.035140 0 M V30 13 C -1.808817 0.667617 -0.774431 0 VAL=3 M V30 14 C -1.947858 -0.395925 0.155432 0 VAL=3 M V30 15 C -2.793635 -0.172445 1.224084 0 VAL=3 M V30 16 C -3.449032 1.014648 1.483951 0 VAL=3 M V30 17 C -3.178736 2.078384 0.656799 0 VAL=3 M V30 18 O -3.698289 3.354136 0.749668 0 M V30 19 C -2.382497 1.910848 -0.505752 0 VAL=3 M V30 20 O -2.182804 2.994747 -1.350979 0 M V30 21 H 0.414248 -3.452100 0.046114 0 M V30 22 H 0.580602 -3.887920 1.637901 0 M V30 23 H 0.305260 -1.532382 1.425438 0 M V30 24 H -1.174312 -2.296225 2.147308 0 M V30 25 H -2.006949 -2.453935 -0.338120 0 M V30 26 H 0.287217 -0.993518 -2.822631 0 M V30 27 H 1.844986 0.512627 -2.131266 0 M V30 28 H 2.648452 -1.708661 -1.727281 0 M V30 29 H 1.868335 -1.849476 -0.116045 0 M V30 30 H 4.213315 -0.148472 -0.950522 0 M V30 31 H 4.186881 -1.503641 0.305423 0 M V30 32 H 4.205280 0.846772 1.427314 0 M V30 33 H 2.794382 -0.018664 1.892786 0 M V30 34 H 2.999083 2.196733 -0.351516 0 M V30 35 H 2.230750 2.367083 1.248188 0 M V30 36 H 0.422423 1.767346 -0.536255 0 M V30 37 H 0.637613 0.455231 0.739950 0 M V30 38 H -0.633358 1.241109 -2.555490 0 M V30 39 H -1.753866 -0.102982 -2.786926 0 M V30 40 H -2.920288 -0.976777 1.955702 0 M V30 41 H -4.103041 1.025131 2.364503 0 M V30 42 H -4.079918 3.543124 1.639193 0 M V30 43 H -2.629594 3.789242 -1.082799 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-904.052124

-63.567583

972e796264325965e28a4ccc59a2ce0242e18aa4e16b5fd2f23e71db2cc4a62c

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N 0.008 -3.456 0.951 C -0.507 -2.092 1.238 C -1.292 -1.636 -0.019 O -0.507 -1.732 -1.169 C 0.096 -0.616 -1.769 C 1.379 -0.020 -1.148 C 2.419 -1.102 -0.880 C 3.737 -0.509 -0.415 C 3.521 0.158 0.904 C 2.514 1.277 0.738 C 1.173 0.741 0.144 C -0.929 0.486 -1.965 C -1.725 0.735 -0.727 C -1.907 -0.260 0.199 C -2.749 -0.098 1.280 C -3.338 1.140 1.535 C -3.241 2.113 0.613 O -4.024 3.302 0.586 C -2.469 1.905 -0.524 O -2.404 2.792 -1.530 H 0.517 -3.279 0.089 H 0.737 -3.680 1.642 H 0.263 -1.317 1.437 H -1.273 -2.145 2.049 H -2.148 -2.353 -0.188 H 0.350 -0.910 -2.777 H 1.831 0.701 -1.836 H 2.543 -1.751 -1.722 H 1.999 -1.821 -0.153 H 4.049 0.197 -1.195 H 4.541 -1.320 -0.321 H 4.406 0.721 1.312 H 3.129 -0.488 1.700 H 2.868 2.087 -0.007 H 2.322 1.704 1.731 H 0.562 1.636 -0.023 H 0.662 0.080 0.894 H -0.405 1.413 -2.332 H -1.608 0.268 -2.785 H -2.965 -1.048 1.855 H -3.965 1.273 2.449 H -4.557 3.498 1.406 H -2.842 3.637 -1.242[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 0.0084 -3.4565 0.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -2.0917 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -1.6363 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 -1.7323 -1.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -0.6157 -1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -0.0203 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 -1.1023 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 -0.5093 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 0.1576 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.2770 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 0.7408 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.4863 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 0.7347 -0.7271 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9072 -0.2603 0.1986 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7494 -0.0975 1.2798 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3381 1.1398 1.5347 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2408 2.1130 0.6135 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0243 3.3020 0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 1.9055 -0.5242 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4038 2.7915 -1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -3.2794 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 -3.6801 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 -1.3167 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -2.1451 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -2.3531 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 -0.9101 -2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 0.7015 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 -1.7510 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 -1.8210 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 0.1968 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.3195 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 0.7210 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -0.4876 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.0869 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 1.7038 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 1.6356 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 0.0801 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 1.4133 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 0.2676 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 -1.0476 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 1.2727 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 3.4984 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8416 3.6369 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.008412 -3.456453 0.951020 0 M V30 2 C -0.507110 -2.091681 1.237946 0 M V30 3 C -1.292051 -1.636327 -0.018873 0 M V30 4 O -0.506565 -1.732302 -1.168925 0 M V30 5 C 0.095548 -0.615738 -1.769308 0 M V30 6 C 1.379264 -0.020300 -1.148119 0 M V30 7 C 2.419229 -1.102291 -0.879984 0 M V30 8 C 3.736527 -0.509285 -0.415004 0 M V30 9 C 3.521077 0.157579 0.904218 0 M V30 10 C 2.513919 1.276995 0.737663 0 M V30 11 C 1.173227 0.740789 0.143667 0 M V30 12 C -0.928818 0.486336 -1.964518 0 M V30 13 C -1.725478 0.734728 -0.727108 0 VAL=3 M V30 14 C -1.907240 -0.260345 0.198596 0 VAL=3 M V30 15 C -2.749359 -0.097515 1.279847 0 VAL=3 M V30 16 C -3.338148 1.139783 1.534709 0 VAL=3 M V30 17 C -3.240770 2.113017 0.613450 0 VAL=3 M V30 18 O -4.024323 3.301968 0.585615 0 M V30 19 C -2.469360 1.905476 -0.524218 0 VAL=3 M V30 20 O -2.403791 2.791545 -1.530418 0 M V30 21 H 0.517463 -3.279390 0.088756 0 M V30 22 H 0.736569 -3.680102 1.641901 0 M V30 23 H 0.262568 -1.316720 1.437173 0 M V30 24 H -1.272614 -2.145057 2.049093 0 M V30 25 H -2.148125 -2.353070 -0.187578 0 M V30 26 H 0.349705 -0.910133 -2.777487 0 M V30 27 H 1.830582 0.701484 -1.836082 0 M V30 28 H 2.543094 -1.750960 -1.721721 0 M V30 29 H 1.998719 -1.821026 -0.152800 0 M V30 30 H 4.049385 0.196812 -1.194546 0 M V30 31 H 4.541139 -1.319523 -0.320587 0 M V30 32 H 4.406033 0.720953 1.311730 0 M V30 33 H 3.129458 -0.487622 1.699831 0 M V30 34 H 2.867977 2.086864 -0.007190 0 M V30 35 H 2.321679 1.703791 1.730807 0 M V30 36 H 0.562283 1.635650 -0.023470 0 M V30 37 H 0.661839 0.080068 0.894222 0 M V30 38 H -0.404797 1.413267 -2.332080 0 M V30 39 H -1.608312 0.267564 -2.784500 0 M V30 40 H -2.964797 -1.047574 1.855162 0 M V30 41 H -3.965452 1.272670 2.448582 0 M V30 42 H -4.557120 3.498398 1.405865 0 M V30 43 H -2.841560 3.636908 -1.242065 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-904.038761

-63.555613

b8bdaeb6631120d669cedc004bca5d8e0b9c7efdcfb431d2177fbb0c0eb7a0e6

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -0.791 -1.219 2.412 C -1.077 -2.174 1.345 C -1.092 -1.432 -0.002 O 0.235 -0.966 -0.208 C 0.404 0.266 -0.883 C 1.917 0.518 -1.020 C 2.491 -0.434 -2.085 C 4.006 -0.571 -1.928 C 4.357 -1.272 -0.605 C 3.282 -1.031 0.464 C 2.662 0.360 0.321 C -0.322 1.379 -0.111 C -1.781 1.010 -0.015 C -2.141 -0.341 -0.005 C -3.485 -0.699 0.027 C -4.482 0.266 0.062 C -4.132 1.608 0.066 O -5.086 2.574 0.100 C -2.781 1.975 0.024 O -2.531 3.327 0.023 H -0.624 -1.731 3.271 H 0.068 -0.736 2.165 H -2.052 -2.635 1.525 H -0.313 -2.964 1.299 H -1.339 -2.160 -0.798 H -0.039 0.205 -1.895 H 2.043 1.552 -1.371 H 2.026 -1.420 -1.987 H 2.252 -0.050 -3.081 H 4.461 0.425 -1.956 H 4.413 -1.142 -2.767 H 4.457 -2.349 -0.773 H 5.324 -0.903 -0.250 H 3.726 -1.132 1.459 H 2.492 -1.782 0.377 H 1.974 0.529 1.154 H 3.451 1.117 0.389 H 0.107 1.475 0.892 H -0.189 2.333 -0.631 H -3.762 -1.748 0.021 H -5.528 -0.013 0.088 H -4.641 3.437 0.096 H -1.582 3.504 0.006[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.7910 -1.2189 2.4116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 -2.1737 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -1.4319 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 -0.9658 -0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 0.2665 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 0.5181 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -0.4345 -2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 -0.5707 -1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 -1.2717 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 -1.0310 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 0.3603 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 1.3787 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 1.0100 -0.0149 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1409 -0.3406 -0.0048 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4846 -0.6994 0.0267 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4818 0.2663 0.0619 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1324 1.6079 0.0663 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0859 2.5739 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 1.9751 0.0241 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5312 3.3271 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -1.7315 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -0.7361 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -2.6346 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -2.9643 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -2.1601 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 0.2050 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 1.5516 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 -1.4202 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -0.0505 -3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4611 0.4254 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -1.1416 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4570 -2.3486 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 -0.9030 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -1.1316 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -1.7824 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 0.5293 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 1.1170 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 1.4749 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 2.3333 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 -1.7480 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 -0.0126 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 3.4374 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 3.5045 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.790977 -1.218856 2.411598 0 M V30 2 C -1.076895 -2.173676 1.344873 0 M V30 3 C -1.091790 -1.431945 -0.001843 0 M V30 4 O 0.235259 -0.965763 -0.207828 0 M V30 5 C 0.403622 0.266481 -0.882683 0 M V30 6 C 1.916580 0.518050 -1.020405 0 M V30 7 C 2.491253 -0.434471 -2.084916 0 M V30 8 C 4.006160 -0.570695 -1.927822 0 M V30 9 C 4.356709 -1.271734 -0.605483 0 M V30 10 C 3.281774 -1.030976 0.463749 0 M V30 11 C 2.662418 0.360332 0.320958 0 M V30 12 C -0.321894 1.378655 -0.110699 0 M V30 13 C -1.780949 1.010017 -0.014892 0 VAL=3 M V30 14 C -2.140894 -0.340584 -0.004763 0 VAL=3 M V30 15 C -3.484637 -0.699374 0.026680 0 VAL=3 M V30 16 C -4.481848 0.266313 0.061862 0 VAL=3 M V30 17 C -4.132370 1.607873 0.066302 0 VAL=3 M V30 18 O -5.085872 2.573924 0.100157 0 M V30 19 C -2.781055 1.975111 0.024081 0 VAL=3 M V30 20 O -2.531248 3.327058 0.022637 0 M V30 21 H -0.623729 -1.731454 3.270763 0 M V30 22 H 0.068179 -0.736128 2.164507 0 M V30 23 H -2.052477 -2.634614 1.524722 0 M V30 24 H -0.312830 -2.964337 1.299277 0 M V30 25 H -1.338593 -2.160128 -0.797580 0 M V30 26 H -0.038823 0.204975 -1.895376 0 M V30 27 H 2.042914 1.551571 -1.370760 0 M V30 28 H 2.025629 -1.420234 -1.986961 0 M V30 29 H 2.252048 -0.050463 -3.081179 0 M V30 30 H 4.461092 0.425365 -1.955678 0 M V30 31 H 4.413293 -1.141626 -2.767256 0 M V30 32 H 4.456978 -2.348576 -0.772627 0 M V30 33 H 5.323858 -0.902953 -0.249589 0 M V30 34 H 3.725797 -1.131589 1.458584 0 M V30 35 H 2.491869 -1.782395 0.376902 0 M V30 36 H 1.974401 0.529350 1.153974 0 M V30 37 H 3.451042 1.117021 0.389026 0 M V30 38 H 0.107054 1.474860 0.891573 0 M V30 39 H -0.188689 2.333273 -0.630619 0 M V30 40 H -3.761824 -1.747979 0.020724 0 M V30 41 H -5.527705 -0.012577 0.087620 0 M V30 42 H -4.640963 3.437443 0.096473 0 M V30 43 H -1.581591 3.504477 0.006224 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-904.082397

-63.595086

bc6c6f8ecc1b8e175217e2e670a43c61f0329c6d39fa967a8d1fcc65088b1d2d

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -1.478 -2.050 2.178 C -1.249 -2.482 0.869 C -1.107 -1.300 -0.195 O 0.215 -0.736 -0.024 C 0.445 0.246 -1.012 C 1.983 0.377 -1.107 C 2.389 -0.974 -1.735 C 3.925 -0.955 -1.792 C 4.661 -0.579 -0.442 C 3.606 -0.529 0.627 C 2.742 0.697 0.196 C -0.397 1.447 -0.738 C -1.753 0.963 -0.273 C -2.182 -0.305 0.036 C -3.504 -0.647 0.449 C -4.434 0.380 0.589 C -4.045 1.697 0.371 O -5.028 2.637 0.438 C -2.705 1.999 -0.067 O -2.357 3.370 -0.240 H -1.649 -2.902 2.644 H -0.640 -1.634 2.447 H -2.001 -3.178 0.552 H -0.394 -3.095 0.843 H -1.182 -1.685 -1.270 H 0.212 -0.207 -1.972 H 2.391 0.966 -1.969 H 1.917 -1.810 -1.259 H 2.154 -0.968 -2.819 H 4.026 -0.187 -2.521 H 4.329 -1.930 -2.065 H 5.572 -1.122 -0.250 H 5.075 0.408 -0.424 H 4.029 -0.270 1.582 H 3.050 -1.437 0.799 H 1.923 0.793 0.911 H 3.377 1.523 0.146 H 0.047 2.046 0.074 H -0.492 2.034 -1.665 H -3.738 -1.642 0.813 H -5.477 0.147 0.798 H -4.571 3.507 0.317 H -1.557 3.456 -0.769[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -1.4785 -2.0505 2.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -2.4820 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.3005 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -0.7356 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 0.2465 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 0.3773 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -0.9735 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 -0.9551 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 -0.5789 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -0.5285 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 0.6972 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 1.4469 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 0.9631 -0.2733 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1816 -0.3049 0.0355 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5039 -0.6468 0.4488 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4341 0.3797 0.5889 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0450 1.6965 0.3706 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0284 2.6366 0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.9986 -0.0670 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3572 3.3702 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -2.9022 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 -1.6341 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -3.1784 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -3.0946 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -1.6846 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -0.2073 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 0.9663 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -1.8102 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 -0.9676 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 -0.1869 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 -1.9302 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 -1.1216 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 0.4077 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 -0.2704 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -1.4374 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 0.7927 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 1.5235 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 2.0462 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 2.0340 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -1.6419 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4768 0.1472 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 3.5070 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 3.4562 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.478479 -2.050492 2.177896 0 M V30 2 C -1.249330 -2.482027 0.868652 0 M V30 3 C -1.107352 -1.300484 -0.195007 0 M V30 4 O 0.214534 -0.735563 -0.023790 0 M V30 5 C 0.445455 0.246491 -1.011880 0 M V30 6 C 1.982866 0.377274 -1.106857 0 M V30 7 C 2.389203 -0.973535 -1.735029 0 M V30 8 C 3.924910 -0.955136 -1.792182 0 M V30 9 C 4.660747 -0.578874 -0.442391 0 M V30 10 C 3.605628 -0.528514 0.626537 0 M V30 11 C 2.741984 0.697247 0.195899 0 M V30 12 C -0.397428 1.446858 -0.737699 0 M V30 13 C -1.752513 0.963126 -0.273316 0 VAL=3 M V30 14 C -2.181567 -0.304909 0.035502 0 VAL=3 M V30 15 C -3.503908 -0.646752 0.448767 0 VAL=3 M V30 16 C -4.434145 0.379670 0.588877 0 VAL=3 M V30 17 C -4.045000 1.696541 0.370562 0 VAL=3 M V30 18 O -5.028394 2.636583 0.438383 0 M V30 19 C -2.705183 1.998585 -0.066952 0 VAL=3 M V30 20 O -2.357162 3.370197 -0.239730 0 M V30 21 H -1.648754 -2.902160 2.643812 0 M V30 22 H -0.640492 -1.634105 2.446592 0 M V30 23 H -2.001090 -3.178435 0.552132 0 M V30 24 H -0.394196 -3.094552 0.842928 0 M V30 25 H -1.181803 -1.684566 -1.270015 0 M V30 26 H 0.211814 -0.207344 -1.971592 0 M V30 27 H 2.391395 0.966288 -1.968507 0 M V30 28 H 1.916657 -1.810234 -1.258541 0 M V30 29 H 2.154454 -0.967619 -2.818724 0 M V30 30 H 4.026483 -0.186897 -2.521227 0 M V30 31 H 4.328657 -1.930234 -2.065207 0 M V30 32 H 5.572328 -1.121611 -0.250266 0 M V30 33 H 5.074994 0.407680 -0.423517 0 M V30 34 H 4.028646 -0.270409 1.582316 0 M V30 35 H 3.050287 -1.437397 0.799375 0 M V30 36 H 1.923362 0.792667 0.911025 0 M V30 37 H 3.377109 1.523467 0.145689 0 M V30 38 H 0.046878 2.046151 0.073506 0 M V30 39 H -0.491670 2.033984 -1.665036 0 M V30 40 H -3.738053 -1.641883 0.812518 0 M V30 41 H -5.476770 0.147184 0.797707 0 M V30 42 H -4.570984 3.507009 0.317168 0 M V30 43 H -1.557447 3.456221 -0.769201 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-903.993353

-63.509989

9c14d556e97ce6f76b0b8c555d4a0eb16e852d03b0e55ec534e360f7280ffddb

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -0.559 -1.568 2.522 C -1.206 -2.255 1.427 C -1.203 -1.417 0.093 O 0.117 -0.978 -0.253 C 0.291 0.295 -0.847 C 1.897 0.577 -0.915 C 2.402 -0.376 -1.974 C 3.869 -0.738 -2.065 C 4.605 -0.977 -0.789 C 3.675 -0.907 0.476 C 2.620 0.219 0.472 C -0.387 1.359 0.032 C -1.883 1.008 -0.098 C -2.234 -0.365 -0.105 C -3.535 -0.676 0.150 C -4.406 0.423 0.103 C -4.081 1.669 -0.136 O -5.126 2.602 -0.141 C -2.775 2.041 -0.073 O -2.434 3.391 0.022 H -0.411 -2.252 3.275 H 0.331 -1.219 2.215 H -2.269 -2.506 1.589 H -0.591 -3.095 1.367 H -1.559 -2.321 -0.550 H -0.117 0.249 -1.882 H 2.164 1.631 -1.045 H 1.863 -1.277 -1.707 H 2.118 0.065 -2.880 H 4.366 -0.364 -2.959 H 3.638 -1.806 -2.389 H 5.044 -1.943 -0.887 H 5.490 -0.354 -0.643 H 4.304 -0.860 1.408 H 3.168 -1.851 0.532 H 1.949 -0.059 1.253 H 3.156 1.108 0.599 H -0.116 1.263 1.083 H -0.094 2.370 -0.332 H -3.879 -1.667 -0.004 H -5.480 0.086 0.012 H -4.787 3.235 0.469 H -1.691 3.619 0.594[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.5591 -1.5684 2.5223 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -2.2550 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -1.4171 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 -0.9782 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 0.2954 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 0.5775 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 -0.3760 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 -0.7380 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -0.9774 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -0.9070 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 0.2189 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 1.3591 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 1.0082 -0.0977 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2342 -0.3654 -0.1049 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5355 -0.6764 0.1499 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4055 0.4231 0.1027 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0809 1.6689 -0.1362 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1256 2.6020 -0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 2.0407 -0.0729 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4335 3.3906 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -2.2520 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -1.2191 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -2.5060 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -3.0951 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -2.3215 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 0.2490 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 1.6312 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -1.2768 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 0.0646 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 -0.3641 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -1.8058 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 -1.9427 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 -0.3538 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 -0.8602 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -1.8508 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 -0.0587 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 1.1076 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 1.2634 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 2.3702 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -1.6675 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4802 0.0857 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 3.2350 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 3.6187 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.559087 -1.568443 2.522291 0 M V30 2 C -1.206196 -2.255003 1.427318 0 M V30 3 C -1.202883 -1.417060 0.093275 0 M V30 4 O 0.116580 -0.978234 -0.253320 0 M V30 5 C 0.290908 0.295361 -0.847462 0 M V30 6 C 1.896852 0.577474 -0.914748 0 M V30 7 C 2.401820 -0.375991 -1.973910 0 M V30 8 C 3.868734 -0.737969 -2.064965 0 M V30 9 C 4.604790 -0.977398 -0.789233 0 M V30 10 C 3.675237 -0.906954 0.475520 0 M V30 11 C 2.619637 0.218887 0.472225 0 M V30 12 C -0.387138 1.359059 0.031792 0 M V30 13 C -1.882717 1.008170 -0.097667 0 VAL=3 M V30 14 C -2.234201 -0.365406 -0.104914 0 VAL=3 M V30 15 C -3.535468 -0.676411 0.149883 0 VAL=3 M V30 16 C -4.405511 0.423111 0.102668 0 VAL=3 M V30 17 C -4.080872 1.668893 -0.136244 0 VAL=3 M V30 18 O -5.125584 2.601958 -0.140944 0 M V30 19 C -2.775500 2.040745 -0.072877 0 VAL=3 M V30 20 O -2.433546 3.390623 0.021701 0 M V30 21 H -0.411311 -2.252013 3.275253 0 M V30 22 H 0.331083 -1.219133 2.214854 0 M V30 23 H -2.269087 -2.506014 1.589239 0 M V30 24 H -0.590702 -3.095066 1.367412 0 M V30 25 H -1.559188 -2.321457 -0.550127 0 M V30 26 H -0.116561 0.248983 -1.881630 0 M V30 27 H 2.164027 1.631214 -1.044848 0 M V30 28 H 1.862860 -1.276849 -1.706532 0 M V30 29 H 2.118165 0.064626 -2.880365 0 M V30 30 H 4.366196 -0.364126 -2.959115 0 M V30 31 H 3.638451 -1.805824 -2.389220 0 M V30 32 H 5.043606 -1.942663 -0.886613 0 M V30 33 H 5.490110 -0.353841 -0.643343 0 M V30 34 H 4.303844 -0.860205 1.408035 0 M V30 35 H 3.167574 -1.850803 0.531948 0 M V30 36 H 1.949389 -0.058694 1.253491 0 M V30 37 H 3.155887 1.107582 0.599460 0 M V30 38 H -0.116299 1.263441 1.083263 0 M V30 39 H -0.094030 2.370205 -0.332261 0 M V30 40 H -3.878731 -1.667470 -0.004375 0 M V30 41 H -5.480156 0.085675 0.011562 0 M V30 42 H -4.786717 3.235048 0.469084 0 M V30 43 H -1.691287 3.618729 0.593527 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-903.9488

-63.473028

8567fcde84adf327c05d838306bed7e923917fe06252360dd4dbde06c5e7c7bf

[H].[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N 0.090 -1.393 2.380 C -1.190 -1.952 1.796 C -1.447 -1.660 0.150 O -0.252 -1.443 -0.601 C 0.165 -0.103 -0.786 C 1.625 0.135 -1.059 C 2.450 -0.750 -2.013 C 3.860 -0.090 -2.120 C 4.504 -0.539 -0.698 C 3.585 -0.593 0.502 C 2.376 0.274 0.277 C -0.275 0.926 0.370 C -1.810 0.891 0.238 C -2.254 -0.382 0.070 C -3.603 -0.521 -0.306 C -4.488 0.534 -0.429 C -4.004 1.792 -0.205 O -4.900 2.812 -0.393 C -2.639 2.012 0.081 O -2.218 3.191 0.570 H -0.213 -0.719 3.047 H 0.637 -2.085 2.804 H -2.070 -1.543 2.348 H -1.221 -3.021 1.884 H -1.938 -2.596 -0.157 H -0.307 0.381 -1.797 H 1.665 1.105 -1.556 H 2.547 -1.751 -1.654 H 1.887 -0.880 -2.959 H 3.755 0.981 -2.286 H 4.463 -0.430 -2.936 H 4.856 -1.542 -0.801 H 5.340 0.133 -0.386 H 4.208 -0.220 1.310 H 3.211 -1.601 0.612 H 1.718 0.172 1.147 H 2.722 1.332 0.316 H -0.074 0.459 1.361 H 0.296 1.835 0.306 H -3.946 -1.513 -0.614 H -5.539 0.601 -0.814 H -4.672 3.625 0.213 H -1.436 3.002 1.132[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 0.0903 -1.3934 2.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -1.9525 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -1.6605 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -1.4432 -0.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 -0.1027 -0.7856 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6251 0.1345 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -0.7501 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -0.0905 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 -0.5393 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -0.5925 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 0.2736 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 0.9261 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 0.8908 0.2381 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2541 -0.3821 0.0697 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6029 -0.5206 -0.3060 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4881 0.5339 -0.4294 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0039 1.7917 -0.2053 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9001 2.8122 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 2.0123 0.0813 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2179 3.1912 0.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -0.7189 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 -2.0852 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 -1.5431 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -3.0211 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -2.5959 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 0.3809 -1.7969 H 0 0 0 0 0 15 0 0 0 0 0 0 1.6645 1.1053 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -1.7511 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -0.8796 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 0.9814 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.4302 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -1.5418 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 0.1335 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 -0.2197 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 -1.6011 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 0.1715 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 1.3320 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.4586 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 1.8353 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 -1.5131 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 0.6007 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6723 3.6250 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 3.0017 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.090252 -1.393388 2.380172 0 M V30 2 C -1.189636 -1.952455 1.795674 0 M V30 3 C -1.447179 -1.660463 0.150495 0 M V30 4 O -0.252346 -1.443214 -0.600722 0 M V30 5 C 0.165173 -0.102672 -0.785615 0 VAL=3 M V30 6 C 1.625084 0.134503 -1.059258 0 M V30 7 C 2.449596 -0.750110 -2.012566 0 M V30 8 C 3.859710 -0.090463 -2.120022 0 M V30 9 C 4.503842 -0.539310 -0.697529 0 M V30 10 C 3.584764 -0.592533 0.501535 0 M V30 11 C 2.375638 0.273607 0.276649 0 M V30 12 C -0.275304 0.926065 0.369699 0 M V30 13 C -1.809752 0.890753 0.238144 0 VAL=3 M V30 14 C -2.254088 -0.382133 0.069687 0 VAL=3 M V30 15 C -3.602934 -0.520629 -0.306013 0 VAL=3 M V30 16 C -4.488117 0.533865 -0.429448 0 VAL=3 M V30 17 C -4.003880 1.791737 -0.205262 0 VAL=3 M V30 18 O -4.900108 2.812229 -0.392990 0 M V30 19 C -2.639288 2.012309 0.081341 0 VAL=3 M V30 20 O -2.217874 3.191161 0.569521 0 M V30 21 H -0.212607 -0.718892 3.047480 0 M V30 22 H 0.636898 -2.085172 2.804018 0 M V30 23 H -2.070202 -1.543061 2.348139 0 M V30 24 H -1.221125 -3.021137 1.884253 0 M V30 25 H -1.938388 -2.595907 -0.156626 0 M V30 26 H -0.307472 0.380893 -1.796902 0 VAL=-1 M V30 27 H 1.664534 1.105300 -1.555631 0 M V30 28 H 2.547131 -1.751086 -1.654051 0 M V30 29 H 1.887492 -0.879586 -2.959091 0 M V30 30 H 3.755117 0.981417 -2.286202 0 M V30 31 H 4.463222 -0.430184 -2.935506 0 M V30 32 H 4.855872 -1.541828 -0.800830 0 M V30 33 H 5.340115 0.133453 -0.386212 0 M V30 34 H 4.207856 -0.219653 1.309663 0 M V30 35 H 3.211284 -1.601052 0.612213 0 M V30 36 H 1.717908 0.171515 1.146704 0 M V30 37 H 2.721589 1.332025 0.316308 0 M V30 38 H -0.074126 0.458551 1.360524 0 M V30 39 H 0.295703 1.835270 0.305754 0 M V30 40 H -3.945670 -1.513097 -0.614404 0 M V30 41 H -5.539368 0.600710 -0.813602 0 M V30 42 H -4.672288 3.624985 0.212702 0 M V30 43 H -1.436477 3.001656 1.132113 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 6 7 M V30 14 1 6 11 M V30 15 1 6 27 M V30 16 1 7 8 M V30 17 1 7 28 M V30 18 1 7 29 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 8 31 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 9 33 M V30 25 1 10 11 M V30 26 1 10 34 M V30 27 1 10 35 M V30 28 1 11 36 M V30 29 1 11 37 M V30 30 1 12 13 M V30 31 1 12 38 M V30 32 1 12 39 M V30 33 1 13 14 M V30 34 1 13 19 M V30 35 1 14 15 M V30 36 1 15 16 M V30 37 1 15 40 M V30 38 1 16 17 M V30 39 1 16 41 M V30 40 1 17 18 M V30 41 1 17 19 M V30 42 1 18 42 M V30 43 1 19 20 M V30 44 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-903.958415

-63.485981

8c6c15e3d91712c66fe16cc8f9419f24549897531816d7a7edb570c09e8c896f

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -0.680 -0.928 2.418 C -1.106 -1.983 1.456 C -1.104 -1.454 0.014 O 0.222 -0.990 -0.239 C 0.423 0.272 -0.866 C 1.951 0.541 -0.905 C 2.552 -0.263 -2.103 C 4.054 -0.488 -1.930 C 4.310 -1.384 -0.694 C 3.212 -1.220 0.396 C 2.700 0.213 0.420 C -0.328 1.384 -0.109 C -1.789 0.980 -0.059 C -2.157 -0.381 -0.104 C -3.520 -0.727 -0.050 C -4.506 0.231 -0.006 C -4.131 1.562 0.071 O -5.077 2.507 0.179 C -2.801 1.927 0.014 O -2.579 3.300 -0.014 H -0.530 -1.328 3.327 H 0.191 -0.549 2.033 H -2.081 -2.368 1.740 H -0.413 -2.861 1.463 H -1.347 -2.359 -0.650 H -0.031 0.286 -1.868 H 2.107 1.606 -1.116 H 2.044 -1.250 -2.164 H 2.383 0.230 -3.050 H 4.581 0.484 -1.811 H 4.457 -0.937 -2.855 H 4.380 -2.437 -0.963 H 5.210 -1.058 -0.208 H 3.640 -1.570 1.373 H 2.410 -1.924 0.196 H 2.054 0.409 1.264 H 3.571 0.885 0.548 H 0.001 1.485 0.966 H -0.208 2.381 -0.559 H -3.788 -1.768 -0.098 H -5.590 0.036 0.110 H -4.657 3.396 0.306 H -1.617 3.496 0.281[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.6798 -0.9282 2.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 -1.9828 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -1.4542 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -0.9903 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 0.2721 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 0.5411 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -0.2633 -2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 -0.4885 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -1.3844 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -1.2203 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 0.2133 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 1.3838 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 0.9803 -0.0593 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1566 -0.3809 -0.1038 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5201 -0.7267 -0.0503 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5058 0.2309 -0.0062 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1309 1.5620 0.0713 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0765 2.5066 0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 1.9273 0.0138 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5794 3.2995 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -1.3284 3.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.5486 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 -2.3683 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 -2.8613 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 -2.3592 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 0.2863 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 1.6065 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -1.2501 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 0.2299 -3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 0.4839 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 -0.9372 -2.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 -2.4368 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 -1.0584 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -1.5701 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -1.9242 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 0.4094 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 0.8849 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 1.4851 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 2.3809 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -1.7679 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 0.0363 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 3.3962 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 3.4963 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.679787 -0.928216 2.417564 0 M V30 2 C -1.106258 -1.982849 1.456194 0 M V30 3 C -1.103631 -1.454189 0.013953 0 M V30 4 O 0.222497 -0.990258 -0.239020 0 M V30 5 C 0.422526 0.272093 -0.865629 0 M V30 6 C 1.951333 0.541111 -0.904814 0 M V30 7 C 2.551638 -0.263298 -2.102592 0 M V30 8 C 4.054149 -0.488460 -1.930383 0 M V30 9 C 4.310290 -1.384439 -0.694435 0 M V30 10 C 3.212446 -1.220305 0.396127 0 M V30 11 C 2.700212 0.213321 0.420345 0 M V30 12 C -0.327627 1.383785 -0.108533 0 M V30 13 C -1.788929 0.980325 -0.059310 0 VAL=3 M V30 14 C -2.156590 -0.380906 -0.103837 0 VAL=3 M V30 15 C -3.520096 -0.726651 -0.050254 0 VAL=3 M V30 16 C -4.505845 0.230941 -0.006206 0 VAL=3 M V30 17 C -4.130898 1.562032 0.071344 0 VAL=3 M V30 18 O -5.076515 2.506625 0.179439 0 M V30 19 C -2.800903 1.927313 0.013793 0 VAL=3 M V30 20 O -2.579431 3.299507 -0.013659 0 M V30 21 H -0.530106 -1.328409 3.327147 0 M V30 22 H 0.191047 -0.548620 2.032699 0 M V30 23 H -2.081199 -2.368293 1.740226 0 M V30 24 H -0.412754 -2.861322 1.462516 0 M V30 25 H -1.346843 -2.359177 -0.650109 0 M V30 26 H -0.030843 0.286311 -1.868162 0 M V30 27 H 2.106811 1.606461 -1.116248 0 M V30 28 H 2.044390 -1.250110 -2.163504 0 M V30 29 H 2.383480 0.229892 -3.049887 0 M V30 30 H 4.581406 0.483857 -1.811186 0 M V30 31 H 4.457374 -0.937186 -2.854518 0 M V30 32 H 4.380348 -2.436804 -0.963049 0 M V30 33 H 5.209703 -1.058411 -0.207861 0 M V30 34 H 3.640312 -1.570132 1.373340 0 M V30 35 H 2.409856 -1.924249 0.196070 0 M V30 36 H 2.053579 0.409405 1.263929 0 M V30 37 H 3.571274 0.884946 0.547699 0 M V30 38 H 0.001106 1.485088 0.965732 0 M V30 39 H -0.208266 2.380926 -0.559418 0 M V30 40 H -3.788384 -1.767896 -0.097732 0 M V30 41 H -5.589965 0.036270 0.110457 0 M V30 42 H -4.657195 3.396194 0.305551 0 M V30 43 H -1.617430 3.496347 0.280646 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-904.059997

-63.575645

95f47e0af667e789ce82b2aa23e383177dfbfebcf0ac17f81e3e090a17b685e1

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -0.876 -1.274 2.386 C -1.184 -2.220 1.304 C -1.112 -1.450 -0.029 O 0.221 -0.951 -0.127 C 0.419 0.239 -0.907 C 1.927 0.461 -1.040 C 2.513 -0.516 -2.048 C 4.068 -0.574 -1.951 C 4.473 -1.175 -0.600 C 3.380 -0.985 0.467 C 2.668 0.364 0.321 C -0.322 1.402 -0.221 C -1.780 1.009 -0.093 C -2.151 -0.341 -0.013 C -3.509 -0.677 0.061 C -4.498 0.284 0.088 C -4.138 1.615 0.110 O -5.062 2.598 0.199 C -2.779 1.979 0.014 O -2.577 3.345 0.009 H -0.916 -1.752 3.285 H 0.072 -0.894 2.263 H -2.192 -2.632 1.433 H -0.433 -3.043 1.286 H -1.323 -2.121 -0.863 H -0.048 0.114 -1.909 H 2.051 1.490 -1.369 H 2.160 -1.543 -1.809 H 2.163 -0.236 -3.073 H 4.420 0.465 -2.036 H 4.500 -1.136 -2.777 H 4.700 -2.239 -0.714 H 5.403 -0.704 -0.231 H 3.846 -1.087 1.457 H 2.603 -1.790 0.426 H 1.964 0.567 1.155 H 3.422 1.163 0.352 H 0.124 1.505 0.772 H -0.178 2.365 -0.749 H -3.811 -1.706 0.107 H -5.549 0.039 0.149 H -4.621 3.476 0.108 H -1.636 3.555 -0.003[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.8759 -1.2737 2.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -2.2205 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -1.4505 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -0.9512 -0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 0.2385 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 0.4611 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -0.5155 -2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -0.5738 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 -1.1753 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -0.9846 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 0.3644 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 1.4015 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 1.0093 -0.0932 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1514 -0.3405 -0.0134 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5087 -0.6769 0.0606 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4984 0.2837 0.0881 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1381 1.6147 0.1097 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0620 2.5978 0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 1.9788 0.0142 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5767 3.3451 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 -1.7520 3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.8935 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -2.6320 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -3.0433 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -2.1209 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 0.1141 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 1.4895 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -1.5427 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.2364 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 0.4646 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 -1.1359 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 -2.2387 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 -0.7040 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -1.0874 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -1.7900 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 0.5667 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 1.1628 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 1.5053 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 2.3653 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 -1.7060 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5491 0.0389 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 3.4764 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 3.5554 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.875854 -1.273739 2.386092 0 M V30 2 C -1.183614 -2.220481 1.303904 0 M V30 3 C -1.112206 -1.450462 -0.028785 0 M V30 4 O 0.220656 -0.951173 -0.126894 0 M V30 5 C 0.418965 0.238544 -0.906767 0 M V30 6 C 1.926601 0.461139 -1.040025 0 M V30 7 C 2.512923 -0.515509 -2.047530 0 M V30 8 C 4.068015 -0.573778 -1.951341 0 M V30 9 C 4.472884 -1.175264 -0.599805 0 M V30 10 C 3.380461 -0.984631 0.466554 0 M V30 11 C 2.667599 0.364366 0.320906 0 M V30 12 C -0.321713 1.401506 -0.220998 0 M V30 13 C -1.780299 1.009263 -0.093150 0 VAL=3 M V30 14 C -2.151445 -0.340508 -0.013401 0 VAL=3 M V30 15 C -3.508715 -0.676909 0.060622 0 VAL=3 M V30 16 C -4.498429 0.283741 0.088115 0 VAL=3 M V30 17 C -4.138083 1.614712 0.109708 0 VAL=3 M V30 18 O -5.061973 2.597777 0.198663 0 M V30 19 C -2.779081 1.978809 0.014156 0 VAL=3 M V30 20 O -2.576733 3.345108 0.008681 0 M V30 21 H -0.915712 -1.752007 3.285001 0 M V30 22 H 0.072019 -0.893532 2.262831 0 M V30 23 H -2.191981 -2.632034 1.433210 0 M V30 24 H -0.432682 -3.043329 1.286192 0 M V30 25 H -1.322503 -2.120882 -0.863027 0 M V30 26 H -0.047911 0.114094 -1.909265 0 M V30 27 H 2.050840 1.489523 -1.369372 0 M V30 28 H 2.159545 -1.542718 -1.808947 0 M V30 29 H 2.163033 -0.236449 -3.073359 0 M V30 30 H 4.420161 0.464570 -2.035605 0 M V30 31 H 4.500341 -1.135922 -2.777345 0 M V30 32 H 4.699600 -2.238673 -0.713897 0 M V30 33 H 5.403172 -0.703974 -0.231274 0 M V30 34 H 3.845976 -1.087353 1.457172 0 M V30 35 H 2.602669 -1.789987 0.426034 0 M V30 36 H 1.964441 0.566694 1.155020 0 M V30 37 H 3.421686 1.162806 0.351849 0 M V30 38 H 0.123592 1.505271 0.772031 0 M V30 39 H -0.178369 2.365266 -0.749230 0 M V30 40 H -3.810829 -1.705992 0.106733 0 M V30 41 H -5.549147 0.038871 0.148569 0 M V30 42 H -4.620603 3.476383 0.107931 0 M V30 43 H -1.636239 3.555428 -0.003003 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-904.074485

-63.585969

fb8166c8a4cbb0e6e7ad826d98b782ebc22c49dfb03c8f8b8c30706d1db3757c

[H]OC1C([H])C([H])C2C(C1O[H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])OC2([H])C([H])([H])N([H])[H]

[XYZ] 43 H23 C16 N1 O3 N -0.805 -1.664 2.346 C -1.224 -2.448 1.172 C -1.108 -1.481 -0.070 O 0.240 -0.985 -0.022 C 0.383 0.129 -0.913 C 1.862 0.451 -1.178 C 2.427 -0.624 -2.058 C 3.947 -0.597 -1.921 C 4.305 -1.077 -0.461 C 3.352 -0.686 0.628 C 2.687 0.673 0.137 C -0.326 1.329 -0.247 C -1.762 1.031 -0.001 C -2.137 -0.345 0.057 C -3.487 -0.653 0.218 C -4.470 0.360 0.178 C -4.068 1.691 0.083 O -5.021 2.641 -0.068 C -2.727 2.060 0.001 O -2.437 3.367 0.135 H -0.425 -2.323 3.095 H -0.037 -1.092 1.916 H -2.270 -2.824 1.349 H -0.506 -3.248 1.077 H -1.268 -1.937 -1.085 H -0.126 -0.079 -1.906 H 1.802 1.408 -1.738 H 2.112 -1.680 -1.710 H 2.085 -0.490 -3.132 H 4.263 0.475 -2.125 H 4.395 -1.293 -2.612 H 4.437 -2.167 -0.470 H 5.291 -0.713 -0.246 H 3.873 -0.561 1.637 H 2.611 -1.515 0.789 H 2.176 1.113 1.036 H 3.502 1.473 -0.061 H 0.195 1.526 0.680 H -0.266 2.293 -0.770 H -3.837 -1.671 0.196 H -5.577 0.220 0.250 H -4.581 3.488 -0.015 H -1.481 3.636 0.285[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.8050 -1.6643 2.3457 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -2.4477 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -1.4814 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 -0.9845 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 0.1293 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.4508 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -0.6244 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -0.5967 -1.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 -1.0775 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -0.6862 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 0.6726 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 1.3289 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 1.0313 -0.0006 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1369 -0.3452 0.0567 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4868 -0.6530 0.2181 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4703 0.3605 0.1779 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0676 1.6911 0.0834 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0205 2.6414 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 2.0595 0.0007 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4372 3.3671 0.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 -2.3234 3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 -1.0915 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 -2.8244 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 -3.2484 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -1.9372 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -0.0793 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 1.4075 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -1.6804 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -0.4904 -3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 0.4751 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 -1.2930 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 -2.1671 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 -0.7127 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 -0.5610 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 -1.5146 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 1.1126 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 1.4726 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 1.5257 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 2.2926 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 -1.6712 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 0.2205 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 3.4880 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 3.6360 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 3 14 1 0 3 25 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 26 1 0 6 7 1 0 6 11 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 13 1 0 12 38 1 0 12 39 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 40 1 0 16 17 1 0 16 41 1 0 17 18 1 0 17 19 1 0 18 42 1 0 19 20 1 0 20 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.805004 -1.664303 2.345653 0 M V30 2 C -1.223713 -2.447720 1.171581 0 M V30 3 C -1.108212 -1.481386 -0.069890 0 M V30 4 O 0.239870 -0.984525 -0.021593 0 M V30 5 C 0.382553 0.129310 -0.912503 0 M V30 6 C 1.862466 0.450773 -1.177732 0 M V30 7 C 2.427368 -0.624383 -2.058345 0 M V30 8 C 3.946845 -0.596694 -1.921439 0 M V30 9 C 4.305419 -1.077478 -0.460951 0 M V30 10 C 3.351864 -0.686168 0.627637 0 M V30 11 C 2.686753 0.672554 0.137167 0 M V30 12 C -0.326087 1.328943 -0.247100 0 M V30 13 C -1.761991 1.031285 -0.000640 0 VAL=3 M V30 14 C -2.136910 -0.345174 0.056681 0 VAL=3 M V30 15 C -3.486824 -0.653025 0.218053 0 VAL=3 M V30 16 C -4.470262 0.360470 0.177860 0 VAL=3 M V30 17 C -4.067602 1.691133 0.083438 0 VAL=3 M V30 18 O -5.020538 2.641363 -0.067516 0 M V30 19 C -2.727442 2.059545 0.000667 0 VAL=3 M V30 20 O -2.437173 3.367092 0.134592 0 M V30 21 H -0.425388 -2.323351 3.095346 0 M V30 22 H -0.037136 -1.091532 1.915756 0 M V30 23 H -2.269739 -2.824409 1.348710 0 M V30 24 H -0.505571 -3.248376 1.076868 0 M V30 25 H -1.267588 -1.937170 -1.085314 0 M V30 26 H -0.126495 -0.079281 -1.905635 0 M V30 27 H 1.801734 1.407516 -1.737980 0 M V30 28 H 2.112156 -1.680403 -1.710112 0 M V30 29 H 2.084605 -0.490438 -3.132425 0 M V30 30 H 4.263188 0.475131 -2.125330 0 M V30 31 H 4.394927 -1.292954 -2.612083 0 M V30 32 H 4.436940 -2.167104 -0.469664 0 M V30 33 H 5.290538 -0.712700 -0.245533 0 M V30 34 H 3.872587 -0.560957 1.637121 0 M V30 35 H 2.611157 -1.514646 0.789068 0 M V30 36 H 2.175744 1.112588 1.035640 0 M V30 37 H 3.502466 1.472589 -0.060590 0 M V30 38 H 0.195412 1.525667 0.679692 0 M V30 39 H -0.265997 2.292616 -0.769594 0 M V30 40 H -3.837498 -1.671207 0.196359 0 M V30 41 H -5.577157 0.220477 0.249869 0 M V30 42 H -4.580972 3.488031 -0.014542 0 M V30 43 H -1.480569 3.635979 0.285365 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 23 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 14 M V30 9 1 3 25 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 12 M V30 13 1 5 26 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 7 28 M V30 19 1 7 29 M V30 20 1 8 9 M V30 21 1 8 30 M V30 22 1 8 31 M V30 23 1 9 10 M V30 24 1 9 32 M V30 25 1 9 33 M V30 26 1 10 11 M V30 27 1 10 34 M V30 28 1 10 35 M V30 29 1 11 36 M V30 30 1 11 37 M V30 31 1 12 13 M V30 32 1 12 38 M V30 33 1 12 39 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 15 16 M V30 38 1 15 40 M V30 39 1 16 17 M V30 40 1 16 41 M V30 41 1 17 18 M V30 42 1 17 19 M V30 43 1 18 42 M V30 44 1 19 20 M V30 45 1 20 43 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-904.023997

-63.542832

f51e3f8eec3af9accb2bbf01e1f1beefa8919975f987ea7c857594d22be4f64a

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -4.680 1.637 0.104 C -3.808 0.683 -0.106 N -4.260 -0.595 -0.363 C -3.491 -1.662 -0.603 N -2.163 -1.562 -0.606 C -1.592 -0.339 -0.359 C -2.384 0.785 -0.112 N -1.494 1.813 0.071 C -0.251 1.352 -0.058 N -0.290 0.033 -0.323 C 0.924 -0.791 -0.513 C 1.672 -0.967 0.823 C 3.152 -1.346 0.658 C 4.021 -0.409 -0.188 C 3.766 1.072 0.059 O 2.637 1.534 0.006 O 4.842 1.745 0.288 H -5.681 1.472 0.085 H -4.404 2.592 0.297 H -5.270 -0.746 -0.378 H -3.964 -2.624 -0.798 H -1.594 -2.386 -0.797 H -1.715 2.786 0.268 H 0.670 1.929 0.024 H 0.617 -1.746 -0.942 H 1.545 -0.250 -1.233 H 1.176 -1.745 1.410 H 1.600 -0.033 1.386 H 3.570 -1.406 1.667 H 3.226 -2.348 0.221 H 5.075 -0.622 0.002 H 3.832 -0.561 -1.256 H 4.718 2.707 0.403[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -4.6804 1.6371 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 0.6828 -0.1064 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2600 -0.5953 -0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 -1.6624 -0.6031 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1630 -1.5623 -0.6059 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -0.3393 -0.3593 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3840 0.7846 -0.1117 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4942 1.8131 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 1.3518 -0.0576 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2898 0.0329 -0.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -0.7905 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -0.9672 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -1.3459 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 -0.4093 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 1.0725 0.0591 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6372 1.5341 0.0058 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8423 1.7455 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6814 1.4721 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4038 2.5919 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 -0.7462 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 -2.6242 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 -2.3864 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 2.7856 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 1.9294 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -1.7464 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 -0.2502 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 -1.7451 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -0.0333 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -1.4063 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -2.3477 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -0.6220 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 -0.5607 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 2.7072 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.680359 1.637124 0.104439 0 M V30 2 C -3.808233 0.682842 -0.106436 0 VAL=3 M V30 3 N -4.259996 -0.595252 -0.363453 0 M V30 4 C -3.491075 -1.662371 -0.603134 0 VAL=3 M V30 5 N -2.162960 -1.562291 -0.605898 0 M V30 6 C -1.592447 -0.339341 -0.359341 0 VAL=3 M V30 7 C -2.384027 0.784601 -0.111666 0 VAL=3 M V30 8 N -1.494205 1.813141 0.071110 0 M V30 9 C -0.251305 1.351797 -0.057606 0 VAL=3 M V30 10 N -0.289815 0.032852 -0.323339 0 M V30 11 C 0.924214 -0.790529 -0.512919 0 M V30 12 C 1.672453 -0.967181 0.823297 0 M V30 13 C 3.151675 -1.345893 0.657600 0 M V30 14 C 4.020613 -0.409267 -0.187930 0 M V30 15 C 3.766183 1.072492 0.059073 0 VAL=3 M V30 16 O 2.637222 1.534079 0.005775 0 VAL=1 M V30 17 O 4.842321 1.745489 0.288048 0 M V30 18 H -5.681423 1.472109 0.085197 0 M V30 19 H -4.403848 2.591850 0.297043 0 M V30 20 H -5.270495 -0.746155 -0.377698 0 M V30 21 H -3.964210 -2.624234 -0.798143 0 M V30 22 H -1.594250 -2.386430 -0.797339 0 M V30 23 H -1.715140 2.785630 0.268113 0 M V30 24 H 0.670234 1.929407 0.023728 0 M V30 25 H 0.616966 -1.746419 -0.941669 0 M V30 26 H 1.544530 -0.250189 -1.233221 0 M V30 27 H 1.176456 -1.745090 1.409718 0 M V30 28 H 1.600258 -0.033296 1.386331 0 M V30 29 H 3.569658 -1.406291 1.667446 0 M V30 30 H 3.225902 -2.347728 0.221324 0 M V30 31 H 5.075496 -0.622021 0.002494 0 M V30 32 H 3.831932 -0.560682 -1.255836 0 M V30 33 H 4.717676 2.707244 0.403294 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.94032

-53.484409

6f6d6627aa1723ddcda6fb036961f9356a1058e43dde6a73cb5e3af4c4edb03b

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -4.679 1.638 0.136 C -3.806 0.682 -0.076 N -4.257 -0.603 -0.303 C -3.486 -1.666 -0.570 N -2.158 -1.555 -0.628 C -1.585 -0.334 -0.379 C -2.374 0.787 -0.124 N -1.483 1.811 0.037 C -0.238 1.353 -0.107 N -0.286 0.035 -0.378 C 0.926 -0.789 -0.560 C 1.650 -0.977 0.795 C 3.127 -1.356 0.666 C 4.023 -0.412 -0.139 C 3.764 1.071 0.082 O 2.636 1.538 -0.028 O 4.830 1.758 0.341 H -5.682 1.465 0.142 H -4.410 2.597 0.334 H -5.271 -0.748 -0.281 H -3.934 -2.639 -0.752 H -1.595 -2.378 -0.823 H -1.703 2.790 0.221 H 0.689 1.920 -0.039 H 0.617 -1.753 -0.980 H 1.570 -0.255 -1.266 H 1.140 -1.749 1.377 H 1.569 -0.040 1.359 H 3.518 -1.419 1.686 H 3.204 -2.354 0.217 H 5.074 -0.629 0.102 H 3.887 -0.562 -1.221 H 4.686 2.715 0.438[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -4.6793 1.6380 0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 0.6817 -0.0764 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2567 -0.6032 -0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -1.6662 -0.5698 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1576 -1.5547 -0.6284 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 -0.3339 -0.3795 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3739 0.7870 -0.1244 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4833 1.8111 0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 1.3525 -0.1073 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2858 0.0355 -0.3782 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -0.7887 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -0.9773 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -1.3564 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -0.4120 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 1.0711 0.0818 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6358 1.5385 -0.0279 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8295 1.7581 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 1.4650 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 2.5969 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2707 -0.7482 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 -2.6391 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -2.3776 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 2.7904 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 1.9201 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -1.7533 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 -0.2552 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 -1.7486 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -0.0399 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -1.4187 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -2.3540 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -0.6290 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -0.5622 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 2.7151 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.679252 1.637979 0.135740 0 M V30 2 C -3.805611 0.681683 -0.076401 0 VAL=3 M V30 3 N -4.256685 -0.603214 -0.303320 0 M V30 4 C -3.486342 -1.666213 -0.569837 0 VAL=3 M V30 5 N -2.157573 -1.554708 -0.628353 0 M V30 6 C -1.584569 -0.333890 -0.379476 0 VAL=3 M V30 7 C -2.373945 0.786992 -0.124422 0 VAL=3 M V30 8 N -1.483322 1.811104 0.036511 0 M V30 9 C -0.238310 1.352544 -0.107270 0 VAL=3 M V30 10 N -0.285819 0.035484 -0.378170 0 M V30 11 C 0.925840 -0.788669 -0.560018 0 M V30 12 C 1.650190 -0.977318 0.794641 0 M V30 13 C 3.126950 -1.356362 0.665831 0 M V30 14 C 4.023026 -0.411951 -0.138942 0 M V30 15 C 3.764384 1.071134 0.081812 0 VAL=3 M V30 16 O 2.635818 1.538476 -0.027904 0 VAL=1 M V30 17 O 4.829505 1.758104 0.341334 0 M V30 18 H -5.681969 1.464972 0.141928 0 M V30 19 H -4.409842 2.596890 0.334025 0 M V30 20 H -5.270665 -0.748193 -0.281166 0 M V30 21 H -3.934445 -2.639123 -0.751563 0 M V30 22 H -1.594618 -2.377621 -0.822586 0 M V30 23 H -1.703068 2.790414 0.221012 0 M V30 24 H 0.688924 1.920066 -0.039410 0 M V30 25 H 0.616664 -1.753295 -0.980222 0 M V30 26 H 1.570395 -0.255186 -1.266208 0 M V30 27 H 1.140471 -1.748562 1.376604 0 M V30 28 H 1.569042 -0.039938 1.358806 0 M V30 29 H 3.518001 -1.418716 1.685727 0 M V30 30 H 3.203917 -2.354026 0.216994 0 M V30 31 H 5.073661 -0.629017 0.101890 0 M V30 32 H 3.887048 -0.562192 -1.220848 0 M V30 33 H 4.685636 2.715114 0.437739 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.939581

-53.483634

9b849b4dec96854058b28f0913727a2237a892d9d9b1e383c7e218ebda8a3a3a

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -4.683 1.688 0.000 C -3.813 0.709 -0.156 N -4.295 -0.563 -0.423 C -3.554 -1.642 -0.684 N -2.210 -1.564 -0.654 C -1.614 -0.372 -0.307 C -2.387 0.751 -0.050 N -1.464 1.757 0.170 C -0.229 1.271 0.080 N -0.304 -0.037 -0.227 C 0.903 -0.853 -0.434 C 1.702 -0.972 0.869 C 3.187 -1.318 0.676 C 4.033 -0.367 -0.249 C 3.789 1.115 0.005 O 2.652 1.556 0.060 O 4.873 1.795 0.154 H -5.682 1.530 -0.131 H -4.415 2.646 0.174 H -5.308 -0.660 -0.496 H -4.033 -2.605 -0.902 H -1.644 -2.368 -0.887 H -1.667 2.726 0.461 H 0.692 1.866 0.157 H 0.596 -1.829 -0.835 H 1.497 -0.339 -1.192 H 1.250 -1.756 1.504 H 1.662 -0.027 1.416 H 3.628 -1.307 1.668 H 3.278 -2.329 0.237 H 5.096 -0.581 -0.089 H 3.819 -0.553 -1.318 H 4.762 2.760 0.296[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -4.6831 1.6875 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 0.7089 -0.1558 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2946 -0.5629 -0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 -1.6425 -0.6835 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2101 -1.5643 -0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -0.3716 -0.3067 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3871 0.7510 -0.0497 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4640 1.7575 0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 1.2709 0.0805 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3045 -0.0374 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 -0.8531 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.9722 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -1.3183 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 -0.3666 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 1.1153 0.0052 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6517 1.5559 0.0595 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8733 1.7948 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 1.5303 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 2.6460 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 -0.6598 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -2.6054 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 -2.3679 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.7263 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 1.8657 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 -1.8292 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -0.3386 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.7558 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.0274 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 -1.3071 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -2.3294 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 -0.5811 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8186 -0.5528 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 2.7599 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.683072 1.687526 0.000397 0 M V30 2 C -3.812545 0.708949 -0.155844 0 VAL=3 M V30 3 N -4.294629 -0.562928 -0.423089 0 M V30 4 C -3.553599 -1.642497 -0.683524 0 VAL=3 M V30 5 N -2.210106 -1.564263 -0.653954 0 M V30 6 C -1.614365 -0.371588 -0.306656 0 VAL=3 M V30 7 C -2.387086 0.751033 -0.049662 0 VAL=3 M V30 8 N -1.463981 1.757487 0.170433 0 M V30 9 C -0.229195 1.270900 0.080472 0 VAL=3 M V30 10 N -0.304460 -0.037377 -0.226542 0 M V30 11 C 0.902569 -0.853102 -0.433728 0 M V30 12 C 1.701726 -0.972233 0.868949 0 M V30 13 C 3.187298 -1.318298 0.675606 0 M V30 14 C 4.033062 -0.366574 -0.249001 0 M V30 15 C 3.788997 1.115323 0.005151 0 VAL=3 M V30 16 O 2.651680 1.555909 0.059508 0 VAL=1 M V30 17 O 4.873303 1.794801 0.153561 0 M V30 18 H -5.681837 1.530307 -0.131288 0 M V30 19 H -4.415168 2.645998 0.174249 0 M V30 20 H -5.307773 -0.659775 -0.496237 0 M V30 21 H -4.032850 -2.605381 -0.901642 0 M V30 22 H -1.643997 -2.367943 -0.887191 0 M V30 23 H -1.667059 2.726274 0.461189 0 M V30 24 H 0.692008 1.865721 0.157315 0 M V30 25 H 0.595555 -1.829186 -0.835310 0 M V30 26 H 1.496767 -0.338576 -1.192388 0 M V30 27 H 1.250026 -1.755761 1.504349 0 M V30 28 H 1.662156 -0.027426 1.416073 0 M V30 29 H 3.628078 -1.307081 1.667920 0 M V30 30 H 3.278389 -2.329361 0.236663 0 M V30 31 H 5.096223 -0.581084 -0.088757 0 M V30 32 H 3.818568 -0.552838 -1.318355 0 M V30 33 H 4.762024 2.759885 0.295763 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.935008

-53.480506

f138e7cb1354cbc112b371d71415127d6736e83672b9cfdf104e708a52ff5175

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -4.680 1.666 0.090 C -3.826 0.688 -0.105 N -4.257 -0.601 -0.323 C -3.493 -1.675 -0.541 N -2.181 -1.572 -0.550 C -1.603 -0.340 -0.342 C -2.401 0.799 -0.139 N -1.489 1.827 -0.012 C -0.242 1.355 -0.138 N -0.281 0.033 -0.358 C 0.914 -0.837 -0.529 C 1.702 -1.006 0.788 C 3.180 -1.373 0.590 C 4.024 -0.373 -0.231 C 3.766 1.089 0.114 O 2.624 1.539 0.105 O 4.844 1.757 0.349 H -5.672 1.504 0.109 H -4.362 2.623 0.215 H -5.274 -0.750 -0.271 H -3.979 -2.634 -0.745 H -1.609 -2.384 -0.749 H -1.713 2.803 0.134 H 0.653 1.970 -0.108 H 0.559 -1.799 -0.909 H 1.546 -0.331 -1.276 H 1.220 -1.783 1.387 H 1.605 -0.063 1.361 H 3.634 -1.507 1.579 H 3.237 -2.345 0.043 H 5.097 -0.584 -0.100 H 3.810 -0.439 -1.300 H 4.707 2.717 0.527[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -4.6802 1.6659 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 0.6875 -0.1049 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2566 -0.6012 -0.3229 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -1.6752 -0.5415 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1808 -1.5718 -0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 -0.3402 -0.3418 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4007 0.7986 -0.1395 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4891 1.8265 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 1.3553 -0.1383 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2813 0.0330 -0.3578 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -0.8365 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 -1.0060 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -1.3735 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 -0.3733 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 1.0892 0.1144 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6242 1.5387 0.1047 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8441 1.7571 0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6719 1.5036 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 2.6230 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 -0.7497 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -2.6342 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -2.3844 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 2.8029 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 1.9698 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.7994 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -0.3308 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -1.7833 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -0.0626 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -1.5070 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 -2.3452 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -0.5835 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 -0.4392 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 2.7168 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.680188 1.665908 0.090034 0 M V30 2 C -3.826393 0.687536 -0.104931 0 VAL=3 M V30 3 N -4.256568 -0.601197 -0.322866 0 M V30 4 C -3.493144 -1.675231 -0.541450 0 VAL=3 M V30 5 N -2.180762 -1.571803 -0.550014 0 M V30 6 C -1.603489 -0.340173 -0.341790 0 VAL=3 M V30 7 C -2.400688 0.798592 -0.139469 0 VAL=3 M V30 8 N -1.489072 1.826511 -0.011515 0 M V30 9 C -0.242322 1.355333 -0.138267 0 VAL=3 M V30 10 N -0.281271 0.033031 -0.357752 0 M V30 11 C 0.913613 -0.836516 -0.528567 0 M V30 12 C 1.701792 -1.006049 0.787754 0 M V30 13 C 3.179575 -1.373460 0.590282 0 M V30 14 C 4.023518 -0.373344 -0.230581 0 M V30 15 C 3.766140 1.089192 0.114384 0 VAL=3 M V30 16 O 2.624210 1.538695 0.104746 0 VAL=1 M V30 17 O 4.844112 1.757149 0.349310 0 M V30 18 H -5.671948 1.503597 0.108696 0 M V30 19 H -4.361673 2.623042 0.214600 0 M V30 20 H -5.274089 -0.749743 -0.271213 0 M V30 21 H -3.978543 -2.634208 -0.744696 0 M V30 22 H -1.609448 -2.384419 -0.749411 0 M V30 23 H -1.712909 2.802918 0.134133 0 M V30 24 H 0.652633 1.969805 -0.108392 0 M V30 25 H 0.559119 -1.799356 -0.909143 0 M V30 26 H 1.546294 -0.330815 -1.276169 0 M V30 27 H 1.219742 -1.783329 1.386662 0 M V30 28 H 1.605441 -0.062610 1.360938 0 M V30 29 H 3.634131 -1.507019 1.579231 0 M V30 30 H 3.237231 -2.345167 0.043066 0 M V30 31 H 5.097274 -0.583514 -0.100217 0 M V30 32 H 3.809566 -0.439165 -1.300499 0 M V30 33 H 4.706597 2.716798 0.527384 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.935727

-53.481097

bf40d654c9ae4e24866f85027a7d18604872e804aea1e50df37a14a86c10f1f1

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -5.527 1.058 -0.223 C -4.435 0.328 -0.315 N -4.528 -0.975 -0.740 C -3.512 -1.831 -0.880 N -2.252 -1.455 -0.599 C -2.038 -0.170 -0.164 C -3.090 0.726 -0.016 N -2.514 1.886 0.431 C -1.195 1.709 0.549 N -0.881 0.453 0.186 C 0.469 -0.167 0.203 C 1.624 0.841 0.208 C 2.944 0.055 0.107 C 4.186 0.949 0.142 C 5.461 0.046 -0.004 O 5.289 -1.122 -0.161 O 6.600 0.650 0.055 H -5.509 2.021 0.085 H -6.442 0.690 -0.456 H -5.458 -1.330 -0.971 H -3.708 -2.844 -1.225 H -1.492 -2.122 -0.710 H -2.988 2.758 0.649 H -0.498 2.464 0.887 H 0.525 -0.809 -0.682 H 0.510 -0.802 1.095 H 1.606 1.425 1.133 H 1.523 1.525 -0.639 H 2.951 -0.518 -0.825 H 3.003 -0.659 0.934 H 4.282 1.490 1.086 H 4.211 1.658 -0.690 H 6.661 1.609 0.188[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.5269 1.0584 -0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 0.3283 -0.3153 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5285 -0.9754 -0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -1.8310 -0.8802 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2521 -1.4549 -0.5987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 -0.1698 -0.1639 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0904 0.7262 -0.0160 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5144 1.8859 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 1.7093 0.5492 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8813 0.4533 0.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -0.1674 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 0.8409 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 0.0551 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 0.9491 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 0.0463 -0.0043 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2890 -1.1215 -0.1615 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6002 0.6497 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 2.0209 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4420 0.6900 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4579 -1.3304 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 -2.8438 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -2.1217 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 2.7580 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 2.4639 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -0.8090 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -0.8016 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 1.4246 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 1.5248 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -0.5181 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -0.6587 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 1.4901 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 1.6576 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 1.6087 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.526894 1.058371 -0.223250 0 M V30 2 C -4.435133 0.328283 -0.315294 0 VAL=3 M V30 3 N -4.528481 -0.975384 -0.740325 0 M V30 4 C -3.512116 -1.831048 -0.880159 0 VAL=3 M V30 5 N -2.252134 -1.454913 -0.598668 0 M V30 6 C -2.037813 -0.169800 -0.163896 0 VAL=3 M V30 7 C -3.090418 0.726172 -0.015995 0 VAL=3 M V30 8 N -2.514381 1.885874 0.430796 0 M V30 9 C -1.194516 1.709337 0.549181 0 VAL=3 M V30 10 N -0.881301 0.453283 0.185880 0 M V30 11 C 0.468953 -0.167409 0.202979 0 M V30 12 C 1.623853 0.840933 0.208338 0 M V30 13 C 2.944450 0.055085 0.106899 0 M V30 14 C 4.186315 0.949074 0.141672 0 M V30 15 C 5.460666 0.046269 -0.004254 0 VAL=3 M V30 16 O 5.289030 -1.121509 -0.161474 0 VAL=1 M V30 17 O 6.600178 0.649675 0.055190 0 M V30 18 H -5.509086 2.020944 0.085384 0 M V30 19 H -6.441983 0.690048 -0.455908 0 M V30 20 H -5.457928 -1.330381 -0.971059 0 M V30 21 H -3.708306 -2.843811 -1.224973 0 M V30 22 H -1.492076 -2.121709 -0.709748 0 M V30 23 H -2.988004 2.757977 0.648956 0 M V30 24 H -0.497677 2.463947 0.886802 0 M V30 25 H 0.524816 -0.808951 -0.681650 0 M V30 26 H 0.510036 -0.801570 1.095363 0 M V30 27 H 1.606185 1.424582 1.132926 0 M V30 28 H 1.523041 1.524789 -0.638936 0 M V30 29 H 2.950589 -0.518080 -0.824986 0 M V30 30 H 3.003152 -0.658654 0.934003 0 M V30 31 H 4.282246 1.490127 1.085626 0 M V30 32 H 4.210740 1.657584 -0.689630 0 M V30 33 H 6.660985 1.608735 0.187732 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.894433

-53.455535

b6c2a26ba39f7500d3e2dd267095dbdf7e8d9cab2bd78e94a9c6271e0c115587

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -5.229 1.055 0.610 C -4.430 0.209 0.008 N -4.707 -1.049 -0.432 C -3.725 -1.827 -0.912 N -2.425 -1.366 -0.941 C -2.085 -0.174 -0.454 C -3.087 0.687 -0.098 N -2.460 1.821 0.368 C -1.206 1.839 0.065 N -0.929 0.583 -0.442 C 0.499 0.068 -0.608 C 1.618 0.620 0.224 C 2.895 -0.018 -0.313 C 4.085 0.783 0.232 C 5.556 -0.031 0.319 O 5.655 -1.171 0.592 O 6.490 0.861 0.276 H -4.915 1.966 0.866 H -5.976 0.754 1.246 H -5.692 -1.293 -0.391 H -3.926 -2.877 -1.067 H -1.647 -2.072 -1.172 H -2.883 2.672 0.727 H -0.550 2.610 0.186 H 0.824 0.316 -1.617 H 0.418 -1.009 -0.677 H 1.504 0.493 1.251 H 1.742 1.712 -0.028 H 2.953 0.001 -1.352 H 2.835 -1.006 0.131 H 3.912 1.260 1.178 H 4.281 1.567 -0.510 H 6.380 1.784 0.392[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.2290 1.0549 0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 0.2094 0.0075 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7069 -1.0493 -0.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -1.8271 -0.9116 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4251 -1.3662 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -0.1739 -0.4543 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0865 0.6865 -0.0984 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4597 1.8206 0.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 1.8389 0.0654 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9286 0.5830 -0.4423 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 0.0679 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 0.6199 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 -0.0184 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 0.7834 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 -0.0312 0.3191 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6549 -1.1711 0.5925 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4902 0.8614 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 1.9656 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 0.7538 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 -1.2928 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 -2.8767 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -2.0718 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 2.6717 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 2.6104 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 0.3162 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -1.0093 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 0.4925 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 1.7115 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 0.0006 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -1.0059 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 1.2599 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 1.5668 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3801 1.7841 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.228951 1.054944 0.609757 0 M V30 2 C -4.429750 0.209393 0.007543 0 VAL=3 M V30 3 N -4.706876 -1.049300 -0.431661 0 M V30 4 C -3.725090 -1.827070 -0.911623 0 VAL=3 M V30 5 N -2.425071 -1.366243 -0.941263 0 M V30 6 C -2.084717 -0.173908 -0.454324 0 VAL=3 M V30 7 C -3.086530 0.686523 -0.098412 0 VAL=3 M V30 8 N -2.459706 1.820554 0.368243 0 M V30 9 C -1.206149 1.838919 0.065376 0 VAL=3 M V30 10 N -0.928622 0.583026 -0.442287 0 M V30 11 C 0.499226 0.067891 -0.607607 0 M V30 12 C 1.617871 0.619902 0.223618 0 M V30 13 C 2.894935 -0.018373 -0.312637 0 M V30 14 C 4.084786 0.783409 0.232347 0 M V30 15 C 5.555595 -0.031157 0.319120 0 VAL=3 M V30 16 O 5.654861 -1.171068 0.592485 0 VAL=1 M V30 17 O 6.490200 0.861447 0.275791 0 M V30 18 H -4.915433 1.965591 0.865615 0 M V30 19 H -5.975879 0.753833 1.245965 0 M V30 20 H -5.692316 -1.292835 -0.390628 0 M V30 21 H -3.925974 -2.876749 -1.066837 0 M V30 22 H -1.646762 -2.071845 -1.171887 0 M V30 23 H -2.883263 2.671737 0.726610 0 M V30 24 H -0.550446 2.610365 0.186006 0 M V30 25 H 0.823863 0.316237 -1.617041 0 M V30 26 H 0.417946 -1.009273 -0.677216 0 M V30 27 H 1.503901 0.492544 1.250975 0 M V30 28 H 1.742423 1.711544 -0.028243 0 M V30 29 H 2.952914 0.000636 -1.351866 0 M V30 30 H 2.834590 -1.005900 0.130971 0 M V30 31 H 3.912463 1.259882 1.177591 0 M V30 32 H 4.281168 1.566847 -0.509604 0 M V30 33 H 6.380102 1.784082 0.392355 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.797395

-53.381539

914ba3627bec4102b1b9332ddd1870fc02f7667c4d32875e9f90a452cb165b25

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -5.437 1.502 -0.659 C -4.435 0.589 -0.431 N -4.654 -0.694 -0.767 C -3.830 -1.693 -0.657 N -2.533 -1.557 -0.407 C -2.162 -0.317 0.042 C -3.030 0.793 -0.170 N -2.231 1.837 0.290 C -1.009 1.454 0.501 N -0.871 0.141 0.219 C 0.348 -0.700 0.604 C 1.630 0.197 0.487 C 3.004 -0.461 0.274 C 4.045 0.616 0.308 C 5.535 0.365 -0.217 O 5.904 -0.711 -0.539 O 6.340 1.394 -0.041 H -5.282 2.478 -0.487 H -6.330 1.131 -1.052 H -5.550 -0.753 -1.220 H -4.235 -2.699 -0.939 H -1.910 -2.446 -0.452 H -2.572 2.727 0.623 H -0.374 2.219 0.967 H 0.434 -1.639 0.053 H 0.230 -1.075 1.620 H 1.640 0.701 1.469 H 1.516 0.992 -0.207 H 2.926 -0.875 -0.734 H 3.278 -1.260 0.958 H 4.193 1.043 1.284 H 3.604 1.372 -0.366 H 6.069 2.261 0.255[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.4372 1.5015 -0.6592 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 0.5893 -0.4314 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6536 -0.6939 -0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -1.6926 -0.6567 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5326 -1.5569 -0.4073 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -0.3168 0.0424 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0304 0.7934 -0.1703 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2314 1.8370 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 1.4536 0.5010 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8709 0.1406 0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 -0.7003 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6302 0.1971 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.4608 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 0.6163 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 0.3652 -0.2169 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9041 -0.7112 -0.5393 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3405 1.3937 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 2.4776 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3299 1.1310 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5498 -0.7533 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 -2.6985 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -2.4459 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 2.7273 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 2.2193 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -1.6385 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 -1.0754 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 0.7012 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 0.9923 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -0.8752 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -1.2599 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 1.0431 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 1.3716 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.2611 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.437203 1.501530 -0.659231 0 M V30 2 C -4.434710 0.589289 -0.431437 0 VAL=3 M V30 3 N -4.653572 -0.693912 -0.767293 0 M V30 4 C -3.830378 -1.692564 -0.656682 0 VAL=3 M V30 5 N -2.532578 -1.556945 -0.407330 0 M V30 6 C -2.161555 -0.316797 0.042396 0 VAL=3 M V30 7 C -3.030380 0.793365 -0.170303 0 VAL=3 M V30 8 N -2.231424 1.837020 0.290277 0 M V30 9 C -1.009004 1.453574 0.501038 0 VAL=3 M V30 10 N -0.870900 0.140555 0.219409 0 M V30 11 C 0.348258 -0.700307 0.604278 0 M V30 12 C 1.630193 0.197100 0.487297 0 M V30 13 C 3.004364 -0.460763 0.274217 0 M V30 14 C 4.044917 0.616297 0.307578 0 M V30 15 C 5.534571 0.365241 -0.216878 0 VAL=3 M V30 16 O 5.904139 -0.711240 -0.539302 0 VAL=1 M V30 17 O 6.340480 1.393677 -0.040738 0 M V30 18 H -5.282123 2.477577 -0.486605 0 M V30 19 H -6.329852 1.131034 -1.052462 0 M V30 20 H -5.549810 -0.753294 -1.219717 0 M V30 21 H -4.235095 -2.698518 -0.938862 0 M V30 22 H -1.910384 -2.445901 -0.452043 0 M V30 23 H -2.571980 2.727323 0.623166 0 M V30 24 H -0.374411 2.219324 0.967145 0 M V30 25 H 0.433721 -1.638539 0.053054 0 M V30 26 H 0.229602 -1.075445 1.620006 0 M V30 27 H 1.639796 0.701224 1.468535 0 M V30 28 H 1.516337 0.992321 -0.207007 0 M V30 29 H 2.926292 -0.875218 -0.733711 0 M V30 30 H 3.278384 -1.259871 0.958053 0 M V30 31 H 4.193373 1.043120 1.284107 0 M V30 32 H 3.603655 1.371644 -0.365640 0 M V30 33 H 6.068976 2.261061 0.255383 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.812793

-53.389212

45017ce3dcf92eb9f84af1f6641560688c6de95954a091a53347a9713635d86a

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -5.427 1.040 -0.575 C -4.352 0.274 -0.548 N -4.318 -1.051 -0.941 C -3.266 -1.882 -0.735 N -2.035 -1.473 -0.457 C -1.976 -0.176 0.036 C -3.080 0.701 0.019 N -2.536 1.819 0.603 C -1.256 1.634 1.009 N -0.837 0.408 0.658 C 0.545 -0.106 0.482 C 1.522 1.113 -0.064 C 3.004 0.834 -0.718 C 4.304 1.111 0.042 C 5.147 -0.118 0.063 O 4.800 -1.276 -0.093 O 6.417 0.187 0.118 H -5.464 1.979 -0.170 H -6.310 0.785 -1.002 H -5.174 -1.604 -1.220 H -3.391 -2.883 -1.043 H -1.186 -2.039 -0.296 H -3.233 2.570 0.799 H -0.646 2.477 1.315 H 0.448 -0.810 -0.310 H 0.994 -0.392 1.409 H 1.502 1.640 0.843 H 0.897 1.451 -0.857 H 2.844 1.483 -1.601 H 3.072 -0.161 -1.149 H 4.103 1.159 1.057 H 4.898 2.038 -0.270 H 6.733 1.097 -0.070[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.4275 1.0402 -0.5747 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 0.2737 -0.5479 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3180 -1.0511 -0.9414 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -1.8819 -0.7345 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0354 -1.4730 -0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -0.1758 0.0358 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0798 0.7009 0.0189 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5358 1.8188 0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 1.6338 1.0093 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8373 0.4077 0.6576 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -0.1063 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 1.1126 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 0.8340 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 1.1108 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 -0.1176 0.0631 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8002 -1.2764 -0.0929 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4170 0.1869 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4635 1.9788 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3099 0.7850 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 -1.6035 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3911 -2.8835 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -2.0388 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 2.5700 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 2.4770 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -0.8099 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -0.3919 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 1.6400 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 1.4509 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 1.4833 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -0.1612 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 1.1590 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 2.0381 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 1.0972 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.427487 1.040167 -0.574658 0 M V30 2 C -4.352247 0.273733 -0.547940 0 VAL=3 M V30 3 N -4.317952 -1.051083 -0.941430 0 M V30 4 C -3.265646 -1.881950 -0.734546 0 VAL=3 M V30 5 N -2.035420 -1.472976 -0.457407 0 M V30 6 C -1.976271 -0.175795 0.035788 0 VAL=3 M V30 7 C -3.079782 0.700903 0.018949 0 VAL=3 M V30 8 N -2.535769 1.818772 0.603013 0 M V30 9 C -1.255907 1.633780 1.009297 0 VAL=3 M V30 10 N -0.837261 0.407664 0.657642 0 M V30 11 C 0.544853 -0.106262 0.482074 0 M V30 12 C 1.522430 1.112633 -0.064348 0 M V30 13 C 3.003729 0.834018 -0.717878 0 M V30 14 C 4.304321 1.110832 0.041745 0 M V30 15 C 5.146931 -0.117640 0.063108 0 VAL=3 M V30 16 O 4.800207 -1.276443 -0.092928 0 VAL=1 M V30 17 O 6.417016 0.186880 0.118253 0 M V30 18 H -5.463517 1.978849 -0.169883 0 M V30 19 H -6.309925 0.784969 -1.001790 0 M V30 20 H -5.174432 -1.603523 -1.220288 0 M V30 21 H -3.391088 -2.883473 -1.043149 0 M V30 22 H -1.186342 -2.038841 -0.295787 0 M V30 23 H -3.233422 2.570045 0.798906 0 M V30 24 H -0.646006 2.477017 1.314801 0 M V30 25 H 0.447785 -0.809937 -0.309723 0 M V30 26 H 0.993768 -0.391860 1.409184 0 M V30 27 H 1.501861 1.639955 0.843367 0 M V30 28 H 0.897323 1.450939 -0.857326 0 M V30 29 H 2.844286 1.483265 -1.600720 0 M V30 30 H 3.072307 -0.161247 -1.148638 0 M V30 31 H 4.103350 1.158990 1.056596 0 M V30 32 H 4.897656 2.038131 -0.270165 0 M V30 33 H 6.733432 1.097178 -0.070486 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.80131

-53.371301

eeaa046d9a7cf58d74113c4bda0067da6b62b537ab1abff33309edb24a551d1f

[H].[H].[H].[H].[H].[H]OC(O)C([H])([H])C([H])CCN1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -5.516 1.021 -0.465 C -4.430 0.279 -0.405 N -4.423 -1.036 -0.931 C -3.367 -1.845 -0.973 N -2.168 -1.459 -0.505 C -2.038 -0.119 -0.061 C -3.139 0.725 0.007 N -2.651 1.924 0.551 C -1.345 1.790 0.776 N -0.935 0.548 0.394 C 0.446 -0.008 0.690 C 1.672 0.905 0.091 C 2.928 -0.004 0.270 C 4.179 0.884 -0.090 C 5.481 -0.016 -0.126 O 5.273 -1.162 -0.481 O 6.618 0.574 0.114 H -5.488 1.965 -0.121 H -6.415 0.714 -0.890 H -5.290 -1.384 -1.392 H -3.446 -2.847 -1.423 H -1.417 -2.128 -0.555 H -3.158 2.785 0.672 H -0.640 2.514 1.147 H 0.411 -1.164 0.173 H 0.509 -0.119 1.984 H 1.740 2.053 0.688 H 1.498 1.163 -1.119 H 2.888 -0.997 -0.357 H 2.934 -0.339 1.436 H 4.403 1.672 0.686 H 4.110 1.289 -1.163 H 6.691 1.542 0.249[\XYZ]

[V2000] ChemNLP 3D 33 29 0 0 0 0 0 0 0 0999 V2000 -5.5165 1.0213 -0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4303 0.2793 -0.4054 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4234 -1.0362 -0.9307 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -1.8447 -0.9727 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1677 -1.4589 -0.5045 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -0.1190 -0.0613 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1392 0.7245 0.0067 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6509 1.9244 0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 1.7900 0.7761 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9349 0.5480 0.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -0.0076 0.6895 C 0 0 0 0 0 2 0 0 0 0 0 0 1.6723 0.9047 0.0907 C 0 0 0 0 0 2 0 0 0 0 0 0 2.9282 -0.0038 0.2696 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1794 0.8837 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 -0.0158 -0.1262 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2729 -1.1620 -0.4815 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6180 0.5741 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 1.9653 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4145 0.7137 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2904 -1.3836 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -2.8470 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 -2.1284 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 2.7851 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 2.5145 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -1.1638 0.1732 H 0 0 0 0 0 15 0 0 0 0 0 0 0.5090 -0.1193 1.9844 H 0 0 0 0 0 15 0 0 0 0 0 0 1.7400 2.0533 0.6880 H 0 0 0 0 0 15 0 0 0 0 0 0 1.4979 1.1630 -1.1192 H 0 0 0 0 0 15 0 0 0 0 0 0 2.8879 -0.9972 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -0.3392 1.4360 H 0 0 0 0 0 15 0 0 0 0 0 0 4.4030 1.6723 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 1.2891 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6905 1.5424 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 29 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.516459 1.021285 -0.464980 0 M V30 2 C -4.430332 0.279313 -0.405428 0 VAL=3 M V30 3 N -4.423407 -1.036212 -0.930746 0 M V30 4 C -3.367061 -1.844740 -0.972712 0 VAL=3 M V30 5 N -2.167709 -1.458937 -0.504544 0 M V30 6 C -2.037612 -0.119042 -0.061257 0 VAL=3 M V30 7 C -3.139205 0.724501 0.006685 0 VAL=3 M V30 8 N -2.650884 1.924354 0.550877 0 M V30 9 C -1.344816 1.790004 0.776068 0 VAL=3 M V30 10 N -0.934873 0.547994 0.393525 0 M V30 11 C 0.446054 -0.007612 0.689508 0 VAL=2 M V30 12 C 1.672299 0.904667 0.090722 0 VAL=2 M V30 13 C 2.928208 -0.003802 0.269571 0 VAL=3 M V30 14 C 4.179352 0.883733 -0.090473 0 M V30 15 C 5.480654 -0.015803 -0.126209 0 VAL=3 M V30 16 O 5.272944 -1.162015 -0.481456 0 VAL=1 M V30 17 O 6.618050 0.574143 0.113937 0 M V30 18 H -5.488252 1.965287 -0.121431 0 M V30 19 H -6.414508 0.713668 -0.890033 0 M V30 20 H -5.290442 -1.383628 -1.391636 0 M V30 21 H -3.446108 -2.847033 -1.423092 0 M V30 22 H -1.417167 -2.128367 -0.555398 0 M V30 23 H -3.157673 2.785142 0.671579 0 M V30 24 H -0.640006 2.514489 1.147487 0 M V30 25 H 0.410865 -1.163812 0.173206 0 VAL=-1 M V30 26 H 0.508997 -0.119295 1.984361 0 VAL=-1 M V30 27 H 1.739992 2.053307 0.687956 0 VAL=-1 M V30 28 H 1.497911 1.163033 -1.119199 0 VAL=-1 M V30 29 H 2.887924 -0.997205 -0.356900 0 M V30 30 H 2.934120 -0.339216 1.436022 0 VAL=-1 M V30 31 H 4.402978 1.672281 0.685988 0 M V30 32 H 4.110358 1.289067 -1.163480 0 M V30 33 H 6.690536 1.542364 0.249357 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 12 13 M V30 22 1 13 14 M V30 23 1 13 29 M V30 24 1 14 15 M V30 25 1 14 31 M V30 26 1 14 32 M V30 27 1 15 16 M V30 28 1 15 17 M V30 29 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.788362

-53.358889

921996e097a7b2b1dfc785e46b9263cceb5ea501d366d97640ef5b29b70ace39

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -5.579 0.914 -0.038 C -4.450 0.253 -0.284 N -4.510 -1.027 -0.759 C -3.451 -1.787 -1.038 N -2.187 -1.364 -0.777 C -2.024 -0.104 -0.222 C -3.124 0.743 -0.049 N -2.595 1.904 0.482 C -1.266 1.749 0.642 N -0.892 0.529 0.183 C 0.475 -0.079 0.215 C 1.659 0.907 0.180 C 2.958 0.112 0.160 C 4.231 0.972 -0.061 C 5.457 0.001 0.016 O 5.248 -1.221 0.216 O 6.636 0.540 -0.100 H -5.553 1.879 0.251 H -6.503 0.525 -0.280 H -5.435 -1.389 -0.942 H -3.567 -2.775 -1.501 H -1.407 -2.019 -0.886 H -3.076 2.746 0.812 H -0.627 2.514 1.031 H 0.561 -0.767 -0.628 H 0.528 -0.720 1.124 H 1.598 1.620 0.999 H 1.625 1.483 -0.769 H 2.901 -0.664 -0.644 H 3.067 -0.447 1.118 H 4.336 1.723 0.747 H 4.197 1.470 -1.071 H 6.815 1.525 -0.312[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.5789 0.9139 -0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 0.2527 -0.2843 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5095 -1.0273 -0.7588 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 -1.7869 -1.0383 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1873 -1.3637 -0.7772 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 -0.1044 -0.2224 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1240 0.7435 -0.0488 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5945 1.9035 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 1.7487 0.6425 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8920 0.5293 0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 -0.0788 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 0.9067 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 0.1117 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 0.9723 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 0.0011 0.0162 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2480 -1.2213 0.2159 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6363 0.5401 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5534 1.8788 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 0.5252 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 -1.3889 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 -2.7754 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -2.0187 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 2.7460 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 2.5143 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -0.7672 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -0.7200 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 1.6198 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 1.4834 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -0.6639 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -0.4474 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 1.7230 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 1.4703 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 1.5248 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.578882 0.913927 -0.037706 0 M V30 2 C -4.449545 0.252684 -0.284321 0 VAL=3 M V30 3 N -4.509507 -1.027307 -0.758785 0 M V30 4 C -3.451418 -1.786885 -1.038300 0 VAL=3 M V30 5 N -2.187339 -1.363740 -0.777173 0 M V30 6 C -2.023879 -0.104439 -0.222396 0 VAL=3 M V30 7 C -3.124022 0.743480 -0.048801 0 VAL=3 M V30 8 N -2.594531 1.903514 0.482136 0 M V30 9 C -1.265957 1.748695 0.642470 0 VAL=3 M V30 10 N -0.892006 0.529328 0.182697 0 M V30 11 C 0.475400 -0.078782 0.214843 0 M V30 12 C 1.659264 0.906738 0.180320 0 M V30 13 C 2.958393 0.111724 0.160190 0 M V30 14 C 4.230914 0.972291 -0.061410 0 M V30 15 C 5.456779 0.001140 0.016187 0 VAL=3 M V30 16 O 5.248009 -1.221255 0.215883 0 VAL=1 M V30 17 O 6.636307 0.540142 -0.099979 0 M V30 18 H -5.553401 1.878799 0.251314 0 M V30 19 H -6.502737 0.525226 -0.280147 0 M V30 20 H -5.435388 -1.388936 -0.941848 0 M V30 21 H -3.567326 -2.775405 -1.501474 0 M V30 22 H -1.407323 -2.018660 -0.885778 0 M V30 23 H -3.076342 2.745990 0.811715 0 M V30 24 H -0.627008 2.514262 1.030659 0 M V30 25 H 0.561160 -0.767213 -0.628253 0 M V30 26 H 0.528213 -0.719991 1.123987 0 M V30 27 H 1.597646 1.619760 0.999031 0 M V30 28 H 1.624634 1.483353 -0.768928 0 M V30 29 H 2.901474 -0.663941 -0.643506 0 M V30 30 H 3.066956 -0.447352 1.117694 0 M V30 31 H 4.336244 1.722987 0.747245 0 M V30 32 H 4.197311 1.470313 -1.071326 0 M V30 33 H 6.815258 1.524777 -0.312325 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.874682

-53.439399

245a07c45f83872c9638c50b4a6f0febdf02b574d8bf2043005c265a90d04972

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])N([H])C2C(N([H])[H])N([H])C([H])N([H])C21

[XYZ] 33 H16 C10 N5 O2 N -5.523 1.094 -0.228 C -4.462 0.330 -0.298 N -4.588 -0.999 -0.634 C -3.596 -1.884 -0.737 N -2.311 -1.485 -0.586 C -2.044 -0.179 -0.241 C -3.086 0.730 -0.098 N -2.464 1.886 0.305 C -1.166 1.695 0.436 N -0.867 0.442 0.068 C 0.503 -0.169 0.079 C 1.651 0.850 0.427 C 2.961 0.080 0.274 C 4.220 0.962 0.374 C 5.466 0.066 -0.054 O 5.297 -1.078 -0.419 O 6.595 0.638 0.087 H -5.472 2.073 0.024 H -6.489 0.789 -0.402 H -5.523 -1.392 -0.817 H -3.770 -2.917 -1.055 H -1.566 -2.160 -0.631 H -2.903 2.746 0.569 H -0.452 2.471 0.737 H 0.676 -0.575 -0.950 H 0.453 -1.003 0.830 H 1.541 1.177 1.490 H 1.637 1.714 -0.289 H 3.002 -0.387 -0.747 H 3.007 -0.738 1.002 H 4.416 1.358 1.395 H 4.221 1.814 -0.351 H 6.661 1.555 0.472[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.5229 1.0944 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 0.3296 -0.2981 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5875 -0.9985 -0.6344 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -1.8843 -0.7372 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3111 -1.4854 -0.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -0.1790 -0.2410 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0860 0.7299 -0.0983 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4644 1.8860 0.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 1.6948 0.4365 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8672 0.4424 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 -0.1693 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 0.8497 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 0.0804 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 0.9622 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 0.0663 -0.0537 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2973 -1.0778 -0.4188 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5953 0.6377 0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4720 2.0734 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 0.7889 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5225 -1.3920 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -2.9172 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 -2.1601 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 2.7460 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 2.4705 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -0.5750 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 -1.0029 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 1.1772 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 1.7136 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -0.3865 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -0.7376 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 1.3577 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 1.8136 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 1.5548 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 17 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -5.522937 1.094434 -0.227772 0 M V30 2 C -4.462309 0.329583 -0.298137 0 VAL=3 M V30 3 N -4.587513 -0.998520 -0.634391 0 M V30 4 C -3.595784 -1.884286 -0.737224 0 VAL=3 M V30 5 N -2.311124 -1.485352 -0.586043 0 M V30 6 C -2.043822 -0.178989 -0.240981 0 VAL=3 M V30 7 C -3.085998 0.729899 -0.098326 0 VAL=3 M V30 8 N -2.464401 1.885960 0.304825 0 M V30 9 C -1.165638 1.694794 0.436470 0 VAL=3 M V30 10 N -0.867157 0.442400 0.067988 0 M V30 11 C 0.502583 -0.169302 0.079065 0 M V30 12 C 1.650954 0.849673 0.426671 0 M V30 13 C 2.960517 0.080359 0.274169 0 M V30 14 C 4.219774 0.962219 0.373957 0 M V30 15 C 5.465783 0.066349 -0.053690 0 VAL=3 M V30 16 O 5.297281 -1.077821 -0.418812 0 VAL=1 M V30 17 O 6.595278 0.637693 0.087219 0 M V30 18 H -5.471964 2.073438 0.023601 0 M V30 19 H -6.489276 0.788913 -0.402153 0 M V30 20 H -5.522532 -1.392034 -0.816607 0 M V30 21 H -3.770201 -2.917245 -1.054530 0 M V30 22 H -1.566086 -2.160141 -0.631117 0 M V30 23 H -2.903089 2.746049 0.569500 0 M V30 24 H -0.452176 2.470527 0.737130 0 M V30 25 H 0.676304 -0.574980 -0.950369 0 M V30 26 H 0.452536 -1.002852 0.830474 0 M V30 27 H 1.540854 1.177160 1.490443 0 M V30 28 H 1.637373 1.713590 -0.289417 0 M V30 29 H 3.002250 -0.386531 -0.747028 0 M V30 30 H 3.006795 -0.737641 1.001870 0 M V30 31 H 4.415836 1.357682 1.395209 0 M V30 32 H 4.220584 1.813593 -0.350883 0 M V30 33 H 6.661185 1.554784 0.472215 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 22 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 9 10 M V30 18 1 9 24 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 11 26 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 29 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 14 31 M V30 31 1 14 32 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3

-813.882881

-53.44427

699ffa4cbe05a17d1b91a040a917936b38e49219d7bc395c45fc179e9e6d68f8

[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 1.824 -1.813 -1.218 C 3.174 -1.538 -0.569 S 3.622 0.224 -0.572 C 2.443 0.900 0.646 N 3.144 1.465 1.781 N 1.656 1.931 -0.018 C 0.668 2.521 0.889 C -0.543 1.630 0.942 C -1.422 1.560 1.973 C -2.586 0.698 1.968 O -3.407 0.587 2.842 N -2.665 -0.049 0.764 N -3.659 -0.955 0.504 C -3.395 -1.448 -0.688 N -4.134 -2.419 -1.266 C -2.203 -0.870 -1.234 N -1.587 -1.085 -2.463 O -2.089 -1.874 -3.238 O -0.565 -0.455 -2.693 C -1.782 0.026 -0.249 N -0.734 0.869 -0.171 H 1.649 -2.888 -1.273 H 1.793 -1.399 -2.225 H 1.018 -1.362 -0.639 H 3.197 -1.930 0.452 H 3.969 -2.023 -1.138 H 1.768 0.115 1.005 H 3.623 0.718 2.269 H 3.845 2.116 1.444 H 2.295 2.660 -0.330 H 1.080 2.671 1.896 H 0.376 3.494 0.481 H -1.276 2.163 2.860 H -5.059 -2.566 -0.900 H -3.982 -2.577 -2.249 H -0.056 0.903 -0.929[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.8242 -1.8126 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -1.5381 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 0.2240 -0.5721 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 0.9001 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 1.4655 1.7807 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 1.9313 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 2.5209 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 1.6304 0.9422 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4219 1.5605 1.9731 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5862 0.6978 1.9683 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4070 0.5867 2.8422 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6645 -0.0487 0.7641 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 -0.9553 0.5043 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.3947 -1.4483 -0.6880 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1343 -2.4185 -1.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -0.8699 -1.2337 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5867 -1.0851 -2.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -1.8739 -3.2381 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5654 -0.4554 -2.6934 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7822 0.0258 -0.2488 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7342 0.8686 -0.1705 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -2.8880 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.3995 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -1.3622 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -1.9295 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -2.0228 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 0.1152 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 0.7176 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 2.1161 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 2.6597 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 2.6710 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 3.4941 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 2.1627 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 -2.5657 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 -2.5775 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 0.9030 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.824182 -1.812591 -1.218268 0 M V30 2 C 3.173553 -1.538139 -0.568862 0 M V30 3 S 3.622389 0.224032 -0.572075 0 M V30 4 C 2.442826 0.900055 0.646411 0 M V30 5 N 3.143823 1.465458 1.780664 0 M V30 6 N 1.656119 1.931346 -0.017791 0 M V30 7 C 0.667745 2.520855 0.888884 0 M V30 8 C -0.542963 1.630428 0.942180 0 VAL=3 M V30 9 C -1.421863 1.560482 1.973147 0 VAL=3 M V30 10 C -2.586213 0.697754 1.968307 0 VAL=3 M V30 11 O -3.406981 0.586725 2.842189 0 VAL=1 M V30 12 N -2.664507 -0.048716 0.764077 0 M V30 13 N -3.659007 -0.955289 0.504331 0 VAL=2 M V30 14 C -3.394719 -1.448337 -0.687972 0 VAL=3 M V30 15 N -4.134305 -2.418542 -1.265948 0 M V30 16 C -2.202928 -0.869936 -1.233696 0 VAL=3 M V30 17 N -1.586718 -1.085056 -2.462619 0 M V30 18 O -2.088517 -1.873857 -3.238071 0 VAL=1 M V30 19 O -0.565426 -0.455400 -2.693397 0 VAL=1 M V30 20 C -1.782250 0.025850 -0.248832 0 VAL=3 M V30 21 N -0.734234 0.868593 -0.170532 0 M V30 22 H 1.648998 -2.887994 -1.273092 0 M V30 23 H 1.793325 -1.399472 -2.225498 0 M V30 24 H 1.017530 -1.362164 -0.639197 0 M V30 25 H 3.196518 -1.929505 0.451678 0 M V30 26 H 3.969285 -2.022840 -1.138148 0 M V30 27 H 1.768114 0.115177 1.004964 0 M V30 28 H 3.622679 0.717584 2.268622 0 M V30 29 H 3.845265 2.116104 1.443930 0 M V30 30 H 2.294805 2.659749 -0.329772 0 M V30 31 H 1.079737 2.671037 1.895502 0 M V30 32 H 0.376438 3.494093 0.480721 0 M V30 33 H -1.275696 2.162654 2.859759 0 M V30 34 H -5.058687 -2.565689 -0.899865 0 M V30 35 H -3.982310 -2.577474 -2.248973 0 M V30 36 H -0.056008 0.903027 -0.928818 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.256512

-69.319162

69bae85229796d4c3049acbb7dab6a982f66aad50cb9855807ddfdd9f22c1710

[H].[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 2.743 -2.268 -0.331 C 3.787 -1.162 -0.519 S 3.029 0.451 -0.980 C 2.470 1.020 0.601 N 3.568 1.301 1.591 N 1.829 2.262 0.308 C 0.772 2.339 1.275 C -0.483 1.472 0.994 C -1.447 1.433 1.950 C -2.630 0.707 1.927 O -3.478 0.711 2.784 N -2.733 -0.182 0.770 N -3.872 -0.790 0.374 C -3.532 -1.252 -0.852 N -4.475 -1.699 -1.690 C -2.230 -0.938 -1.255 N -1.676 -1.277 -2.490 O -2.222 -2.128 -3.213 O -0.595 -0.689 -2.736 C -1.709 -0.293 -0.151 N -0.664 0.595 0.005 H 3.098 -2.905 0.389 H 2.581 -2.717 -1.268 H 1.804 -1.820 0.044 H 4.341 -0.947 0.368 H 4.487 -1.430 -1.298 H 1.731 0.225 1.163 H 3.608 0.445 2.151 H 4.398 1.406 0.989 H 2.531 2.994 0.455 H 1.108 2.022 2.274 H 0.353 3.320 1.294 H -1.460 1.911 2.931 H -5.432 -1.735 -1.393 H -4.239 -1.855 -2.647 H -0.090 0.703 -0.902[\XYZ]

[V2000] ChemNLP 3D 36 36 0 0 0 0 0 0 0 0999 V2000 2.7430 -2.2677 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -1.1625 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 0.4506 -0.9799 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 1.0204 0.6006 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5678 1.3006 1.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 2.2621 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 2.3390 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 1.4719 0.9945 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4469 1.4331 1.9499 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6296 0.7066 1.9266 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4780 0.7112 2.7839 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7326 -0.1820 0.7697 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 -0.7901 0.3742 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.5315 -1.2515 -0.8515 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4752 -1.6986 -1.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 -0.9380 -1.2547 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6764 -1.2768 -2.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 -2.1282 -3.2134 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5954 -0.6895 -2.7362 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7090 -0.2926 -0.1513 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6636 0.5951 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 -2.9049 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -2.7173 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -1.8196 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -0.9467 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -1.4304 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 0.2247 1.1626 H 0 0 0 0 0 15 0 0 0 0 0 0 3.6082 0.4452 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 1.4061 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 2.9935 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 2.0216 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 3.3200 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 1.9112 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4317 -1.7352 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 -1.8547 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 0.7028 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.742996 -2.267659 -0.330961 0 M V30 2 C 3.786738 -1.162500 -0.519085 0 M V30 3 S 3.028878 0.450614 -0.979882 0 M V30 4 C 2.470219 1.020438 0.600583 0 VAL=3 M V30 5 N 3.567818 1.300561 1.590629 0 M V30 6 N 1.829466 2.262087 0.307742 0 M V30 7 C 0.772250 2.338972 1.275438 0 M V30 8 C -0.483482 1.471922 0.994465 0 VAL=3 M V30 9 C -1.446923 1.433109 1.949903 0 VAL=3 M V30 10 C -2.629640 0.706617 1.926610 0 VAL=3 M V30 11 O -3.478013 0.711168 2.783875 0 VAL=1 M V30 12 N -2.732594 -0.181985 0.769657 0 M V30 13 N -3.871856 -0.790133 0.374153 0 VAL=2 M V30 14 C -3.531534 -1.251501 -0.851549 0 VAL=3 M V30 15 N -4.475179 -1.698619 -1.689972 0 M V30 16 C -2.230296 -0.938027 -1.254742 0 VAL=3 M V30 17 N -1.676430 -1.276789 -2.490269 0 M V30 18 O -2.222399 -2.128172 -3.213367 0 VAL=1 M V30 19 O -0.595390 -0.689452 -2.736198 0 VAL=1 M V30 20 C -1.709000 -0.292601 -0.151283 0 VAL=3 M V30 21 N -0.663640 0.595106 0.005481 0 M V30 22 H 3.098340 -2.904900 0.389167 0 M V30 23 H 2.580705 -2.717323 -1.268128 0 M V30 24 H 1.804268 -1.819638 0.043638 0 M V30 25 H 4.340547 -0.946728 0.367564 0 M V30 26 H 4.486783 -1.430352 -1.297548 0 M V30 27 H 1.730894 0.224740 1.162601 0 VAL=-1 M V30 28 H 3.608240 0.445236 2.150913 0 M V30 29 H 4.397721 1.406118 0.988902 0 M V30 30 H 2.530793 2.993521 0.454991 0 M V30 31 H 1.107761 2.021576 2.274098 0 M V30 32 H 0.353372 3.319994 1.293945 0 M V30 33 H -1.459589 1.911244 2.931464 0 M V30 34 H -5.431707 -1.735196 -1.393363 0 M V30 35 H -4.239360 -1.854681 -2.646754 0 M V30 36 H -0.089867 0.702830 -0.902171 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 5 28 M V30 12 1 5 29 M V30 13 1 6 7 M V30 14 1 6 30 M V30 15 1 7 8 M V30 16 1 7 31 M V30 17 1 7 32 M V30 18 1 8 9 M V30 19 1 8 21 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 12 13 M V30 25 1 12 20 M V30 26 1 13 14 M V30 27 1 14 15 M V30 28 1 14 16 M V30 29 1 15 34 M V30 30 1 15 35 M V30 31 1 16 17 M V30 32 1 16 20 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 20 21 M V30 36 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.172159

-69.241718

683b7686b8de147fd87064a299736039002e38d626d08f69789fab9708c4c1ed

[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 3.029 -1.344 -1.955 C 3.630 -1.330 -0.562 S 3.980 0.409 0.077 C 2.448 0.853 0.958 N 2.606 1.583 2.214 N 1.802 1.747 -0.070 C 0.632 2.502 0.252 C -0.428 1.500 0.622 C -1.119 1.508 1.773 C -2.222 0.621 1.910 O -3.046 0.641 2.760 N -2.482 -0.296 0.804 N -3.741 -0.864 0.628 C -3.755 -1.433 -0.571 N -4.872 -2.076 -1.103 C -2.540 -1.055 -1.250 N -2.124 -1.126 -2.579 O -2.870 -1.697 -3.321 O -0.970 -0.812 -2.828 C -1.790 -0.312 -0.341 N -0.672 0.468 -0.275 H 3.190 -2.377 -2.382 H 3.599 -0.616 -2.535 H 1.978 -1.041 -1.932 H 3.041 -1.764 0.213 H 4.644 -1.794 -0.524 H 1.881 -0.079 1.188 H 3.179 0.915 2.774 H 3.100 2.455 2.050 H 2.432 2.186 -0.732 H 0.866 3.181 1.097 H 0.434 3.093 -0.647 H -1.019 2.188 2.574 H -5.663 -2.116 -0.486 H -5.043 -2.230 -2.077 H -0.097 0.521 -1.132[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 3.0289 -1.3443 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -1.3302 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 0.4088 0.0769 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 0.8530 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 1.5830 2.2141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 1.7474 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 2.5021 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 1.5003 0.6217 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1190 1.5083 1.7731 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2216 0.6213 1.9095 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0459 0.6411 2.7596 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4817 -0.2959 0.8039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 -0.8637 0.6282 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.7554 -1.4327 -0.5708 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8720 -2.0757 -1.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 -1.0551 -1.2497 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1237 -1.1257 -2.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -1.6969 -3.3206 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.9697 -0.8125 -2.8281 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7902 -0.3124 -0.3415 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6720 0.4682 -0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 -2.3773 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -0.6162 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 -1.0413 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -1.7644 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -1.7944 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 -0.0787 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 0.9149 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 2.4546 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 2.1864 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 3.1813 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 3.0933 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 2.1875 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 -2.1156 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 -2.2303 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 0.5206 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.028869 -1.344282 -1.955107 0 M V30 2 C 3.630049 -1.330165 -0.561647 0 M V30 3 S 3.979909 0.408838 0.076890 0 M V30 4 C 2.447567 0.853001 0.957814 0 M V30 5 N 2.605622 1.583017 2.214133 0 M V30 6 N 1.801813 1.747363 -0.069596 0 M V30 7 C 0.631504 2.502150 0.251947 0 M V30 8 C -0.427712 1.500259 0.621708 0 VAL=3 M V30 9 C -1.118962 1.508316 1.773136 0 VAL=3 M V30 10 C -2.221634 0.621318 1.909545 0 VAL=3 M V30 11 O -3.045928 0.641085 2.759607 0 VAL=1 M V30 12 N -2.481720 -0.295926 0.803908 0 M V30 13 N -3.740879 -0.863727 0.628182 0 VAL=2 M V30 14 C -3.755360 -1.432711 -0.570842 0 VAL=3 M V30 15 N -4.872034 -2.075657 -1.103485 0 M V30 16 C -2.539911 -1.055094 -1.249743 0 VAL=3 M V30 17 N -2.123713 -1.125687 -2.579009 0 M V30 18 O -2.870066 -1.696926 -3.320577 0 VAL=1 M V30 19 O -0.969740 -0.812484 -2.828106 0 VAL=1 M V30 20 C -1.790210 -0.312352 -0.341498 0 VAL=3 M V30 21 N -0.672029 0.468205 -0.275309 0 M V30 22 H 3.189921 -2.377255 -2.382123 0 M V30 23 H 3.599441 -0.616209 -2.534779 0 M V30 24 H 1.978442 -1.041338 -1.932388 0 M V30 25 H 3.040525 -1.764358 0.212668 0 M V30 26 H 4.643618 -1.794397 -0.523543 0 M V30 27 H 1.881429 -0.078740 1.187662 0 M V30 28 H 3.179387 0.914876 2.773754 0 M V30 29 H 3.100272 2.454642 2.049968 0 M V30 30 H 2.431807 2.186390 -0.731597 0 M V30 31 H 0.866291 3.181338 1.097230 0 M V30 32 H 0.433685 3.093267 -0.646884 0 M V30 33 H -1.019148 2.187537 2.573584 0 M V30 34 H -5.662831 -2.115629 -0.485830 0 M V30 35 H -5.043451 -2.230339 -2.077084 0 M V30 36 H -0.097441 0.520581 -1.132464 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.197866

-69.259452

6709cc0d0f6df759862b67ed0359e6f0fd1591b0af3f36e1445ccac43ab28fad

[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 1.870 -2.280 -1.006 C 2.794 -1.607 0.001 S 3.149 0.126 -0.465 C 2.435 1.324 0.795 N 3.723 1.659 1.449 N 1.813 2.461 0.193 C 0.548 2.767 0.945 C -0.460 1.681 0.868 C -1.241 1.445 1.925 C -2.385 0.515 1.967 O -3.213 0.431 2.896 N -2.513 -0.249 0.784 N -3.426 -1.219 0.489 C -3.216 -1.524 -0.763 N -4.054 -2.290 -1.456 C -2.012 -0.963 -1.261 N -1.741 -0.986 -2.673 O -2.584 -1.537 -3.343 O -0.617 -0.685 -3.071 C -1.672 -0.023 -0.278 N -0.660 0.920 -0.244 H 1.632 -3.294 -0.769 H 2.170 -2.177 -2.076 H 0.861 -1.736 -0.982 H 2.127 -1.618 0.796 H 3.658 -2.157 0.006 H 1.783 0.898 1.554 H 3.546 2.130 2.329 H 4.302 0.845 1.595 H 2.431 3.199 0.323 H 0.695 2.976 2.029 H 0.320 3.667 0.344 H -1.196 1.985 2.870 H -4.953 -2.389 -1.064 H -3.730 -2.855 -2.236 H -0.094 0.996 -1.121[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.8697 -2.2803 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -1.6068 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 0.1260 -0.4653 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 1.3243 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 1.6594 1.4492 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 2.4610 0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 2.7673 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 1.6813 0.8680 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2408 1.4447 1.9249 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3848 0.5146 1.9675 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2129 0.4306 2.8964 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5133 -0.2494 0.7836 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -1.2186 0.4895 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.2158 -1.5243 -0.7632 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0541 -2.2900 -1.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -0.9634 -1.2608 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7407 -0.9862 -2.6729 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -1.5373 -3.3426 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6172 -0.6850 -3.0713 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6717 -0.0229 -0.2781 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6597 0.9198 -0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -3.2942 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -2.1772 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 -1.7357 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -1.6177 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -2.1568 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 0.8978 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 2.1300 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 0.8447 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 3.1995 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 2.9758 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 3.6674 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 1.9850 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 -2.3894 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -2.8551 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 0.9962 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.869693 -2.280274 -1.005642 0 M V30 2 C 2.793800 -1.606779 0.001291 0 M V30 3 S 3.149191 0.125979 -0.465321 0 M V30 4 C 2.435227 1.324299 0.794717 0 M V30 5 N 3.723431 1.659437 1.449247 0 M V30 6 N 1.812862 2.460991 0.192519 0 M V30 7 C 0.547626 2.767307 0.945223 0 M V30 8 C -0.459868 1.681264 0.867988 0 VAL=3 M V30 9 C -1.240752 1.444743 1.924934 0 VAL=3 M V30 10 C -2.384803 0.514626 1.967455 0 VAL=3 M V30 11 O -3.212858 0.430599 2.896375 0 VAL=1 M V30 12 N -2.513298 -0.249413 0.783593 0 M V30 13 N -3.426293 -1.218637 0.489492 0 VAL=2 M V30 14 C -3.215772 -1.524322 -0.763213 0 VAL=3 M V30 15 N -4.054094 -2.290002 -1.456018 0 M V30 16 C -2.012090 -0.963394 -1.260820 0 VAL=3 M V30 17 N -1.740652 -0.986237 -2.672945 0 M V30 18 O -2.584070 -1.537261 -3.342570 0 VAL=1 M V30 19 O -0.617179 -0.685031 -3.071301 0 VAL=1 M V30 20 C -1.671658 -0.022875 -0.278127 0 VAL=3 M V30 21 N -0.659665 0.919762 -0.243994 0 M V30 22 H 1.631946 -3.294246 -0.769223 0 M V30 23 H 2.170099 -2.177247 -2.076218 0 M V30 24 H 0.861076 -1.735687 -0.981999 0 M V30 25 H 2.127158 -1.617706 0.795861 0 M V30 26 H 3.658434 -2.156839 0.006401 0 M V30 27 H 1.782578 0.897839 1.553836 0 M V30 28 H 3.545772 2.130025 2.328783 0 M V30 29 H 4.302367 0.844738 1.595311 0 M V30 30 H 2.431280 3.199492 0.322764 0 M V30 31 H 0.695499 2.975799 2.029082 0 M V30 32 H 0.319951 3.667420 0.343849 0 M V30 33 H -1.195819 1.985043 2.870151 0 M V30 34 H -4.953023 -2.389442 -1.064150 0 M V30 35 H -3.730450 -2.855144 -2.235880 0 M V30 36 H -0.094393 0.996244 -1.121268 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.16373

-69.231139

1e625cada673fad29e9ec253cfcbb54b0f70e6cd14edc7fbe7001e82250e6e5d

[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 1.959 -1.906 -1.512 C 3.279 -1.512 -0.814 S 3.533 0.288 -0.755 C 2.395 0.809 0.554 N 3.186 1.263 1.681 N 1.619 1.917 0.076 C 0.681 2.457 1.073 C -0.573 1.650 1.135 C -1.571 1.658 2.088 C -2.826 0.857 1.934 O -3.797 0.905 2.681 N -2.682 -0.041 0.821 N -3.719 -0.898 0.471 C -3.393 -1.431 -0.671 N -4.054 -2.470 -1.228 C -2.117 -0.909 -1.178 N -1.429 -1.138 -2.357 O -1.961 -1.867 -3.187 O -0.383 -0.514 -2.527 C -1.712 0.001 -0.151 N -0.625 0.753 0.073 H 1.939 -2.990 -1.852 H 1.874 -1.208 -2.391 H 1.132 -1.610 -0.761 H 3.297 -1.958 0.195 H 4.109 -1.923 -1.446 H 1.663 -0.002 0.820 H 3.650 0.500 2.162 H 3.911 1.850 1.360 H 2.221 2.707 -0.240 H 1.089 2.440 2.086 H 0.452 3.524 0.801 H -1.601 2.389 2.892 H -4.944 -2.813 -0.836 H -3.750 -2.850 -2.127 H 0.135 0.848 -0.631[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.9592 -1.9055 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 -1.5124 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 0.2883 -0.7546 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 0.8089 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 1.2631 1.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 1.9169 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 2.4574 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 1.6498 1.1352 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5710 1.6578 2.0880 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8260 0.8572 1.9336 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7971 0.9048 2.6805 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6819 -0.0409 0.8209 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 -0.8984 0.4715 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.3930 -1.4307 -0.6706 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0543 -2.4704 -1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -0.9088 -1.1778 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4293 -1.1382 -2.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -1.8671 -3.1868 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3834 -0.5138 -2.5267 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7124 0.0010 -0.1508 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6253 0.7530 0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 -2.9900 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -1.2083 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 -1.6097 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -1.9582 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 -1.9234 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -0.0024 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 0.4998 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 1.8496 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 2.7069 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 2.4404 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 3.5236 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 2.3892 2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 -2.8133 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.8500 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 0.8476 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.959239 -1.905519 -1.511631 0 M V30 2 C 3.279438 -1.512427 -0.814275 0 M V30 3 S 3.533496 0.288280 -0.754588 0 M V30 4 C 2.394901 0.808883 0.554142 0 M V30 5 N 3.185981 1.263057 1.680888 0 M V30 6 N 1.619089 1.916929 0.076185 0 M V30 7 C 0.681395 2.457386 1.073386 0 M V30 8 C -0.573350 1.649833 1.135234 0 VAL=3 M V30 9 C -1.571046 1.657807 2.087984 0 VAL=3 M V30 10 C -2.826011 0.857238 1.933635 0 VAL=3 M V30 11 O -3.797099 0.904809 2.680527 0 VAL=1 M V30 12 N -2.681888 -0.040909 0.820876 0 M V30 13 N -3.718651 -0.898356 0.471474 0 VAL=2 M V30 14 C -3.392964 -1.430689 -0.670637 0 VAL=3 M V30 15 N -4.054294 -2.470390 -1.227698 0 M V30 16 C -2.116562 -0.908772 -1.177818 0 VAL=3 M V30 17 N -1.429313 -1.138219 -2.357394 0 M V30 18 O -1.960508 -1.867136 -3.186833 0 VAL=1 M V30 19 O -0.383372 -0.513781 -2.526696 0 VAL=1 M V30 20 C -1.712385 0.000967 -0.150835 0 VAL=3 M V30 21 N -0.625274 0.752978 0.072861 0 M V30 22 H 1.938626 -2.989999 -1.851973 0 M V30 23 H 1.873580 -1.208309 -2.391311 0 M V30 24 H 1.132302 -1.609660 -0.761258 0 M V30 25 H 3.297414 -1.958195 0.195020 0 M V30 26 H 4.108945 -1.923408 -1.445825 0 M V30 27 H 1.663272 -0.002352 0.819715 0 M V30 28 H 3.650386 0.499814 2.161764 0 M V30 29 H 3.911031 1.849614 1.360326 0 M V30 30 H 2.220650 2.706856 -0.239974 0 M V30 31 H 1.088532 2.440448 2.086056 0 M V30 32 H 0.452397 3.523571 0.801297 0 M V30 33 H -1.600851 2.389181 2.892333 0 M V30 34 H -4.944478 -2.813345 -0.836343 0 M V30 35 H -3.750008 -2.850000 -2.127027 0 M V30 36 H 0.134611 0.847573 -0.631128 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.21756

-69.288518

0dfd7f8a43fed25c8d8102212a39802a212c8b33c8c126d11b2a3a66fbf956a9

[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 1.607 -1.698 -1.125 C 2.999 -1.628 -0.451 S 3.612 0.125 -0.328 C 2.259 0.892 0.656 N 2.823 1.306 1.950 N 1.685 1.981 -0.145 C 0.638 2.711 0.646 C -0.505 1.768 0.713 C -1.258 1.556 1.844 C -2.382 0.653 1.962 O -3.123 0.542 2.925 N -2.453 -0.174 0.833 N -3.421 -1.162 0.625 C -3.270 -1.587 -0.604 N -3.955 -2.582 -1.159 C -2.181 -0.832 -1.268 N -1.659 -0.972 -2.552 O -2.285 -1.656 -3.355 O -0.633 -0.343 -2.807 C -1.774 0.059 -0.315 N -0.843 1.072 -0.438 H 1.444 -2.739 -1.453 H 1.567 -1.028 -2.001 H 0.770 -1.467 -0.396 H 3.061 -2.031 0.547 H 3.666 -2.131 -1.132 H 1.375 0.185 0.828 H 3.126 0.455 2.443 H 3.635 1.976 1.800 H 2.465 2.605 -0.456 H 1.038 2.977 1.616 H 0.379 3.596 0.034 H -1.045 2.195 2.723 H -4.856 -2.854 -0.765 H -3.795 -2.737 -2.159 H -0.215 1.014 -1.266[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.6065 -1.6977 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 -1.6277 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 0.1251 -0.3280 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 0.8917 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 1.3058 1.9504 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 1.9805 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 2.7106 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 1.7679 0.7134 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2582 1.5564 1.8438 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3821 0.6532 1.9623 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1229 0.5423 2.9246 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4526 -0.1735 0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -1.1625 0.6252 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.2697 -1.5867 -0.6044 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9550 -2.5819 -1.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -0.8320 -1.2678 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6595 -0.9723 -2.5525 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 -1.6562 -3.3548 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6325 -0.3435 -2.8075 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7737 0.0594 -0.3153 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8425 1.0718 -0.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -2.7388 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 -1.0278 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -1.4672 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 -2.0310 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -2.1310 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 0.1855 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 0.4548 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 1.9763 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 2.6051 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 2.9772 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 3.5962 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 2.1952 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 -2.8540 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -2.7374 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 1.0143 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.606510 -1.697730 -1.125245 0 M V30 2 C 2.998753 -1.627679 -0.450545 0 M V30 3 S 3.611758 0.125117 -0.327986 0 M V30 4 C 2.258656 0.891688 0.656118 0 M V30 5 N 2.822959 1.305830 1.950365 0 M V30 6 N 1.685059 1.980524 -0.144988 0 M V30 7 C 0.638426 2.710581 0.645598 0 M V30 8 C -0.505110 1.767949 0.713428 0 VAL=3 M V30 9 C -1.258160 1.556444 1.843766 0 VAL=3 M V30 10 C -2.382123 0.653205 1.962266 0 VAL=3 M V30 11 O -3.122878 0.542333 2.924556 0 VAL=1 M V30 12 N -2.452588 -0.173523 0.832994 0 M V30 13 N -3.421097 -1.162491 0.625231 0 VAL=2 M V30 14 C -3.269677 -1.586748 -0.604450 0 VAL=3 M V30 15 N -3.954988 -2.581924 -1.158748 0 M V30 16 C -2.181145 -0.832029 -1.267775 0 VAL=3 M V30 17 N -1.659457 -0.972300 -2.552498 0 M V30 18 O -2.284940 -1.656241 -3.354793 0 VAL=1 M V30 19 O -0.632505 -0.343454 -2.807460 0 VAL=1 M V30 20 C -1.773725 0.059442 -0.315298 0 VAL=3 M V30 21 N -0.842511 1.071790 -0.437727 0 M V30 22 H 1.443982 -2.738810 -1.452808 0 M V30 23 H 1.567428 -1.027792 -2.001425 0 M V30 24 H 0.770155 -1.467167 -0.396225 0 M V30 25 H 3.061232 -2.030960 0.546933 0 M V30 26 H 3.665540 -2.130984 -1.131916 0 M V30 27 H 1.375228 0.185486 0.827832 0 M V30 28 H 3.125510 0.454764 2.443453 0 M V30 29 H 3.635029 1.976278 1.800475 0 M V30 30 H 2.464768 2.605131 -0.456427 0 M V30 31 H 1.038362 2.977224 1.615641 0 M V30 32 H 0.378751 3.596209 0.034257 0 M V30 33 H -1.044535 2.195229 2.723160 0 M V30 34 H -4.855834 -2.853971 -0.764569 0 M V30 35 H -3.794569 -2.737429 -2.158528 0 M V30 36 H -0.214813 1.014339 -1.265895 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.225916

-69.292743

b9839ffc7ca41e98f0c5cb6f283543369e6797aa485695ad1c0f96597b21dd28

[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 2.053 -1.741 -1.328 C 3.359 -1.464 -0.565 S 3.757 0.291 -0.500 C 2.473 0.915 0.643 N 3.137 1.580 1.738 N 1.596 1.833 -0.106 C 0.645 2.451 0.848 C -0.515 1.505 0.964 C -1.443 1.533 1.955 C -2.611 0.678 2.003 O -3.480 0.638 2.827 N -2.675 -0.049 0.794 N -3.760 -0.872 0.509 C -3.514 -1.404 -0.683 N -4.294 -2.314 -1.270 C -2.251 -0.912 -1.211 N -1.651 -1.144 -2.473 O -2.291 -1.716 -3.382 O -0.500 -0.662 -2.561 C -1.774 -0.061 -0.218 N -0.650 0.670 -0.097 H 1.867 -2.828 -1.247 H 2.063 -1.430 -2.385 H 1.219 -1.217 -0.871 H 3.278 -1.842 0.460 H 4.200 -1.954 -1.108 H 1.851 0.066 1.017 H 3.625 0.915 2.319 H 3.839 2.230 1.404 H 2.140 2.620 -0.520 H 1.164 2.682 1.791 H 0.197 3.338 0.387 H -1.261 2.223 2.800 H -5.231 -2.437 -0.925 H -4.232 -2.428 -2.298 H 0.083 0.740 -0.793[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 2.0532 -1.7414 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -1.4638 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 0.2913 -0.5004 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 0.9151 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 1.5804 1.7375 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 1.8328 -0.1064 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 2.4514 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 1.5045 0.9638 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4430 1.5330 1.9545 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6109 0.6785 2.0026 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4796 0.6375 2.8265 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6753 -0.0493 0.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -0.8718 0.5086 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.5143 -1.4042 -0.6830 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2944 -2.3143 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 -0.9120 -1.2106 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6512 -1.1443 -2.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2915 -1.7165 -3.3818 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4999 -0.6619 -2.5606 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7739 -0.0615 -0.2182 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6497 0.6696 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -2.8283 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -1.4303 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 -1.2170 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -1.8424 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -1.9543 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 0.0665 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 0.9150 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 2.2297 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 2.6203 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 2.6820 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 3.3383 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 2.2226 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 -2.4366 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 -2.4281 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 0.7404 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.053162 -1.741421 -1.327970 0 M V30 2 C 3.358843 -1.463830 -0.564536 0 M V30 3 S 3.756527 0.291274 -0.500429 0 M V30 4 C 2.473304 0.915116 0.643371 0 M V30 5 N 3.137399 1.580406 1.737540 0 M V30 6 N 1.596461 1.832779 -0.106385 0 M V30 7 C 0.644819 2.451392 0.848376 0 M V30 8 C -0.514649 1.504500 0.963791 0 VAL=3 M V30 9 C -1.443019 1.533025 1.954515 0 VAL=3 M V30 10 C -2.610853 0.678493 2.002609 0 VAL=3 M V30 11 O -3.479620 0.637536 2.826534 0 VAL=1 M V30 12 N -2.675311 -0.049272 0.793988 0 M V30 13 N -3.759576 -0.871826 0.508567 0 VAL=2 M V30 14 C -3.514312 -1.404228 -0.683017 0 VAL=3 M V30 15 N -4.294399 -2.314347 -1.269978 0 M V30 16 C -2.251180 -0.912034 -1.210639 0 VAL=3 M V30 17 N -1.651234 -1.144301 -2.472800 0 M V30 18 O -2.291471 -1.716472 -3.381787 0 VAL=1 M V30 19 O -0.499883 -0.661888 -2.560649 0 VAL=1 M V30 20 C -1.773877 -0.061479 -0.218167 0 VAL=3 M V30 21 N -0.649726 0.669585 -0.097214 0 M V30 22 H 1.866851 -2.828277 -1.247272 0 M V30 23 H 2.063311 -1.430287 -2.385447 0 M V30 24 H 1.219206 -1.217032 -0.870602 0 M V30 25 H 3.278269 -1.842431 0.459675 0 M V30 26 H 4.200485 -1.954262 -1.108325 0 M V30 27 H 1.850726 0.066463 1.017035 0 M V30 28 H 3.624718 0.914966 2.318976 0 M V30 29 H 3.838588 2.229717 1.404049 0 M V30 30 H 2.140350 2.620271 -0.520053 0 M V30 31 H 1.163872 2.681961 1.791406 0 M V30 32 H 0.197195 3.338349 0.387006 0 M V30 33 H -1.260813 2.222617 2.800477 0 M V30 34 H -5.231427 -2.436591 -0.925464 0 M V30 35 H -4.232196 -2.428067 -2.297896 0 M V30 36 H 0.082877 0.740410 -0.792735 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.235335

-69.301138

e3de62844ab92158afc829268c55733292e2fca6650df27f100a904f48f95dfa

[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 5.964 2.762 -0.027 C 5.776 1.997 1.277 S 4.047 1.975 1.836 C 3.358 0.684 0.739 N 3.623 -0.651 1.205 N 1.918 0.898 0.773 C 1.231 0.030 -0.179 C -0.238 -0.006 0.131 C -0.779 0.364 1.317 C -2.196 0.310 1.608 O -2.739 0.625 2.636 N -2.925 -0.182 0.493 N -4.288 -0.339 0.490 C -4.592 -0.811 -0.703 N -5.847 -1.094 -1.087 C -3.418 -0.972 -1.509 N -3.282 -1.432 -2.815 O -4.279 -1.769 -3.423 O -2.152 -1.470 -3.278 C -2.379 -0.549 -0.678 N -1.045 -0.466 -0.872 H 7.024 2.811 -0.283 H 5.579 3.777 0.074 H 5.434 2.271 -0.844 H 6.329 2.487 2.081 H 6.152 0.975 1.180 H 3.763 0.793 -0.281 H 3.290 -0.729 2.160 H 4.621 -0.822 1.196 H 1.734 1.873 0.544 H 1.390 0.350 -1.221 H 1.646 -0.979 -0.068 H -0.132 0.723 2.108 H -6.007 -1.454 -2.011 H -6.605 -0.950 -0.448 H -0.691 -0.757 -1.776[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 5.9644 2.7623 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 1.9970 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 1.9748 1.8359 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 0.6841 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -0.6505 1.2054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 0.8980 0.7729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 0.0297 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -0.0059 0.1307 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7786 0.3644 1.3172 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1963 0.3095 1.6080 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7385 0.6246 2.6355 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9251 -0.1817 0.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 -0.3387 0.4897 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.5918 -0.8107 -0.7030 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8465 -1.0937 -1.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -0.9719 -1.5095 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2824 -1.4321 -2.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -1.7689 -3.4228 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1519 -1.4699 -3.2784 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3794 -0.5488 -0.6780 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0452 -0.4658 -0.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 2.8112 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 3.7769 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 2.2712 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 2.4869 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 0.9750 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.7931 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -0.7285 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -0.8221 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 1.8733 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 0.3496 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -0.9793 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 0.7233 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0069 -1.4538 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6050 -0.9501 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -0.7573 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.964356 2.762276 -0.027267 0 M V30 2 C 5.776343 1.997001 1.277008 0 M V30 3 S 4.047029 1.974806 1.835899 0 M V30 4 C 3.357763 0.684092 0.738897 0 M V30 5 N 3.622981 -0.650517 1.205420 0 M V30 6 N 1.918228 0.898007 0.772872 0 M V30 7 C 1.230780 0.029652 -0.179480 0 M V30 8 C -0.237592 -0.005897 0.130664 0 VAL=3 M V30 9 C -0.778630 0.364445 1.317205 0 VAL=3 M V30 10 C -2.196295 0.309509 1.607980 0 VAL=3 M V30 11 O -2.738521 0.624612 2.635532 0 VAL=1 M V30 12 N -2.925132 -0.181686 0.493258 0 M V30 13 N -4.287691 -0.338668 0.489671 0 VAL=2 M V30 14 C -4.591814 -0.810724 -0.703030 0 VAL=3 M V30 15 N -5.846541 -1.093709 -1.086967 0 M V30 16 C -3.417713 -0.971905 -1.509491 0 VAL=3 M V30 17 N -3.282357 -1.432135 -2.814772 0 M V30 18 O -4.278689 -1.768900 -3.422838 0 VAL=1 M V30 19 O -2.151910 -1.469922 -3.278385 0 VAL=1 M V30 20 C -2.379351 -0.548799 -0.678024 0 VAL=3 M V30 21 N -1.045239 -0.465822 -0.872026 0 M V30 22 H 7.023916 2.811233 -0.282775 0 M V30 23 H 5.579432 3.776865 0.073612 0 M V30 24 H 5.433953 2.271164 -0.843557 0 M V30 25 H 6.329399 2.486938 2.080631 0 M V30 26 H 6.151774 0.975035 1.179812 0 M V30 27 H 3.763444 0.793095 -0.280539 0 M V30 28 H 3.290407 -0.728549 2.160439 0 M V30 29 H 4.621041 -0.822119 1.195745 0 M V30 30 H 1.734137 1.873259 0.543513 0 M V30 31 H 1.389855 0.349638 -1.220919 0 M V30 32 H 1.646289 -0.979295 -0.068289 0 M V30 33 H -0.132408 0.723299 2.107530 0 M V30 34 H -6.006901 -1.453830 -2.010727 0 M V30 35 H -6.604955 -0.950085 -0.448072 0 M V30 36 H -0.690939 -0.757288 -1.776150 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.254546

-69.310732

c31367447c4569d7044002eba148cbb8f0fa076d452f90740f0a0c10e1850b6e

[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 5.864 3.091 0.098 C 5.782 1.824 0.926 S 4.318 1.571 1.879 C 3.335 0.345 0.930 N 3.171 -0.763 1.708 N 1.868 0.953 0.856 C 1.152 0.805 -0.503 C -0.296 0.623 -0.050 C -0.742 0.694 1.231 C -2.138 0.405 1.495 O -2.611 0.364 2.628 N -2.963 0.129 0.404 N -4.320 -0.290 0.522 C -4.554 -0.951 -0.607 N -5.591 -1.646 -0.989 C -3.348 -0.907 -1.574 N -3.288 -1.716 -2.745 O -4.304 -1.881 -3.388 O -2.199 -1.950 -3.213 C -2.427 -0.264 -0.816 N -1.199 0.277 -1.069 H 6.738 3.083 -0.449 H 5.741 3.998 0.603 H 4.908 2.899 -0.516 H 6.707 1.639 1.453 H 5.798 0.993 0.197 H 3.719 0.137 -0.037 H 2.477 -0.498 2.425 H 4.048 -1.114 2.022 H 1.835 2.004 1.152 H 1.146 1.622 -1.188 H 1.563 -0.126 -0.883 H -0.118 0.934 2.093 H -5.601 -2.029 -1.898 H -6.466 -1.617 -0.442 H -0.665 -0.177 -1.812[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 5.8639 3.0907 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 1.8239 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 1.5713 1.8789 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 0.3448 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 -0.7632 1.7077 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 0.9534 0.8555 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 0.8051 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 0.6228 -0.0503 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7418 0.6938 1.2307 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1376 0.4055 1.4949 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6109 0.3637 2.6285 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9630 0.1286 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3204 -0.2896 0.5217 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.5538 -0.9505 -0.6073 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5907 -1.6460 -0.9888 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 -0.9072 -1.5745 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2879 -1.7161 -2.7453 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -1.8813 -3.3883 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1994 -1.9501 -3.2132 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4265 -0.2641 -0.8157 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1988 0.2772 -1.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 3.0827 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 3.9981 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 2.8990 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7066 1.6392 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 0.9933 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 0.1368 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 -0.4978 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 -1.1141 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 2.0037 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 1.6217 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -0.1258 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 0.9338 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 -2.0285 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 -1.6171 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 -0.1775 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.863929 3.090669 0.098100 0 M V30 2 C 5.781643 1.823886 0.926034 0 M V30 3 S 4.317664 1.571275 1.878861 0 M V30 4 C 3.335335 0.344777 0.930075 0 M V30 5 N 3.171251 -0.763179 1.707669 0 M V30 6 N 1.868497 0.953395 0.855509 0 M V30 7 C 1.151662 0.805118 -0.503423 0 M V30 8 C -0.295899 0.622775 -0.050256 0 VAL=3 M V30 9 C -0.741778 0.693798 1.230657 0 VAL=3 M V30 10 C -2.137647 0.405480 1.494942 0 VAL=3 M V30 11 O -2.610934 0.363660 2.628490 0 VAL=1 M V30 12 N -2.962968 0.128573 0.404046 0 M V30 13 N -4.320447 -0.289613 0.521679 0 VAL=2 M V30 14 C -4.553841 -0.950507 -0.607284 0 VAL=3 M V30 15 N -5.590725 -1.645960 -0.988773 0 M V30 16 C -3.347573 -0.907214 -1.574476 0 VAL=3 M V30 17 N -3.287858 -1.716065 -2.745333 0 M V30 18 O -4.304008 -1.881272 -3.388276 0 VAL=1 M V30 19 O -2.199442 -1.950097 -3.213161 0 VAL=1 M V30 20 C -2.426538 -0.264115 -0.815661 0 VAL=3 M V30 21 N -1.198816 0.277188 -1.068624 0 M V30 22 H 6.738262 3.082722 -0.448919 0 M V30 23 H 5.740542 3.998059 0.603127 0 M V30 24 H 4.908042 2.899023 -0.516203 0 M V30 25 H 6.706647 1.639226 1.452515 0 M V30 26 H 5.798390 0.993304 0.197335 0 M V30 27 H 3.719174 0.136817 -0.036940 0 M V30 28 H 2.476733 -0.497772 2.424576 0 M V30 29 H 4.048405 -1.114051 2.021833 0 M V30 30 H 1.834854 2.003671 1.151817 0 M V30 31 H 1.146029 1.621671 -1.187590 0 M V30 32 H 1.562508 -0.125803 -0.883404 0 M V30 33 H -0.117808 0.933759 2.092734 0 M V30 34 H -5.600751 -2.028513 -1.897804 0 M V30 35 H -6.466342 -1.617108 -0.441923 0 M V30 36 H -0.665169 -0.177469 -1.812022 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.137052

-69.215708

597c3f797b5ee86ae6a7086e6287dfcfa76be212a8d9fd9a7b5126120776d206

[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 5.922 2.345 -0.272 C 5.901 1.505 0.989 S 4.218 1.737 1.753 C 3.199 0.636 0.802 N 3.171 -0.743 1.415 N 1.884 1.211 0.906 C 1.032 1.026 -0.228 C -0.455 0.730 0.176 C -1.034 0.897 1.330 C -2.344 0.299 1.645 O -2.828 0.117 2.726 N -2.999 -0.062 0.437 N -4.344 -0.394 0.464 C -4.522 -1.060 -0.697 N -5.760 -1.484 -0.986 C -3.285 -1.077 -1.514 N -2.970 -1.556 -2.793 O -3.821 -2.238 -3.304 O -1.960 -1.070 -3.333 C -2.440 -0.324 -0.752 N -1.109 -0.094 -0.807 H 6.927 2.315 -0.710 H 5.546 3.294 0.158 H 5.278 2.073 -1.042 H 6.574 1.973 1.682 H 6.246 0.469 0.830 H 3.554 0.565 -0.265 H 2.902 -0.501 2.437 H 4.132 -1.036 1.467 H 1.957 2.253 1.034 H 1.068 1.936 -0.781 H 1.365 0.216 -0.894 H -0.448 1.380 2.122 H -5.924 -1.933 -1.934 H -6.342 -1.510 -0.211 H -0.705 -0.331 -1.656[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 5.9221 2.3454 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 1.5054 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 1.7372 1.7534 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 0.6362 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -0.7426 1.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 1.2109 0.9057 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 1.0262 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 0.7304 0.1761 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0344 0.8974 1.3302 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3437 0.2985 1.6450 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8280 0.1169 2.7263 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9992 -0.0619 0.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3442 -0.3939 0.4643 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.5220 -1.0596 -0.6972 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7599 -1.4840 -0.9858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -1.0775 -1.5142 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9704 -1.5560 -2.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 -2.2383 -3.3037 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9604 -1.0698 -3.3329 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4404 -0.3236 -0.7518 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1090 -0.0936 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 2.3148 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 3.2941 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 2.0729 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 1.9733 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2464 0.4695 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 0.5651 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -0.5008 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 -1.0365 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 2.2528 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.9360 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 0.2160 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 1.3798 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9236 -1.9327 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 -1.5102 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -0.3311 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.922089 2.345367 -0.272150 0 M V30 2 C 5.901173 1.505411 0.988684 0 M V30 3 S 4.217601 1.737165 1.753417 0 M V30 4 C 3.199369 0.636190 0.802466 0 M V30 5 N 3.170532 -0.742593 1.415318 0 M V30 6 N 1.883907 1.210912 0.905734 0 M V30 7 C 1.031884 1.026202 -0.228060 0 M V30 8 C -0.454919 0.730422 0.176115 0 VAL=3 M V30 9 C -1.034417 0.897371 1.330246 0 VAL=3 M V30 10 C -2.343687 0.298528 1.644971 0 VAL=3 M V30 11 O -2.827972 0.116905 2.726263 0 VAL=1 M V30 12 N -2.999181 -0.061928 0.436657 0 M V30 13 N -4.344186 -0.393886 0.464333 0 VAL=2 M V30 14 C -4.521956 -1.059620 -0.697162 0 VAL=3 M V30 15 N -5.759898 -1.484043 -0.985831 0 M V30 16 C -3.285397 -1.077480 -1.514197 0 VAL=3 M V30 17 N -2.970362 -1.556018 -2.792844 0 M V30 18 O -3.821101 -2.238280 -3.303670 0 VAL=1 M V30 19 O -1.960396 -1.069757 -3.332894 0 VAL=1 M V30 20 C -2.440445 -0.323611 -0.751784 0 VAL=3 M V30 21 N -1.109011 -0.093576 -0.807406 0 M V30 22 H 6.927446 2.314768 -0.709641 0 M V30 23 H 5.545764 3.294123 0.158120 0 M V30 24 H 5.278337 2.072861 -1.042046 0 M V30 25 H 6.574208 1.973267 1.682314 0 M V30 26 H 6.246417 0.469461 0.829822 0 M V30 27 H 3.554149 0.565061 -0.265455 0 M V30 28 H 2.902003 -0.500844 2.437019 0 M V30 29 H 4.131524 -1.036462 1.466970 0 M V30 30 H 1.956693 2.252840 1.034095 0 M V30 31 H 1.067824 1.936011 -0.781471 0 M V30 32 H 1.365113 0.215964 -0.893831 0 M V30 33 H -0.448452 1.379807 2.122379 0 M V30 34 H -5.923585 -1.932732 -1.933717 0 M V30 35 H -6.342205 -1.510207 -0.211260 0 M V30 36 H -0.705156 -0.331089 -1.655818 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.17616

-69.244393

7c029c350578d4ad22653e4959fba43fa0a4e96adab7c0f4c3b044b9822a0f46

[H]C1C(O)N2NC(N([H])[H])C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 5.899 2.840 0.399 C 5.668 2.269 1.866 S 4.043 1.491 2.025 C 3.366 1.076 0.383 N 3.909 -0.130 -0.092 N 1.972 0.799 0.668 C 1.287 -0.277 -0.029 C -0.180 -0.234 0.345 C -0.770 0.493 1.343 C -2.207 0.549 1.396 O -2.872 1.332 2.088 N -2.869 -0.366 0.643 N -4.327 -0.275 0.562 C -4.632 -0.686 -0.627 N -5.926 -0.854 -1.115 C -3.391 -1.031 -1.430 N -3.246 -1.516 -2.776 O -4.198 -2.177 -3.177 O -2.255 -1.171 -3.352 C -2.394 -0.844 -0.543 N -1.038 -0.932 -0.606 H 6.880 3.267 0.284 H 5.202 3.660 0.216 H 5.822 2.080 -0.376 H 5.548 3.085 2.562 H 6.358 1.637 2.180 H 3.518 1.869 -0.335 H 4.298 -0.813 0.593 H 4.268 -0.228 -1.092 H 1.361 1.594 0.269 H 1.331 -0.116 -1.125 H 1.744 -1.279 0.173 H -0.119 1.042 2.000 H -6.030 -1.194 -2.038 H -6.711 -0.715 -0.511 H -0.795 -1.576 -1.364[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 5.8987 2.8396 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 2.2691 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0426 1.4906 2.0251 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 1.0760 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 -0.1304 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 0.7990 0.6679 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.2767 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -0.2345 0.3454 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7695 0.4926 1.3431 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2073 0.5487 1.3958 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8723 1.3317 2.0882 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.8694 -0.3655 0.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 -0.2749 0.5624 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.6322 -0.6863 -0.6265 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9257 -0.8538 -1.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -1.0312 -1.4303 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2456 -1.5162 -2.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 -2.1771 -3.1769 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2545 -1.1710 -3.3519 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3941 -0.8445 -0.5431 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0384 -0.9315 -0.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 3.2665 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 3.6600 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 2.0798 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 3.0853 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 1.6371 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 1.8687 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 -0.8126 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -0.2276 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 1.5939 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -0.1159 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -1.2786 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 1.0422 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 -1.1941 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7115 -0.7148 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -1.5755 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 15 34 1 0 15 35 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.898695 2.839577 0.399470 0 M V30 2 C 5.667832 2.269119 1.865900 0 M V30 3 S 4.042585 1.490618 2.025136 0 M V30 4 C 3.365764 1.075969 0.383148 0 M V30 5 N 3.908607 -0.130391 -0.092023 0 M V30 6 N 1.971671 0.799046 0.667856 0 M V30 7 C 1.287492 -0.276726 -0.029064 0 M V30 8 C -0.180450 -0.234470 0.345406 0 VAL=3 M V30 9 C -0.769522 0.492632 1.343118 0 VAL=3 M V30 10 C -2.207344 0.548726 1.395833 0 VAL=3 M V30 11 O -2.872277 1.331668 2.088229 0 VAL=1 M V30 12 N -2.869397 -0.365511 0.642974 0 M V30 13 N -4.326616 -0.274880 0.562367 0 VAL=2 M V30 14 C -4.632160 -0.686295 -0.626543 0 VAL=3 M V30 15 N -5.925734 -0.853758 -1.114993 0 M V30 16 C -3.391355 -1.031198 -1.430304 0 VAL=3 M V30 17 N -3.245648 -1.516195 -2.775953 0 M V30 18 O -4.197583 -2.177082 -3.176876 0 VAL=1 M V30 19 O -2.254535 -1.170991 -3.351927 0 VAL=1 M V30 20 C -2.394093 -0.844469 -0.543088 0 VAL=3 M V30 21 N -1.038400 -0.931538 -0.606039 0 M V30 22 H 6.880109 3.266547 0.283510 0 M V30 23 H 5.201706 3.660032 0.215559 0 M V30 24 H 5.821604 2.079841 -0.376493 0 M V30 25 H 5.548149 3.085309 2.562120 0 M V30 26 H 6.357642 1.637108 2.180289 0 M V30 27 H 3.518375 1.868673 -0.334800 0 M V30 28 H 4.297853 -0.812569 0.593414 0 M V30 29 H 4.268001 -0.227614 -1.092392 0 M V30 30 H 1.360679 1.593891 0.269495 0 M V30 31 H 1.330872 -0.115860 -1.125462 0 M V30 32 H 1.743654 -1.278639 0.172678 0 M V30 33 H -0.118899 1.042204 1.999772 0 M V30 34 H -6.029861 -1.194077 -2.037805 0 M V30 35 H -6.711484 -0.714820 -0.510844 0 M V30 36 H -0.795044 -1.575540 -1.364298 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 15 34 M V30 31 1 15 35 M V30 32 1 16 17 M V30 33 1 16 20 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 20 21 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.148668

-69.216338

04b394297bb43f874305f737ea8daa8ae76600417e8b31526ef2b1fdc26d52c8

[H].[H].[H].[H].[H].[H]CC([H])SC([H])(N([H])[H])N([H])C([H])([H])C1C([H])C(O)N2NC(N)C(N(O)O)C2N1[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 5.436 2.737 -0.481 C 5.737 2.264 1.033 S 4.158 1.861 1.948 C 3.383 0.595 0.873 N 3.554 -0.722 1.416 N 1.965 0.845 0.855 C 1.281 0.025 -0.133 C -0.199 -0.048 0.210 C -0.800 0.384 1.372 C -2.207 0.296 1.649 O -2.835 0.645 2.597 N -2.930 -0.198 0.513 N -4.302 -0.295 0.451 C -4.576 -0.780 -0.757 N -5.791 -1.244 -1.129 C -3.316 -0.966 -1.503 N -3.214 -1.358 -2.834 O -4.251 -1.608 -3.428 O -2.108 -1.376 -3.364 C -2.307 -0.580 -0.629 N -0.955 -0.630 -0.766 H 6.431 3.125 -0.909 H 4.642 3.612 -0.564 H 5.034 1.802 -1.087 H 6.345 3.223 1.544 H 6.410 1.358 1.144 H 3.821 0.575 -0.132 H 3.053 -0.843 2.336 H 4.563 -0.847 1.648 H 1.776 1.798 0.601 H 1.449 0.305 -1.160 H 1.693 -1.003 0.089 H -0.228 0.927 2.174 H -6.159 -0.531 -2.424 H -6.765 0.286 -1.045 H -0.547 -0.885 -1.666[\XYZ]

[V2000] ChemNLP 3D 36 32 0 0 0 0 0 0 0 0999 V2000 5.4363 2.7371 -0.4809 C 0 0 0 0 0 2 0 0 0 0 0 0 5.7372 2.2640 1.0326 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1578 1.8614 1.9480 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 0.5945 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 -0.7215 1.4156 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 0.8446 0.8545 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 0.0250 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.0480 0.2096 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8000 0.3840 1.3724 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2072 0.2958 1.6492 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8350 0.6453 2.5969 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9301 -0.1977 0.5128 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -0.2949 0.4509 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.5762 -0.7805 -0.7567 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7909 -1.2435 -1.1289 N 0 0 0 0 0 1 0 0 0 0 0 0 -3.3155 -0.9660 -1.5029 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2143 -1.3581 -2.8344 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.6079 -3.4275 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1076 -1.3760 -3.3640 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3068 -0.5803 -0.6294 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9555 -0.6304 -0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 3.1251 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 3.6116 -0.5643 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0343 1.8015 -1.0869 H 0 0 0 0 0 15 0 0 0 0 0 0 6.3454 3.2233 1.5442 H 0 0 0 0 0 15 0 0 0 0 0 0 6.4104 1.3578 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 0.5750 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 -0.8425 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 -0.8473 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 1.7985 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 0.3054 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -1.0030 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 0.9275 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1591 -0.5305 -2.4236 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.7647 0.2861 -1.0450 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.5472 -0.8847 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.436263 2.737083 -0.480894 0 VAL=2 M V30 2 C 5.737210 2.263985 1.032573 0 VAL=3 M V30 3 S 4.157815 1.861376 1.947964 0 M V30 4 C 3.382925 0.594548 0.872665 0 M V30 5 N 3.553816 -0.721520 1.415634 0 M V30 6 N 1.965471 0.844643 0.854523 0 M V30 7 C 1.280878 0.024957 -0.132747 0 M V30 8 C -0.198541 -0.048009 0.209615 0 VAL=3 M V30 9 C -0.799966 0.384035 1.372411 0 VAL=3 M V30 10 C -2.207183 0.295772 1.649156 0 VAL=3 M V30 11 O -2.834975 0.645335 2.596873 0 VAL=1 M V30 12 N -2.930128 -0.197735 0.512755 0 M V30 13 N -4.302314 -0.294898 0.450921 0 VAL=2 M V30 14 C -4.576204 -0.780497 -0.756732 0 VAL=3 M V30 15 N -5.790884 -1.243511 -1.128936 0 VAL=1 M V30 16 C -3.315526 -0.966036 -1.502873 0 VAL=3 M V30 17 N -3.214331 -1.358106 -2.834367 0 M V30 18 O -4.251210 -1.607895 -3.427519 0 VAL=1 M V30 19 O -2.107593 -1.376005 -3.364040 0 VAL=1 M V30 20 C -2.306765 -0.580254 -0.629417 0 VAL=3 M V30 21 N -0.955488 -0.630373 -0.766252 0 M V30 22 H 6.431140 3.125105 -0.908850 0 M V30 23 H 4.641684 3.611581 -0.564304 0 VAL=-1 M V30 24 H 5.034302 1.801518 -1.086871 0 VAL=-1 M V30 25 H 6.345361 3.223251 1.544195 0 VAL=-1 M V30 26 H 6.410396 1.357772 1.143674 0 M V30 27 H 3.821057 0.575023 -0.132063 0 M V30 28 H 3.052888 -0.842522 2.336005 0 M V30 29 H 4.563436 -0.847250 1.648336 0 M V30 30 H 1.775709 1.798496 0.600857 0 M V30 31 H 1.448585 0.305389 -1.159844 0 M V30 32 H 1.693349 -1.003042 0.089323 0 M V30 33 H -0.227898 0.927456 2.174323 0 M V30 34 H -6.159089 -0.530513 -2.423631 0 VAL=-1 M V30 35 H -6.764703 0.286081 -1.044973 0 VAL=-1 M V30 36 H -0.547170 -0.884655 -1.666251 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 2 26 M V30 5 1 3 4 M V30 6 1 4 5 M V30 7 1 4 6 M V30 8 1 4 27 M V30 9 1 5 28 M V30 10 1 5 29 M V30 11 1 6 7 M V30 12 1 6 30 M V30 13 1 7 8 M V30 14 1 7 31 M V30 15 1 7 32 M V30 16 1 8 9 M V30 17 1 8 21 M V30 18 1 9 10 M V30 19 1 9 33 M V30 20 1 10 11 M V30 21 1 10 12 M V30 22 1 12 13 M V30 23 1 12 20 M V30 24 1 13 14 M V30 25 1 14 15 M V30 26 1 14 16 M V30 27 1 16 17 M V30 28 1 16 20 M V30 29 1 17 18 M V30 30 1 17 19 M V30 31 1 20 21 M V30 32 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,396.955269

-69.031993

db531bc72c2f5c820a0d485f422fab12e5399063b4e15a55e0d03b1117ebe2ea

[H].[H].[H]C1C(O)N2NC(N)C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 6.158 2.944 0.390 C 5.863 1.879 1.502 S 4.072 1.888 1.896 C 3.396 0.830 0.583 N 3.757 -0.635 0.681 N 1.948 0.941 0.801 C 1.217 0.189 -0.266 C -0.238 0.086 0.085 C -0.825 0.401 1.277 C -2.248 0.346 1.578 O -2.743 0.610 2.633 N -2.935 -0.141 0.464 N -4.317 -0.280 0.454 C -4.622 -0.764 -0.726 N -5.905 -0.855 -1.147 C -3.455 -0.871 -1.540 N -3.348 -1.586 -2.758 O -4.365 -2.049 -3.262 O -2.248 -1.805 -3.207 C -2.398 -0.518 -0.716 N -1.064 -0.372 -0.912 H 7.205 3.133 0.262 H 5.607 3.883 0.722 H 5.720 2.594 -0.568 H 6.453 2.157 2.438 H 6.136 0.834 1.133 H 3.638 1.135 -0.474 H 3.637 -0.938 1.689 H 4.762 -0.859 0.359 H 1.683 1.949 0.702 H 1.368 0.576 -1.310 H 1.658 -0.842 -0.279 H -0.160 0.785 2.036 H -5.904 -2.115 -1.752 H -6.568 -1.604 -0.171 H -0.722 -0.735 -1.818[\XYZ]

[V2000] ChemNLP 3D 36 35 0 0 0 0 0 0 0 0999 V2000 6.1583 2.9437 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 1.8793 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 1.8881 1.8955 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 0.8300 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -0.6351 0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 0.9410 0.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 0.1895 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 0.0860 0.0846 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8249 0.4007 1.2769 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2478 0.3457 1.5780 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7430 0.6103 2.6329 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9347 -0.1412 0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 -0.2800 0.4541 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.6224 -0.7637 -0.7264 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9048 -0.8552 -1.1467 N 0 0 0 0 0 1 0 0 0 0 0 0 -3.4546 -0.8708 -1.5397 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3484 -1.5864 -2.7577 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3648 -2.0487 -3.2617 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2480 -1.8046 -3.2067 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3981 -0.5180 -0.7159 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0643 -0.3720 -0.9121 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2047 3.1327 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 3.8833 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.5939 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 2.1568 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 0.8341 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 1.1350 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -0.9383 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -0.8595 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.9490 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 0.5763 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -0.8417 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 0.7850 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9045 -2.1151 -1.7521 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.5678 -1.6036 -0.1709 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.7216 -0.7353 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.158253 2.943733 0.389847 0 M V30 2 C 5.862745 1.879301 1.501747 0 M V30 3 S 4.072222 1.888052 1.895508 0 M V30 4 C 3.395747 0.829959 0.583241 0 M V30 5 N 3.756518 -0.635112 0.680859 0 M V30 6 N 1.948362 0.940989 0.801075 0 M V30 7 C 1.217107 0.189486 -0.265916 0 M V30 8 C -0.238307 0.086038 0.084610 0 VAL=3 M V30 9 C -0.824907 0.400747 1.276938 0 VAL=3 M V30 10 C -2.247801 0.345674 1.577980 0 VAL=3 M V30 11 O -2.742995 0.610279 2.632927 0 VAL=1 M V30 12 N -2.934656 -0.141153 0.463674 0 M V30 13 N -4.316525 -0.280049 0.454054 0 VAL=2 M V30 14 C -4.622432 -0.763674 -0.726363 0 VAL=3 M V30 15 N -5.904790 -0.855156 -1.146714 0 VAL=1 M V30 16 C -3.454597 -0.870809 -1.539712 0 VAL=3 M V30 17 N -3.348405 -1.586393 -2.757670 0 M V30 18 O -4.364836 -2.048678 -3.261686 0 VAL=1 M V30 19 O -2.248034 -1.804610 -3.206696 0 VAL=1 M V30 20 C -2.398053 -0.518007 -0.715894 0 VAL=3 M V30 21 N -1.064293 -0.372036 -0.912137 0 M V30 22 H 7.204717 3.132724 0.261832 0 M V30 23 H 5.607289 3.883290 0.722066 0 M V30 24 H 5.719572 2.593936 -0.568482 0 M V30 25 H 6.452936 2.156827 2.437547 0 M V30 26 H 6.135746 0.834108 1.132747 0 M V30 27 H 3.638136 1.135037 -0.473731 0 M V30 28 H 3.637478 -0.938256 1.689276 0 M V30 29 H 4.761507 -0.859453 0.359236 0 M V30 30 H 1.683282 1.948996 0.702261 0 M V30 31 H 1.368266 0.576265 -1.309549 0 M V30 32 H 1.657901 -0.841707 -0.278760 0 M V30 33 H -0.159769 0.784956 2.035798 0 M V30 34 H -5.904491 -2.115130 -1.752057 0 VAL=-1 M V30 35 H -6.567799 -1.603636 -0.170857 0 VAL=-1 M V30 36 H -0.721606 -0.735250 -1.818230 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 27 M V30 12 1 5 28 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 30 M V30 16 1 7 8 M V30 17 1 7 31 M V30 18 1 7 32 M V30 19 1 8 9 M V30 20 1 8 21 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 20 M V30 27 1 13 14 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 16 17 M V30 31 1 16 20 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 20 21 M V30 35 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,397.089374

-69.160803

63025dfd4cd845c4d10f6d18c9f8cdb40b0a860fa74429b86e27f3e100ae6427

[H].[H].[H].[H]C1C(O)N2NC(N)C(N(O)O)C2N([H])C1C([H])([H])N([H])C([H])(SC([H])([H])C([H])[H])N([H])[H]

[XYZ] 36 H15 C10 S1 N7 O3 C 6.582 2.309 0.216 C 5.922 1.795 1.556 S 4.074 2.193 1.715 C 3.382 0.935 0.636 N 3.739 -0.469 0.868 N 1.868 1.073 0.750 C 1.153 0.150 -0.171 C -0.305 0.132 0.118 C -0.876 0.494 1.271 C -2.292 0.210 1.699 O -2.759 0.251 2.833 N -3.048 -0.179 0.497 N -4.453 -0.280 0.427 C -4.661 -0.817 -0.769 N -5.856 -1.379 -1.059 C -3.433 -1.084 -1.500 N -3.270 -1.545 -2.788 O -4.331 -1.880 -3.402 O -2.144 -1.475 -3.293 C -2.444 -0.593 -0.586 N -1.157 -0.333 -0.838 H 7.776 2.253 0.353 H 6.085 3.345 0.021 H 6.322 1.666 -0.657 H 6.510 2.312 2.352 H 6.100 0.727 1.724 H 3.638 1.154 -0.443 H 3.291 -0.797 1.742 H 4.769 -0.487 0.857 H 1.532 2.016 0.613 H 1.386 0.364 -1.283 H 1.611 -0.810 -0.034 H -0.295 0.962 2.025 H -6.183 -0.163 -2.604 H -6.948 0.710 -1.256 H -0.856 -0.848 -1.731[\XYZ]

[V2000] ChemNLP 3D 36 34 0 0 0 0 0 0 0 0999 V2000 6.5818 2.3087 0.2159 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9215 1.7948 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 2.1926 1.7154 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 0.9346 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 -0.4686 0.8684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 1.0730 0.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 0.1500 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 0.1325 0.1184 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8761 0.4944 1.2711 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2917 0.2100 1.6986 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7595 0.2515 2.8331 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0480 -0.1794 0.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 -0.2799 0.4270 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.6614 -0.8172 -0.7693 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8559 -1.3791 -1.0590 N 0 0 0 0 0 1 0 0 0 0 0 0 -3.4335 -1.0838 -1.4995 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2699 -1.5454 -2.7884 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -1.8796 -3.4015 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1444 -1.4746 -3.2927 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4440 -0.5934 -0.5863 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1565 -0.3330 -0.8378 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7758 2.2525 0.3531 H 0 0 0 0 0 15 0 0 0 0 0 0 6.0848 3.3450 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 1.6661 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5102 2.3125 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 0.7274 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 1.1541 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -0.7974 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -0.4866 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 2.0161 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 0.3637 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -0.8098 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 0.9615 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1830 -0.1633 -2.6045 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.9480 0.7098 -1.2557 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.8558 -0.8480 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.581792 2.308662 0.215942 0 VAL=3 M V30 2 C 5.921510 1.794800 1.555961 0 M V30 3 S 4.073989 2.192642 1.715382 0 M V30 4 C 3.381564 0.934584 0.635888 0 M V30 5 N 3.739233 -0.468570 0.868445 0 M V30 6 N 1.868188 1.073015 0.749998 0 M V30 7 C 1.153229 0.150047 -0.170721 0 M V30 8 C -0.305241 0.132450 0.118431 0 VAL=3 M V30 9 C -0.876094 0.494392 1.271123 0 VAL=3 M V30 10 C -2.291666 0.209992 1.698594 0 VAL=3 M V30 11 O -2.759477 0.251499 2.833091 0 VAL=1 M V30 12 N -3.048032 -0.179449 0.497073 0 M V30 13 N -4.452866 -0.279877 0.426969 0 VAL=2 M V30 14 C -4.661393 -0.817218 -0.769317 0 VAL=3 M V30 15 N -5.855880 -1.379070 -1.058989 0 VAL=1 M V30 16 C -3.433455 -1.083776 -1.499531 0 VAL=3 M V30 17 N -3.269907 -1.545448 -2.788378 0 M V30 18 O -4.330583 -1.879581 -3.401521 0 VAL=1 M V30 19 O -2.144356 -1.474590 -3.292677 0 VAL=1 M V30 20 C -2.443964 -0.593350 -0.586303 0 VAL=3 M V30 21 N -1.156524 -0.332955 -0.837843 0 M V30 22 H 7.775769 2.252513 0.353110 0 VAL=-1 M V30 23 H 6.084769 3.344998 0.020738 0 M V30 24 H 6.321876 1.666089 -0.657049 0 M V30 25 H 6.510209 2.312493 2.351993 0 M V30 26 H 6.100355 0.727395 1.724027 0 M V30 27 H 3.637541 1.154143 -0.443252 0 M V30 28 H 3.290946 -0.797360 1.742491 0 M V30 29 H 4.769254 -0.486609 0.857157 0 M V30 30 H 1.531822 2.016128 0.612516 0 M V30 31 H 1.385530 0.363740 -1.282665 0 M V30 32 H 1.610801 -0.809837 -0.033956 0 M V30 33 H -0.294641 0.961532 2.025032 0 M V30 34 H -6.182976 -0.163265 -2.604460 0 VAL=-1 M V30 35 H -6.948022 0.709828 -1.255685 0 VAL=-1 M V30 36 H -0.855794 -0.848042 -1.730609 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 2 25 M V30 6 1 2 26 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 6 M V30 10 1 4 27 M V30 11 1 5 28 M V30 12 1 5 29 M V30 13 1 6 7 M V30 14 1 6 30 M V30 15 1 7 8 M V30 16 1 7 31 M V30 17 1 7 32 M V30 18 1 8 9 M V30 19 1 8 21 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 12 13 M V30 25 1 12 20 M V30 26 1 13 14 M V30 27 1 14 15 M V30 28 1 14 16 M V30 29 1 16 17 M V30 30 1 16 20 M V30 31 1 17 18 M V30 32 1 17 19 M V30 33 1 20 21 M V30 34 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-1,396.829643

-68.911223

8951699dd5638878ba8487346d5580c6620eecb80a86cb0b26900a8d66edde6b

[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.430 1.764 -0.224 N 3.069 1.261 -0.291 C 2.946 0.002 -0.043 S 4.165 -1.118 0.350 N 1.594 -0.469 -0.089 N 0.554 0.388 -0.056 C -0.510 -0.390 0.054 C -1.888 0.046 0.130 C -2.874 -0.948 0.250 C -4.218 -0.640 0.332 C -4.628 0.689 0.295 C -3.674 1.691 0.176 C -2.324 1.379 0.094 Cl -1.219 2.700 -0.051 N -0.205 -1.722 0.096 C 1.113 -1.733 0.009 N 1.933 -2.816 -0.053 H 4.809 1.709 0.804 H 5.097 1.169 -0.861 H 4.441 2.805 -0.556 H -2.543 -1.981 0.278 H -4.954 -1.433 0.425 H -5.680 0.946 0.358 H -3.979 2.732 0.146 H 1.618 -3.592 0.509 H 2.926 -2.439 0.169[\XYZ]

[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 4.4301 1.7641 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 1.2613 -0.2910 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9457 0.0019 -0.0433 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1650 -1.1180 0.3497 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5942 -0.4688 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 0.3885 -0.0558 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5103 -0.3895 0.0537 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8877 0.0463 0.1296 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8737 -0.9479 0.2504 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2182 -0.6404 0.3322 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6277 0.6889 0.2950 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6741 1.6910 0.1758 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3239 1.3792 0.0942 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2192 2.6996 -0.0515 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -1.7218 0.0956 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1132 -1.7334 0.0086 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9326 -2.8159 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 1.7092 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 1.1686 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 2.8050 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -1.9814 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -1.4330 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6799 0.9457 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 2.7316 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -3.5923 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -2.4386 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.430092 1.764143 -0.224058 0 M V30 2 N 3.068726 1.261334 -0.291027 0 VAL=2 M V30 3 C 2.945662 0.001939 -0.043291 0 VAL=3 M V30 4 S 4.165021 -1.117989 0.349665 0 VAL=1 M V30 5 N 1.594164 -0.468808 -0.088978 0 M V30 6 N 0.553967 0.388451 -0.055850 0 VAL=2 M V30 7 C -0.510282 -0.389528 0.053706 0 VAL=3 M V30 8 C -1.887681 0.046275 0.129597 0 VAL=3 M V30 9 C -2.873667 -0.947902 0.250417 0 VAL=3 M V30 10 C -4.218167 -0.640356 0.332162 0 VAL=3 M V30 11 C -4.627673 0.688926 0.294973 0 VAL=3 M V30 12 C -3.674059 1.691009 0.175827 0 VAL=3 M V30 13 C -2.323858 1.379159 0.094194 0 VAL=3 M V30 14 Cl -1.219179 2.699552 -0.051453 0 M V30 15 N -0.204507 -1.721779 0.095626 0 VAL=2 M V30 16 C 1.113151 -1.733403 0.008591 0 VAL=3 M V30 17 N 1.932572 -2.815943 -0.053265 0 M V30 18 H 4.808794 1.709176 0.803517 0 M V30 19 H 5.097216 1.168622 -0.860703 0 M V30 20 H 4.441411 2.804971 -0.555870 0 M V30 21 H -2.543102 -1.981354 0.278088 0 M V30 22 H -4.953771 -1.432954 0.424937 0 M V30 23 H -5.679913 0.945707 0.357909 0 M V30 24 H -3.978985 2.731590 0.145512 0 M V30 25 H 1.617794 -3.592275 0.508600 0 M V30 26 H 2.926275 -2.438564 0.168718 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.764752

-50.135133

c335fc56890620abff463eeb130dc91f91ca4dc89c170126f7f8a35189dc30b3

[H].[H]NC1NC(C2C([H])C([H])C([H])C([H])C2Cl)NN1C(S)NC([H])([H])[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.870 1.517 -0.128 N 3.434 1.139 -0.133 C 3.071 -0.119 0.020 S 4.238 -1.290 0.215 N 1.682 -0.410 0.059 N 0.684 0.530 0.122 C -0.430 -0.278 0.180 C -1.831 0.157 0.149 C -2.757 -0.868 0.522 C -4.143 -0.788 0.518 C -4.661 0.471 0.250 C -3.895 1.529 -0.039 C -2.441 1.397 -0.192 Cl -1.688 2.978 -0.159 N -0.198 -1.650 0.076 C 1.077 -1.670 -0.085 N 1.854 -2.755 -0.152 H 5.478 0.736 -0.558 H 4.928 2.463 -0.648 H 5.228 1.673 0.929 H -2.376 -1.755 1.105 H -4.777 -1.613 0.826 H -5.644 0.679 0.714 H -4.440 2.434 -0.044 H 1.627 -3.500 0.563 H 2.979 -2.316 -0.061[\XYZ]

[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 4.8702 1.5167 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 1.1386 -0.1334 N 0 0 0 0 0 2 0 0 0 0 0 0 3.0712 -0.1189 0.0204 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2377 -1.2898 0.2151 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6817 -0.4102 0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 0.5300 0.1215 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4301 -0.2782 0.1801 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8307 0.1566 0.1488 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7568 -0.8684 0.5218 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1432 -0.7878 0.5179 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6609 0.4706 0.2498 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8949 1.5290 -0.0395 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4412 1.3975 -0.1919 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6876 2.9779 -0.1594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -1.6502 0.0763 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0768 -1.6705 -0.0851 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8536 -2.7553 -0.1518 N 0 0 0 0 0 2 0 0 0 0 0 0 5.4780 0.7357 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 2.4627 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 1.6730 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -1.7555 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -1.6128 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 0.6789 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4402 2.4337 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -3.5005 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 -2.3161 -0.0607 H 0 0 0 0 0 15 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.870236 1.516669 -0.128366 0 M V30 2 N 3.434134 1.138598 -0.133395 0 VAL=2 M V30 3 C 3.071179 -0.118904 0.020401 0 VAL=3 M V30 4 S 4.237709 -1.289843 0.215056 0 VAL=1 M V30 5 N 1.681728 -0.410208 0.058908 0 M V30 6 N 0.683733 0.530008 0.121511 0 VAL=2 M V30 7 C -0.430082 -0.278198 0.180110 0 VAL=3 M V30 8 C -1.830658 0.156636 0.148794 0 VAL=3 M V30 9 C -2.756753 -0.868401 0.521798 0 VAL=3 M V30 10 C -4.143202 -0.787839 0.517859 0 VAL=3 M V30 11 C -4.660857 0.470594 0.249787 0 VAL=3 M V30 12 C -3.894876 1.529029 -0.039493 0 VAL=3 M V30 13 C -2.441212 1.397493 -0.191863 0 VAL=3 M V30 14 Cl -1.687594 2.977883 -0.159419 0 M V30 15 N -0.197798 -1.650201 0.076316 0 VAL=2 M V30 16 C 1.076810 -1.670485 -0.085085 0 VAL=3 M V30 17 N 1.853601 -2.755261 -0.151820 0 VAL=2 M V30 18 H 5.477968 0.735700 -0.558328 0 M V30 19 H 4.927505 2.462724 -0.647735 0 M V30 20 H 5.227867 1.672951 0.929150 0 M V30 21 H -2.376413 -1.755472 1.105325 0 M V30 22 H -4.777350 -1.612780 0.825900 0 M V30 23 H -5.643976 0.678859 0.713606 0 M V30 24 H -4.440228 2.433720 -0.043733 0 M V30 25 H 1.627438 -3.500478 0.562999 0 M V30 26 H 2.978768 -2.316120 -0.060650 0 VAL=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.678977

-50.069508

8fba6b834527b8dae6f396ff19f2299b4e469aeafe0fb07e5aa9fb06aa1147ef

[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.334 1.755 -0.593 N 3.029 1.247 -0.254 C 2.984 -0.031 -0.117 S 4.227 -1.252 0.222 N 1.668 -0.538 -0.064 N 0.737 0.408 -0.047 C -0.404 -0.302 0.218 C -1.810 0.157 0.337 C -2.725 -0.938 0.345 C -4.042 -0.724 0.175 C -4.520 0.500 -0.287 C -3.678 1.588 -0.307 C -2.406 1.433 0.204 Cl -1.431 2.898 0.289 N -0.192 -1.589 0.318 C 1.146 -1.679 0.214 N 1.680 -2.912 0.072 H 4.988 0.897 -0.883 H 4.279 2.476 -1.415 H 4.878 2.224 0.250 H -2.313 -1.930 0.542 H -4.701 -1.686 0.105 H -5.517 0.713 -0.687 H -4.022 2.486 -0.703 H 1.243 -3.631 0.612 H 2.679 -2.779 0.228[\XYZ]

[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 4.3344 1.7547 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 1.2474 -0.2543 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9844 -0.0315 -0.1172 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2271 -1.2520 0.2218 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6684 -0.5377 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 0.4081 -0.0465 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4042 -0.3025 0.2176 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8104 0.1574 0.3373 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7245 -0.9385 0.3451 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0425 -0.7240 0.1754 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5205 0.5002 -0.2866 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6782 1.5881 -0.3065 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4056 1.4332 0.2044 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4312 2.8985 0.2890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -1.5891 0.3178 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1459 -1.6786 0.2136 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6800 -2.9125 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 0.8974 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 2.4762 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 2.2245 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -1.9299 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 -1.6864 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 0.7128 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 2.4861 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -3.6312 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -2.7787 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.334440 1.754673 -0.592744 0 M V30 2 N 3.028652 1.247356 -0.254295 0 VAL=2 M V30 3 C 2.984372 -0.031483 -0.117228 0 VAL=3 M V30 4 S 4.227053 -1.252028 0.221824 0 VAL=1 M V30 5 N 1.668387 -0.537725 -0.063663 0 M V30 6 N 0.736976 0.408130 -0.046511 0 VAL=2 M V30 7 C -0.404167 -0.302488 0.217607 0 VAL=3 M V30 8 C -1.810400 0.157403 0.337287 0 VAL=3 M V30 9 C -2.724500 -0.938493 0.345067 0 VAL=3 M V30 10 C -4.042476 -0.723960 0.175401 0 VAL=3 M V30 11 C -4.520456 0.500243 -0.286604 0 VAL=3 M V30 12 C -3.678228 1.588106 -0.306512 0 VAL=3 M V30 13 C -2.405609 1.433201 0.204359 0 VAL=3 M V30 14 Cl -1.431163 2.898455 0.289010 0 M V30 15 N -0.191923 -1.589139 0.317764 0 VAL=2 M V30 16 C 1.145896 -1.678606 0.213596 0 VAL=3 M V30 17 N 1.680030 -2.912465 0.072036 0 M V30 18 H 4.987734 0.897416 -0.882755 0 M V30 19 H 4.279070 2.476189 -1.414735 0 M V30 20 H 4.877582 2.224453 0.250096 0 M V30 21 H -2.312888 -1.929904 0.541996 0 M V30 22 H -4.701325 -1.686375 0.105260 0 M V30 23 H -5.517013 0.712784 -0.687111 0 M V30 24 H -4.021704 2.486143 -0.702532 0 M V30 25 H 1.243166 -3.631194 0.612309 0 M V30 26 H 2.678978 -2.778682 0.228129 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.711484

-50.083206

99439a1de493258d46560d28f0cfe965ed2551680c9e54a9d136cdd4438ce8f9

[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.016 2.151 0.007 N 2.929 1.259 0.013 C 2.995 -0.018 0.101 S 4.251 -1.156 0.204 N 1.715 -0.576 0.044 N 0.600 0.194 0.178 C -0.510 -0.487 0.196 C -2.021 0.001 0.258 C -3.056 -0.897 0.426 C -4.376 -0.442 0.536 C -4.643 0.906 0.311 C -3.653 1.919 0.123 C -2.269 1.386 -0.021 Cl -1.090 2.532 -0.378 N -0.186 -1.854 0.094 C 1.159 -1.811 0.031 N 2.100 -2.760 -0.326 H 3.959 2.692 -1.033 H 3.832 2.981 0.745 H 4.989 1.646 0.201 H -2.821 -1.949 0.767 H -5.193 -1.229 0.535 H -5.659 1.188 0.507 H -3.748 2.973 -0.117 H 1.818 -3.720 -0.114 H 3.073 -2.370 -0.227[\XYZ]

[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 4.0160 2.1512 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 1.2591 0.0128 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9946 -0.0185 0.1007 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2513 -1.1563 0.2040 S 0 0 0 0 0 1 0 0 0 0 0 0 1.7147 -0.5760 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 0.1940 0.1784 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5105 -0.4866 0.1955 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0214 0.0006 0.2579 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0560 -0.8967 0.4260 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3762 -0.4416 0.5356 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6434 0.9058 0.3106 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6532 1.9189 0.1230 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2695 1.3862 -0.0215 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0900 2.5320 -0.3784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -1.8538 0.0936 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1590 -1.8114 0.0306 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0995 -2.7602 -0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 2.6920 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8324 2.9809 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 1.6463 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 -1.9494 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1926 -1.2285 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 1.1879 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 2.9729 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -3.7200 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 -2.3704 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.015966 2.151208 0.006962 0 M V30 2 N 2.929046 1.259091 0.012803 0 VAL=2 M V30 3 C 2.994556 -0.018480 0.100683 0 VAL=3 M V30 4 S 4.251278 -1.156335 0.204017 0 VAL=1 M V30 5 N 1.714680 -0.575982 0.043553 0 M V30 6 N 0.600014 0.194001 0.178376 0 VAL=2 M V30 7 C -0.510479 -0.486601 0.195509 0 VAL=3 M V30 8 C -2.021380 0.000645 0.257949 0 VAL=3 M V30 9 C -3.056033 -0.896705 0.425976 0 VAL=3 M V30 10 C -4.376161 -0.441568 0.535582 0 VAL=3 M V30 11 C -4.643449 0.905783 0.310576 0 VAL=3 M V30 12 C -3.653221 1.918910 0.122963 0 VAL=3 M V30 13 C -2.269458 1.386203 -0.021483 0 VAL=3 M V30 14 Cl -1.090034 2.531956 -0.378353 0 M V30 15 N -0.186410 -1.853830 0.093607 0 VAL=2 M V30 16 C 1.159025 -1.811406 0.030562 0 VAL=3 M V30 17 N 2.099507 -2.760231 -0.326303 0 M V30 18 H 3.958795 2.692019 -1.033205 0 M V30 19 H 3.832354 2.980875 0.745372 0 M V30 20 H 4.989497 1.646259 0.201034 0 M V30 21 H -2.820589 -1.949352 0.766963 0 M V30 22 H -5.192649 -1.228525 0.534530 0 M V30 23 H -5.658572 1.187934 0.506578 0 M V30 24 H -3.748321 2.972904 -0.117432 0 M V30 25 H 1.818492 -3.720013 -0.113968 0 M V30 26 H 3.073445 -2.370359 -0.226889 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.67778

-50.062171

747d3d0d3de7ef43d5963ade6ca02204f99b46001bc2a903dfcdeb00fa680bd7

[H].[H].[H].[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC)N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.490 1.695 0.055 N 3.073 1.300 -0.041 C 2.940 0.008 0.012 S 4.194 -1.152 0.182 N 1.594 -0.473 -0.139 N 0.577 0.396 -0.032 C -0.489 -0.362 0.142 C -1.880 0.096 0.190 C -2.846 -0.931 0.399 C -4.184 -0.664 0.448 C -4.621 0.665 0.341 C -3.701 1.693 0.126 C -2.356 1.400 0.039 Cl -1.296 2.724 -0.235 N -0.203 -1.723 0.135 C 1.103 -1.746 0.006 N 1.934 -2.806 -0.121 H 5.044 1.124 0.996 H 5.015 1.404 -0.982 H 4.530 2.898 0.219 H -2.489 -1.939 0.508 H -4.907 -1.446 0.516 H -5.691 0.882 0.381 H -3.992 2.745 0.077 H 1.681 -3.637 0.416 H 2.967 -2.497 0.032[\XYZ]

[V2000] ChemNLP 3D 26 24 0 0 0 0 0 0 0 0999 V2000 4.4899 1.6954 0.0551 C 0 0 0 0 0 1 0 0 0 0 0 0 3.0728 1.3004 -0.0408 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9397 0.0078 0.0118 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1939 -1.1524 0.1816 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5942 -0.4733 -0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 0.3958 -0.0319 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4889 -0.3618 0.1418 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8802 0.0956 0.1904 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8462 -0.9314 0.3992 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1838 -0.6636 0.4480 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6214 0.6646 0.3409 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7009 1.6925 0.1265 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3562 1.3999 0.0394 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2964 2.7238 -0.2352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 -1.7227 0.1345 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1028 -1.7457 0.0063 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9336 -2.8060 -0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 1.1238 0.9963 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0150 1.4041 -0.9820 H 0 0 0 0 0 15 0 0 0 0 0 0 4.5296 2.8980 0.2188 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.4885 -1.9391 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 -1.4464 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 0.8825 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 2.7448 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 -3.6372 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -2.4975 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.489944 1.695368 0.055102 0 VAL=1 M V30 2 N 3.072780 1.300409 -0.040844 0 VAL=2 M V30 3 C 2.939710 0.007755 0.011801 0 VAL=3 M V30 4 S 4.193908 -1.152370 0.181615 0 VAL=1 M V30 5 N 1.594229 -0.473331 -0.138584 0 M V30 6 N 0.576721 0.395766 -0.031920 0 VAL=2 M V30 7 C -0.488918 -0.361819 0.141847 0 VAL=3 M V30 8 C -1.880165 0.095645 0.190394 0 VAL=3 M V30 9 C -2.846225 -0.931431 0.399178 0 VAL=3 M V30 10 C -4.183786 -0.663633 0.448008 0 VAL=3 M V30 11 C -4.621379 0.664609 0.340914 0 VAL=3 M V30 12 C -3.700873 1.692529 0.126461 0 VAL=3 M V30 13 C -2.356214 1.399931 0.039376 0 VAL=3 M V30 14 Cl -1.296379 2.723771 -0.235157 0 M V30 15 N -0.203267 -1.722687 0.134536 0 VAL=2 M V30 16 C 1.102817 -1.745704 0.006344 0 VAL=3 M V30 17 N 1.933635 -2.806005 -0.120506 0 M V30 18 H 5.043630 1.123787 0.996260 0 VAL=-1 M V30 19 H 5.014992 1.404087 -0.982000 0 VAL=-1 M V30 20 H 4.529627 2.898023 0.218757 0 VAL=-1 M V30 21 H -2.488545 -1.939084 0.508202 0 M V30 22 H -4.906806 -1.446410 0.515511 0 M V30 23 H -5.691084 0.882487 0.380612 0 M V30 24 H -3.992410 2.744846 0.077351 0 M V30 25 H 1.680819 -3.637236 0.415931 0 M V30 26 H 2.966634 -2.497460 0.031608 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 5 M V30 5 1 5 6 M V30 6 1 5 16 M V30 7 1 6 7 M V30 8 1 7 8 M V30 9 1 7 15 M V30 10 1 8 9 M V30 11 1 8 13 M V30 12 1 9 10 M V30 13 1 9 21 M V30 14 1 10 11 M V30 15 1 10 22 M V30 16 1 11 12 M V30 17 1 11 23 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 15 16 M V30 22 1 16 17 M V30 23 1 17 25 M V30 24 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.734329

-50.10706

c053b6e331462390a0742f6606c3d56588544e8c94a1109d3830c8a2c0ba3150

[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.286 1.788 -0.667 N 2.904 1.244 -0.561 C 2.879 0.008 -0.073 S 4.219 -0.970 0.257 N 1.565 -0.524 0.029 N 0.489 0.298 0.005 C -0.526 -0.494 0.088 C -1.913 -0.009 0.094 C -3.022 -0.910 -0.073 C -4.344 -0.557 -0.017 C -4.637 0.830 0.037 C -3.583 1.758 0.022 C -2.252 1.346 0.132 Cl -1.077 2.622 0.364 N -0.165 -1.827 0.204 C 1.143 -1.774 0.219 N 1.996 -2.844 0.370 H 4.816 1.705 0.270 H 4.908 1.271 -1.418 H 4.212 2.882 -0.909 H -2.728 -1.965 -0.177 H -5.087 -1.396 -0.191 H -5.678 1.113 0.027 H -3.825 2.861 0.069 H 1.666 -3.579 0.989 H 3.012 -2.359 0.415[\XYZ]

[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 4.2861 1.7883 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 1.2444 -0.5606 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8788 0.0078 -0.0726 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2186 -0.9700 0.2574 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5645 -0.5236 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 0.2981 0.0054 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5256 -0.4939 0.0878 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9133 -0.0092 0.0939 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0219 -0.9102 -0.0727 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3436 -0.5569 -0.0173 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6371 0.8299 0.0367 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5829 1.7576 0.0224 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2523 1.3456 0.1322 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0771 2.6224 0.3639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.8272 0.2038 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1431 -1.7738 0.2194 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9956 -2.8435 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 1.7055 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 1.2706 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 2.8823 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -1.9654 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0867 -1.3955 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6775 1.1127 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 2.8606 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -3.5788 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 -2.3589 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.286130 1.788256 -0.667199 0 M V30 2 N 2.903580 1.244415 -0.560613 0 VAL=2 M V30 3 C 2.878849 0.007801 -0.072639 0 VAL=3 M V30 4 S 4.218583 -0.970000 0.257352 0 VAL=1 M V30 5 N 1.564507 -0.523566 0.028869 0 M V30 6 N 0.488888 0.298086 0.005424 0 VAL=2 M V30 7 C -0.525639 -0.493851 0.087806 0 VAL=3 M V30 8 C -1.913269 -0.009161 0.093884 0 VAL=3 M V30 9 C -3.021874 -0.910173 -0.072663 0 VAL=3 M V30 10 C -4.343553 -0.556918 -0.017252 0 VAL=3 M V30 11 C -4.637095 0.829865 0.036718 0 VAL=3 M V30 12 C -3.582888 1.757617 0.022352 0 VAL=3 M V30 13 C -2.252334 1.345566 0.132150 0 VAL=3 M V30 14 Cl -1.077119 2.622363 0.363902 0 M V30 15 N -0.164941 -1.827172 0.203756 0 VAL=2 M V30 16 C 1.143131 -1.773825 0.219352 0 VAL=3 M V30 17 N 1.995636 -2.843512 0.369954 0 M V30 18 H 4.816331 1.705482 0.270236 0 M V30 19 H 4.907663 1.270646 -1.417840 0 M V30 20 H 4.212119 2.882297 -0.908660 0 M V30 21 H -2.727755 -1.965398 -0.176652 0 M V30 22 H -5.086664 -1.395519 -0.190954 0 M V30 23 H -5.677527 1.112704 0.027457 0 M V30 24 H -3.825171 2.860611 0.068728 0 M V30 25 H 1.665508 -3.578806 0.988668 0 M V30 26 H 3.011684 -2.358937 0.415473 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.740195

-50.112932

de929a956e805cd51a935309bb5c3c68a62bce33d1944101aa4b9be61022f1b1

[H].[H].[H].[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC)N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.566 1.635 -0.608 N 3.114 1.261 -0.588 C 2.968 0.043 -0.168 S 4.147 -1.113 0.198 N 1.574 -0.406 -0.007 N 0.491 0.425 -0.068 C -0.536 -0.365 0.197 C -1.926 0.068 0.249 C -2.879 -0.977 0.075 C -4.267 -0.728 -0.103 C -4.684 0.600 -0.201 C -3.700 1.656 0.031 C -2.342 1.402 0.195 Cl -1.191 2.727 0.358 N -0.176 -1.707 0.376 C 1.148 -1.676 0.252 N 1.907 -2.806 0.326 H 5.232 1.029 0.320 H 5.069 1.333 -1.687 H 4.564 2.845 -0.356 H -2.546 -1.990 0.081 H -4.962 -1.518 -0.108 H -5.748 0.890 -0.389 H -4.057 2.697 -0.039 H 1.621 -3.382 1.156 H 2.917 -2.403 0.466[\XYZ]

[V2000] ChemNLP 3D 26 24 0 0 0 0 0 0 0 0999 V2000 4.5661 1.6353 -0.6078 C 0 0 0 0 0 1 0 0 0 0 0 0 3.1144 1.2609 -0.5878 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9682 0.0433 -0.1681 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1468 -1.1132 0.1976 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5741 -0.4058 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 0.4246 -0.0679 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5357 -0.3645 0.1968 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9262 0.0676 0.2493 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8792 -0.9773 0.0751 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2671 -0.7279 -0.1035 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6840 0.5995 -0.2011 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7001 1.6555 0.0306 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3421 1.4023 0.1947 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1906 2.7268 0.3578 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -1.7066 0.3759 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1482 -1.6763 0.2524 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9069 -2.8060 0.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 1.0292 0.3197 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0690 1.3333 -1.6873 H 0 0 0 0 0 15 0 0 0 0 0 0 4.5639 2.8447 -0.3556 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.5459 -1.9897 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 -1.5182 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 0.8898 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 2.6966 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 -3.3816 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.4035 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.566103 1.635286 -0.607779 0 VAL=1 M V30 2 N 3.114399 1.260889 -0.587806 0 VAL=2 M V30 3 C 2.968246 0.043304 -0.168075 0 VAL=3 M V30 4 S 4.146838 -1.113213 0.197649 0 VAL=1 M V30 5 N 1.574059 -0.405846 -0.006857 0 M V30 6 N 0.491322 0.424617 -0.067887 0 VAL=2 M V30 7 C -0.535680 -0.364525 0.196785 0 VAL=3 M V30 8 C -1.926198 0.067618 0.249282 0 VAL=3 M V30 9 C -2.879236 -0.977273 0.075101 0 VAL=3 M V30 10 C -4.267120 -0.727860 -0.103493 0 VAL=3 M V30 11 C -4.683970 0.599528 -0.201055 0 VAL=3 M V30 12 C -3.700130 1.655513 0.030603 0 VAL=3 M V30 13 C -2.342088 1.402278 0.194718 0 VAL=3 M V30 14 Cl -1.190560 2.726815 0.357789 0 M V30 15 N -0.176299 -1.706648 0.375893 0 VAL=2 M V30 16 C 1.148234 -1.676337 0.252431 0 VAL=3 M V30 17 N 1.906885 -2.806046 0.325973 0 M V30 18 H 5.231789 1.029214 0.319688 0 VAL=-1 M V30 19 H 5.068973 1.333341 -1.687263 0 VAL=-1 M V30 20 H 4.563937 2.844679 -0.355614 0 VAL=-1 M V30 21 H -2.545852 -1.989656 0.081263 0 M V30 22 H -4.962220 -1.518248 -0.107853 0 M V30 23 H -5.748019 0.889796 -0.389195 0 M V30 24 H -4.056913 2.696630 -0.039194 0 M V30 25 H 1.621467 -3.381630 1.155752 0 M V30 26 H 2.916704 -2.403458 0.466388 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 5 M V30 5 1 5 6 M V30 6 1 5 16 M V30 7 1 6 7 M V30 8 1 7 8 M V30 9 1 7 15 M V30 10 1 8 9 M V30 11 1 8 13 M V30 12 1 9 10 M V30 13 1 9 21 M V30 14 1 10 11 M V30 15 1 10 22 M V30 16 1 11 12 M V30 17 1 11 23 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 15 16 M V30 22 1 16 17 M V30 23 1 17 25 M V30 24 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.699698

-50.076862

2ce369e6c86ced6a31b8aebd7db133ae8b2be23d2946526d4b91c08a5070ac0d

[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.097 -1.120 0.250 N 3.874 -0.352 0.073 C 2.786 -1.084 0.089 S 2.624 -2.731 0.278 N 1.601 -0.276 -0.079 N 0.374 -0.771 0.136 C -0.441 0.267 -0.018 C -1.870 0.107 0.143 C -2.351 -1.182 0.432 C -3.696 -1.440 0.604 C -4.621 -0.406 0.493 C -4.173 0.877 0.209 C -2.820 1.133 0.037 Cl -2.373 2.770 -0.309 N 0.218 1.417 -0.327 C 1.483 1.043 -0.353 N 2.551 1.835 -0.682 H 5.203 -1.869 -0.545 H 5.084 -1.655 1.209 H 5.955 -0.441 0.226 H -1.624 -1.984 0.517 H -4.033 -2.448 0.826 H -5.681 -0.594 0.625 H -4.882 1.694 0.120 H 3.416 1.365 -0.385 H 2.447 2.787 -0.367[\XYZ]

[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 5.0974 -1.1197 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -0.3521 0.0732 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7863 -1.0842 0.0892 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6235 -2.7312 0.2783 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6007 -0.2765 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 -0.7711 0.1363 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4408 0.2668 -0.0178 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8696 0.1071 0.1430 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3506 -1.1824 0.4317 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6963 -1.4404 0.6041 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6209 -0.4061 0.4925 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1732 0.8769 0.2091 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8200 1.1328 0.0369 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3728 2.7701 -0.3090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 1.4174 -0.3271 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4831 1.0426 -0.3529 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5507 1.8350 -0.6817 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 -1.8689 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 -1.6547 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -0.4414 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -1.9839 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -2.4478 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 -0.5943 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8817 1.6936 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 1.3652 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 2.7868 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.097433 -1.119700 0.250193 0 M V30 2 N 3.874289 -0.352075 0.073215 0 VAL=2 M V30 3 C 2.786285 -1.084172 0.089201 0 VAL=3 M V30 4 S 2.623548 -2.731198 0.278339 0 VAL=1 M V30 5 N 1.600712 -0.276452 -0.079241 0 M V30 6 N 0.374292 -0.771077 0.136305 0 VAL=2 M V30 7 C -0.440779 0.266833 -0.017758 0 VAL=3 M V30 8 C -1.869575 0.107135 0.143024 0 VAL=3 M V30 9 C -2.350560 -1.182432 0.431716 0 VAL=3 M V30 10 C -3.696316 -1.440375 0.604075 0 VAL=3 M V30 11 C -4.620865 -0.406129 0.492537 0 VAL=3 M V30 12 C -4.173250 0.876894 0.209142 0 VAL=3 M V30 13 C -2.819992 1.132759 0.036912 0 VAL=3 M V30 14 Cl -2.372763 2.770123 -0.309030 0 M V30 15 N 0.218018 1.417352 -0.327132 0 VAL=2 M V30 16 C 1.483064 1.042582 -0.352949 0 VAL=3 M V30 17 N 2.550739 1.835012 -0.681711 0 M V30 18 H 5.202873 -1.868892 -0.545365 0 M V30 19 H 5.083871 -1.654696 1.208725 0 M V30 20 H 5.954638 -0.441379 0.225833 0 M V30 21 H -1.624177 -1.983876 0.516976 0 M V30 22 H -4.033054 -2.447756 0.825865 0 M V30 23 H -5.681046 -0.594312 0.624829 0 M V30 24 H -4.881677 1.693582 0.120141 0 M V30 25 H 3.416223 1.365183 -0.385237 0 M V30 26 H 2.446518 2.786831 -0.366669 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.77322

-50.13098

f7d3f735cf4b9530709b4c6ce8feeca7aa3c9d37c3412c8854b97e5495bd3174

[H].[H]C1CC([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.337 -0.648 0.309 N 3.948 -0.209 0.233 C 2.897 -1.023 0.154 S 2.761 -2.698 0.202 N 1.651 -0.431 0.003 N 0.370 -1.008 0.208 C -0.503 -0.051 -0.077 C -1.952 -0.096 0.056 C -2.615 -1.309 0.170 C -4.012 -1.322 0.561 C -4.658 -0.057 0.592 C -4.095 1.157 0.309 C -2.735 1.144 0.080 Cl -2.353 2.847 -0.242 N 0.135 1.107 -0.475 C 1.425 0.858 -0.320 N 2.420 1.590 -0.728 H 5.651 -1.332 -0.489 H 5.464 -1.317 1.261 H 5.814 0.277 0.132 H -1.910 -2.135 0.067 H -4.623 -2.339 0.542 H -5.728 -0.052 0.933 H -4.702 2.040 0.116 H 3.332 1.015 -0.650 H 2.485 2.619 -0.669[\XYZ]

[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 5.3369 -0.6484 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -0.2089 0.2329 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8971 -1.0231 0.1541 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7607 -2.6976 0.2021 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6508 -0.4307 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -1.0076 0.2080 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5035 -0.0508 -0.0773 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9521 -0.0961 0.0561 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6148 -1.3092 0.1704 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0125 -1.3223 0.5609 C 0 0 0 0 0 2 0 0 0 0 0 0 -4.6581 -0.0566 0.5918 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0948 1.1571 0.3094 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7345 1.1442 0.0800 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3529 2.8472 -0.2419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 1.1066 -0.4745 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4255 0.8575 -0.3196 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4196 1.5896 -0.7285 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -1.3321 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 -1.3175 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8137 0.2772 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 -2.1349 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 -2.3392 0.5421 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.7275 -0.0518 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 2.0403 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 1.0149 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 2.6187 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.336867 -0.648397 0.309205 0 M V30 2 N 3.948016 -0.208925 0.232866 0 VAL=2 M V30 3 C 2.897056 -1.023085 0.154100 0 VAL=3 M V30 4 S 2.760730 -2.697570 0.202079 0 VAL=1 M V30 5 N 1.650822 -0.430721 0.002835 0 M V30 6 N 0.370190 -1.007635 0.207952 0 VAL=2 M V30 7 C -0.503460 -0.050831 -0.077267 0 VAL=3 M V30 8 C -1.952146 -0.096139 0.056060 0 VAL=3 M V30 9 C -2.614809 -1.309223 0.170375 0 VAL=3 M V30 10 C -4.012482 -1.322344 0.560945 0 VAL=2 M V30 11 C -4.658135 -0.056592 0.591831 0 VAL=3 M V30 12 C -4.094803 1.157119 0.309418 0 VAL=3 M V30 13 C -2.734539 1.144219 0.080034 0 VAL=3 M V30 14 Cl -2.352896 2.847244 -0.241935 0 M V30 15 N 0.135121 1.106578 -0.474517 0 VAL=2 M V30 16 C 1.425465 0.857518 -0.319631 0 VAL=3 M V30 17 N 2.419624 1.589581 -0.728480 0 M V30 18 H 5.651259 -1.332101 -0.489420 0 M V30 19 H 5.463546 -1.317487 1.260914 0 M V30 20 H 5.813699 0.277247 0.132240 0 M V30 21 H -1.910229 -2.134915 0.067379 0 M V30 22 H -4.622901 -2.339178 0.542068 0 VAL=-1 M V30 23 H -5.727513 -0.051818 0.932935 0 M V30 24 H -4.701995 2.040263 0.116130 0 M V30 25 H 3.332426 1.014947 -0.650435 0 M V30 26 H 2.484566 2.618720 -0.669463 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 23 M V30 20 1 12 13 M V30 21 1 12 24 M V30 22 1 13 14 M V30 23 1 15 16 M V30 24 1 16 17 M V30 25 1 17 25 M V30 26 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.680771

-50.050563

c8f1f62b1d26a2422116744fd93234598851ee265d204cd5de9a4a19eac7f169

[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.119 -0.722 0.422 N 3.749 -0.233 0.349 C 2.750 -1.093 0.112 S 2.625 -2.718 0.505 N 1.629 -0.356 -0.417 N 0.441 -0.967 -0.381 C -0.496 0.007 -0.406 C -1.948 0.014 -0.018 C -2.521 -1.242 0.289 C -3.825 -1.343 0.609 C -4.657 -0.233 0.610 C -4.063 0.972 0.336 C -2.725 1.128 0.123 Cl -2.111 2.747 0.007 N 0.078 1.170 -0.648 C 1.412 0.954 -0.666 N 2.435 1.911 -0.754 H 5.576 -0.235 -0.443 H 5.149 -1.821 0.404 H 5.729 -0.508 1.292 H -2.063 -2.279 0.281 H -4.246 -2.373 0.952 H -5.758 -0.323 0.705 H -4.790 1.823 0.492 H 3.153 1.751 -0.024 H 2.016 2.799 -0.588[\XYZ]

[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 5.1191 -0.7219 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -0.2325 0.3490 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7502 -1.0935 0.1115 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6252 -2.7181 0.5045 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6294 -0.3562 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -0.9674 -0.3813 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4964 0.0073 -0.4063 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9478 0.0138 -0.0182 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5214 -1.2420 0.2895 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8255 -1.3430 0.6092 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6566 -0.2327 0.6099 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0629 0.9724 0.3364 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7250 1.1277 0.1232 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1113 2.7470 0.0073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 1.1703 -0.6478 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4124 0.9544 -0.6656 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4347 1.9106 -0.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 -0.2345 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 -1.8206 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -0.5080 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -2.2791 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2460 -2.3727 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -0.3228 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 1.8230 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 1.7513 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 2.7992 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.119120 -0.721857 0.421910 0 M V30 2 N 3.749321 -0.232537 0.348954 0 VAL=2 M V30 3 C 2.750151 -1.093475 0.111513 0 VAL=3 M V30 4 S 2.625171 -2.718061 0.504525 0 VAL=1 M V30 5 N 1.629447 -0.356230 -0.416551 0 M V30 6 N 0.440926 -0.967369 -0.381332 0 VAL=2 M V30 7 C -0.496413 0.007350 -0.406350 0 VAL=3 M V30 8 C -1.947831 0.013817 -0.018176 0 VAL=3 M V30 9 C -2.521408 -1.242049 0.289459 0 VAL=3 M V30 10 C -3.825495 -1.342982 0.609186 0 VAL=3 M V30 11 C -4.656575 -0.232716 0.609852 0 VAL=3 M V30 12 C -4.062918 0.972438 0.336446 0 VAL=3 M V30 13 C -2.724954 1.127749 0.123204 0 VAL=3 M V30 14 Cl -2.111295 2.747037 0.007320 0 M V30 15 N 0.078254 1.170327 -0.647786 0 VAL=2 M V30 16 C 1.412443 0.954375 -0.665565 0 VAL=3 M V30 17 N 2.434724 1.910640 -0.754326 0 M V30 18 H 5.575781 -0.234548 -0.443105 0 M V30 19 H 5.148696 -1.820576 0.404028 0 M V30 20 H 5.729243 -0.507993 1.292371 0 M V30 21 H -2.063460 -2.279148 0.281359 0 M V30 22 H -4.245993 -2.372736 0.952289 0 M V30 23 H -5.758346 -0.322764 0.705251 0 M V30 24 H -4.790082 1.823025 0.492265 0 M V30 25 H 3.152566 1.751304 -0.024340 0 M V30 26 H 2.015596 2.799208 -0.588306 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.698939

-50.073046

df76c1905f4e5af7422b623e4cc14aeeeb4828af0e79b365afb7287aad5b8d4f

[H].[H]C([H])NC(S)N1NC(C2C([H])C([H])C([H])C([H])C2Cl)NC1N([H])[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.084 -0.998 0.183 N 3.785 -0.322 0.205 C 2.765 -1.137 0.225 S 2.520 -2.738 0.057 N 1.559 -0.257 0.161 N 0.374 -0.747 0.423 C -0.430 0.215 -0.024 C -1.862 0.049 0.197 C -2.318 -1.271 0.605 C -3.620 -1.445 0.808 C -4.423 -0.325 0.514 C -4.085 0.933 0.176 C -2.747 1.113 0.003 Cl -2.241 2.765 -0.450 N 0.108 1.331 -0.589 C 1.405 1.004 -0.265 N 2.359 1.859 -0.649 H 5.334 -1.201 1.248 H 5.987 -0.322 -0.178 H 4.958 -1.897 -0.401 H -1.497 -2.005 0.673 H -3.866 -2.431 1.062 H -5.493 -0.652 0.459 H -4.755 1.775 0.065 H 3.318 1.609 -0.506 H 2.135 2.865 -0.568[\XYZ]

[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 5.0841 -0.9980 0.1829 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7850 -0.3225 0.2047 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7650 -1.1375 0.2248 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5195 -2.7383 0.0568 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5595 -0.2574 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 -0.7466 0.4234 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4298 0.2149 -0.0242 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8622 0.0492 0.1971 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3178 -1.2706 0.6053 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6201 -1.4450 0.8084 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4231 -0.3254 0.5143 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0852 0.9334 0.1765 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7466 1.1135 0.0029 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2412 2.7655 -0.4501 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 1.3312 -0.5888 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4052 1.0043 -0.2645 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3586 1.8590 -0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -1.2006 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 -0.3222 -0.1785 H 0 0 0 0 0 15 0 0 0 0 0 0 4.9582 -1.8970 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -2.0052 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 -2.4315 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 -0.6518 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 1.7754 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 1.6094 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 2.8646 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.084112 -0.998000 0.182871 0 VAL=3 M V30 2 N 3.785029 -0.322456 0.204711 0 VAL=2 M V30 3 C 2.765027 -1.137463 0.224846 0 VAL=3 M V30 4 S 2.519507 -2.738267 0.056763 0 VAL=1 M V30 5 N 1.559493 -0.257434 0.161197 0 M V30 6 N 0.374407 -0.746569 0.423371 0 VAL=2 M V30 7 C -0.429767 0.214933 -0.024223 0 VAL=3 M V30 8 C -1.862172 0.049155 0.197144 0 VAL=3 M V30 9 C -2.317827 -1.270612 0.605332 0 VAL=3 M V30 10 C -3.620098 -1.445033 0.808402 0 VAL=3 M V30 11 C -4.423130 -0.325423 0.514263 0 VAL=3 M V30 12 C -4.085214 0.933398 0.176498 0 VAL=3 M V30 13 C -2.746562 1.113497 0.002878 0 VAL=3 M V30 14 Cl -2.241225 2.765474 -0.450132 0 M V30 15 N 0.107883 1.331188 -0.588799 0 VAL=2 M V30 16 C 1.405171 1.004321 -0.264510 0 VAL=3 M V30 17 N 2.358573 1.859021 -0.648644 0 M V30 18 H 5.334095 -1.200558 1.247653 0 M V30 19 H 5.987139 -0.322196 -0.178461 0 VAL=-1 M V30 20 H 4.958187 -1.896985 -0.401014 0 M V30 21 H -1.496702 -2.005163 0.672613 0 M V30 22 H -3.865752 -2.431482 1.061602 0 M V30 23 H -5.493050 -0.651774 0.458767 0 M V30 24 H -4.754840 1.775441 0.065369 0 M V30 25 H 3.317659 1.609385 -0.505959 0 M V30 26 H 2.135313 2.864614 -0.568376 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 3 4 M V30 6 1 3 5 M V30 7 1 5 6 M V30 8 1 5 16 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 15 M V30 12 1 8 9 M V30 13 1 8 13 M V30 14 1 9 10 M V30 15 1 9 21 M V30 16 1 10 11 M V30 17 1 10 22 M V30 18 1 11 12 M V30 19 1 11 23 M V30 20 1 12 13 M V30 21 1 12 24 M V30 22 1 13 14 M V30 23 1 15 16 M V30 24 1 16 17 M V30 25 1 17 25 M V30 26 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.701809

-50.068114

0ff18cf8f4db6f1772ab0da7008624cbc33828bdc57700af859aef6a53f4cb51

[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.134 -1.109 -0.029 N 3.897 -0.334 -0.118 C 2.813 -1.065 0.030 S 2.636 -2.700 0.148 N 1.626 -0.246 0.061 N 0.378 -0.847 0.241 C -0.423 0.202 0.167 C -1.869 0.073 0.254 C -2.492 -1.171 0.673 C -3.831 -1.358 0.896 C -4.709 -0.322 0.392 C -4.162 0.897 -0.093 C -2.770 1.075 -0.072 Cl -2.332 2.684 -0.498 N 0.228 1.395 -0.100 C 1.479 1.041 -0.160 N 2.550 1.931 -0.331 H 5.438 -1.555 -1.043 H 4.974 -1.878 0.793 H 5.938 -0.397 0.347 H -1.786 -1.929 1.000 H -4.151 -2.358 1.229 H -5.772 -0.483 0.337 H -4.716 1.781 -0.466 H 3.416 1.368 -0.141 H 2.547 2.867 0.120[\XYZ]

[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 5.1342 -1.1092 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -0.3341 -0.1179 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8126 -1.0646 0.0300 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6358 -2.6998 0.1482 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6264 -0.2463 0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -0.8470 0.2414 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4229 0.2016 0.1669 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8687 0.0727 0.2543 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4922 -1.1711 0.6727 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8306 -1.3577 0.8963 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7086 -0.3216 0.3919 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1624 0.8969 -0.0927 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7699 1.0747 -0.0718 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3318 2.6843 -0.4976 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 1.3951 -0.1004 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4787 1.0406 -0.1604 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5503 1.9311 -0.3314 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 -1.5553 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 -1.8785 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -0.3973 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9288 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 -2.3580 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 -0.4829 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7157 1.7814 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 1.3677 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 2.8671 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.134170 -1.109195 -0.029176 0 M V30 2 N 3.897027 -0.334093 -0.117902 0 VAL=2 M V30 3 C 2.812596 -1.064640 0.030019 0 VAL=3 M V30 4 S 2.635802 -2.699798 0.148203 0 VAL=1 M V30 5 N 1.626445 -0.246266 0.061265 0 M V30 6 N 0.377554 -0.846992 0.241423 0 VAL=2 M V30 7 C -0.422862 0.201603 0.166942 0 VAL=3 M V30 8 C -1.868730 0.072671 0.254306 0 VAL=3 M V30 9 C -2.492171 -1.171095 0.672652 0 VAL=3 M V30 10 C -3.830602 -1.357689 0.896283 0 VAL=3 M V30 11 C -4.708635 -0.321632 0.391905 0 VAL=3 M V30 12 C -4.162408 0.896862 -0.092698 0 VAL=3 M V30 13 C -2.769898 1.074679 -0.071814 0 VAL=3 M V30 14 Cl -2.331780 2.684270 -0.497627 0 M V30 15 N 0.227814 1.395111 -0.100445 0 VAL=2 M V30 16 C 1.478675 1.040594 -0.160395 0 VAL=3 M V30 17 N 2.550292 1.931095 -0.331439 0 M V30 18 H 5.438292 -1.555292 -1.043446 0 M V30 19 H 4.974140 -1.878453 0.792927 0 M V30 20 H 5.937864 -0.397282 0.347276 0 M V30 21 H -1.786146 -1.928779 0.999520 0 M V30 22 H -4.150508 -2.357958 1.229173 0 M V30 23 H -5.772270 -0.482889 0.336839 0 M V30 24 H -4.715718 1.781445 -0.465857 0 M V30 25 H 3.416445 1.367696 -0.141339 0 M V30 26 H 2.546765 2.867135 0.119726 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.737303

-50.100434

0eabc0ace10d402852ff7c0aedcd60a68312de054bac15ad6b0b3b0bac109da4

[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC([H])([H])[H])N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 5.094 -1.105 0.303 N 3.868 -0.347 0.113 C 2.781 -1.088 0.082 S 2.632 -2.742 0.216 N 1.595 -0.284 -0.084 N 0.371 -0.769 0.140 C -0.441 0.271 -0.016 C -1.871 0.106 0.141 C -2.356 -1.172 0.473 C -3.702 -1.432 0.654 C -4.620 -0.397 0.522 C -4.174 0.876 0.205 C -2.822 1.132 0.024 Cl -2.367 2.760 -0.342 N 0.219 1.419 -0.323 C 1.481 1.044 -0.344 N 2.554 1.841 -0.661 H 5.271 -1.779 -0.562 H 5.039 -1.727 1.212 H 5.931 -0.400 0.378 H -1.639 -1.981 0.582 H -4.033 -2.434 0.912 H -5.686 -0.581 0.647 H -4.885 1.693 0.096 H 3.421 1.386 -0.336 H 2.435 2.784 -0.332[\XYZ]

[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 5.0941 -1.1051 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -0.3473 0.1130 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7808 -1.0883 0.0822 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6323 -2.7420 0.2157 S 0 0 0 0 0 1 0 0 0 0 0 0 1.5949 -0.2835 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -0.7695 0.1404 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4410 0.2711 -0.0163 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8711 0.1057 0.1409 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3561 -1.1716 0.4727 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7020 -1.4319 0.6544 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6202 -0.3972 0.5223 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1735 0.8762 0.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8223 1.1324 0.0238 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3669 2.7601 -0.3420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 1.4190 -0.3228 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4814 1.0438 -0.3437 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5545 1.8409 -0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 -1.7794 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -1.7266 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9306 -0.4005 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -1.9812 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -2.4343 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 -0.5812 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8847 1.6934 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 1.3862 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 2.7841 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.094065 -1.105105 0.302802 0 M V30 2 N 3.867736 -0.347285 0.113006 0 VAL=2 M V30 3 C 2.780848 -1.088266 0.082227 0 VAL=3 M V30 4 S 2.632330 -2.742030 0.215729 0 VAL=1 M V30 5 N 1.594902 -0.283502 -0.083630 0 M V30 6 N 0.371368 -0.769462 0.140360 0 VAL=2 M V30 7 C -0.441016 0.271138 -0.016304 0 VAL=3 M V30 8 C -1.871141 0.105657 0.140888 0 VAL=3 M V30 9 C -2.356135 -1.171631 0.472679 0 VAL=3 M V30 10 C -3.701987 -1.431858 0.654386 0 VAL=3 M V30 11 C -4.620206 -0.397215 0.522251 0 VAL=3 M V30 12 C -4.173511 0.876196 0.204952 0 VAL=3 M V30 13 C -2.822338 1.132354 0.023837 0 VAL=3 M V30 14 Cl -2.366909 2.760115 -0.341968 0 M V30 15 N 0.218678 1.418958 -0.322754 0 VAL=2 M V30 16 C 1.481371 1.043751 -0.343655 0 VAL=3 M V30 17 N 2.554495 1.840880 -0.661058 0 M V30 18 H 5.270994 -1.779385 -0.561881 0 M V30 19 H 5.038542 -1.726645 1.212307 0 M V30 20 H 5.930650 -0.400486 0.378156 0 M V30 21 H -1.639065 -1.981227 0.581735 0 M V30 22 H -4.033129 -2.434330 0.912120 0 M V30 23 H -5.685556 -0.581232 0.646539 0 M V30 24 H -4.884720 1.693444 0.095927 0 M V30 25 H 3.421220 1.386182 -0.335903 0 M V30 26 H 2.434829 2.784055 -0.332115 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 5 6 M V30 9 1 5 16 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 25 M V30 27 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.772439

-50.130497

24ad8d7f725fa354102a294abbfef3e7183bd61f464ccde59dec05f59c6dbe70

[H].[H].[H].[H]C1C([H])C([H])C(C2NC(N([H])[H])N(C(S)NC)N2)C(Cl)C1[H]

[XYZ] 26 H9 C10 S1 N5 Cl1 C 4.999 -1.248 0.422 N 3.904 -0.368 0.110 C 2.784 -1.055 -0.022 S 2.479 -2.699 -0.050 N 1.650 -0.260 -0.053 N 0.429 -0.719 0.029 C -0.372 0.326 0.155 C -1.836 0.107 0.271 C -2.301 -1.129 0.744 C -3.636 -1.445 0.860 C -4.595 -0.430 0.615 C -4.117 0.803 0.180 C -2.830 1.078 -0.043 Cl -2.420 2.680 -0.644 N 0.300 1.508 -0.035 C 1.535 1.122 -0.122 N 2.585 1.940 -0.467 H 5.530 -1.678 -0.676 H 4.536 -2.258 1.137 H 5.870 -0.603 1.058 H -1.547 -1.883 1.091 H -3.994 -2.436 1.185 H -5.634 -0.619 0.790 H -4.815 1.663 -0.164 H 3.407 1.295 -0.363 H 2.517 2.828 -0.044[\XYZ]

[V2000] ChemNLP 3D 26 24 0 0 0 0 0 0 0 0999 V2000 4.9989 -1.2477 0.4223 C 0 0 0 0 0 1 0 0 0 0 0 0 3.9041 -0.3682 0.1096 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7841 -1.0547 -0.0222 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4788 -2.6988 -0.0496 S 0 0 0 0 0 1 0 0 0 0 0 0 1.6498 -0.2597 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.7192 0.0291 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3719 0.3260 0.1547 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8364 0.1073 0.2711 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3008 -1.1290 0.7436 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6362 -1.4447 0.8596 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5946 -0.4304 0.6151 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1167 0.8027 0.1802 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8301 1.0777 -0.0425 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4199 2.6799 -0.6437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 1.5085 -0.0347 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5350 1.1220 -0.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5851 1.9395 -0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 -1.6777 -0.6763 H 0 0 0 0 0 15 0 0 0 0 0 0 4.5357 -2.2579 1.1366 H 0 0 0 0 0 15 0 0 0 0 0 0 5.8703 -0.6028 1.0583 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.5469 -1.8831 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 -2.4360 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -0.6189 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 1.6632 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 1.2955 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 2.8283 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 25 1 0 17 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.998890 -1.247708 0.422313 0 VAL=1 M V30 2 N 3.904072 -0.368219 0.109588 0 VAL=2 M V30 3 C 2.784117 -1.054719 -0.022198 0 VAL=3 M V30 4 S 2.478815 -2.698766 -0.049629 0 VAL=1 M V30 5 N 1.649798 -0.259723 -0.053228 0 M V30 6 N 0.428689 -0.719192 0.029075 0 VAL=2 M V30 7 C -0.371861 0.325967 0.154652 0 VAL=3 M V30 8 C -1.836368 0.107328 0.271148 0 VAL=3 M V30 9 C -2.300846 -1.128988 0.743648 0 VAL=3 M V30 10 C -3.636180 -1.444664 0.859572 0 VAL=3 M V30 11 C -4.594590 -0.430366 0.615079 0 VAL=3 M V30 12 C -4.116700 0.802715 0.180249 0 VAL=3 M V30 13 C -2.830130 1.077738 -0.042532 0 VAL=3 M V30 14 Cl -2.419871 2.679943 -0.643747 0 M V30 15 N 0.299707 1.508497 -0.034705 0 VAL=2 M V30 16 C 1.534975 1.121957 -0.121950 0 VAL=3 M V30 17 N 2.585074 1.939548 -0.466512 0 M V30 18 H 5.529762 -1.677683 -0.676350 0 VAL=-1 M V30 19 H 4.535731 -2.257891 1.136592 0 VAL=-1 M V30 20 H 5.870262 -0.602782 1.058266 0 VAL=-1 M V30 21 H -1.546891 -1.883066 1.090869 0 M V30 22 H -3.993528 -2.435991 1.184750 0 M V30 23 H -5.634063 -0.618878 0.789741 0 M V30 24 H -4.815038 1.663218 -0.164155 0 M V30 25 H 3.406972 1.295497 -0.363048 0 M V30 26 H 2.517471 2.828312 -0.043969 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 5 M V30 5 1 5 6 M V30 6 1 5 16 M V30 7 1 6 7 M V30 8 1 7 8 M V30 9 1 7 15 M V30 10 1 8 9 M V30 11 1 8 13 M V30 12 1 9 10 M V30 13 1 9 21 M V30 14 1 10 11 M V30 15 1 10 22 M V30 16 1 11 12 M V30 17 1 11 23 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 15 16 M V30 22 1 16 17 M V30 23 1 17 25 M V30 24 1 17 26 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,518.691858

-50.058489

bcaf40f272143b06b86ebb32515aef517582b7510a58712292e2b6beae60065f

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.516 2.047 -0.479 C -3.687 1.026 -0.240 C -4.190 -0.259 0.117 C -3.319 -1.278 0.352 C -1.926 -1.027 0.232 C -0.911 -1.988 0.442 O -1.285 -3.214 0.783 C 0.428 -1.623 0.295 C 0.777 -0.324 -0.056 C 2.157 0.130 -0.215 C 3.155 -0.764 -0.624 C 4.461 -0.331 -0.776 C 4.796 0.991 -0.512 C 3.815 1.884 -0.099 C 2.504 1.462 0.046 N -0.211 0.573 -0.250 C -1.541 0.284 -0.124 N -2.380 1.282 -0.355 H -5.512 1.945 -0.409 H -4.129 2.941 -0.724 H -5.261 -0.400 0.195 H -3.656 -2.270 0.625 H -0.549 -3.832 0.916 H 1.203 -2.356 0.477 H 2.900 -1.792 -0.855 H 5.222 -1.030 -1.103 H 5.820 1.325 -0.627 H 4.072 2.914 0.116 H 1.753 2.161 0.397 H 0.007 1.522 -0.529[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.5161 2.0470 -0.4788 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 1.0261 -0.2395 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1898 -0.2587 0.1173 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3185 -1.2777 0.3519 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9261 -1.0265 0.2322 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9109 -1.9877 0.4425 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2849 -3.2144 0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -1.6228 0.2945 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7771 -0.3245 -0.0556 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1572 0.1295 -0.2146 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1551 -0.7640 -0.6244 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4615 -0.3314 -0.7756 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7957 0.9908 -0.5119 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8151 1.8839 -0.0985 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5044 1.4619 0.0459 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2109 0.5732 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 0.2841 -0.1239 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3803 1.2825 -0.3553 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.5118 1.9452 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 2.9411 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 -0.4000 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 -2.2701 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 -3.8320 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -2.3563 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -1.7920 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -1.0303 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 1.3252 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 2.9144 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 2.1613 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 1.5223 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.516076 2.046964 -0.478820 0 M V30 2 C -3.687322 1.026146 -0.239545 0 VAL=3 M V30 3 C -4.189778 -0.258723 0.117339 0 VAL=3 M V30 4 C -3.318526 -1.277710 0.351876 0 VAL=3 M V30 5 C -1.926069 -1.026541 0.232243 0 VAL=3 M V30 6 C -0.910864 -1.987689 0.442485 0 VAL=3 M V30 7 O -1.284887 -3.214385 0.782710 0 M V30 8 C 0.428479 -1.622846 0.294550 0 VAL=3 M V30 9 C 0.777119 -0.324468 -0.055643 0 VAL=3 M V30 10 C 2.157230 0.129548 -0.214585 0 VAL=3 M V30 11 C 3.155056 -0.764032 -0.624438 0 VAL=3 M V30 12 C 4.461482 -0.331430 -0.775596 0 VAL=3 M V30 13 C 4.795696 0.990779 -0.511890 0 VAL=3 M V30 14 C 3.815064 1.883859 -0.098521 0 VAL=3 M V30 15 C 2.504419 1.461924 0.045853 0 VAL=3 M V30 16 N -0.210886 0.573198 -0.249595 0 M V30 17 C -1.540934 0.284057 -0.123920 0 VAL=3 M V30 18 N -2.380277 1.282473 -0.355254 0 VAL=2 M V30 19 H -5.511824 1.945224 -0.408820 0 M V30 20 H -4.128548 2.941061 -0.723607 0 M V30 21 H -5.260528 -0.400004 0.195223 0 M V30 22 H -3.656271 -2.270054 0.625465 0 M V30 23 H -0.549187 -3.832019 0.916070 0 M V30 24 H 1.203087 -2.356261 0.477313 0 M V30 25 H 2.899775 -1.791995 -0.854512 0 M V30 26 H 5.222315 -1.030272 -1.102625 0 M V30 27 H 5.819783 1.325187 -0.627063 0 M V30 28 H 4.072453 2.914367 0.116086 0 M V30 29 H 1.752938 2.161304 0.396588 0 M V30 30 H 0.007079 1.522339 -0.529272 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-780.092155

-49.95736

c7994aaae6865c43b66d28df6e17527da1e7fb24805ec79792d1502d1019f6a7

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.452 1.910 -1.013 C -3.770 0.983 -0.359 C -4.291 -0.270 0.158 C -3.259 -1.166 0.416 C -1.870 -1.056 0.380 C -0.907 -2.048 0.403 O -1.304 -3.240 0.910 C 0.429 -1.644 0.156 C 0.774 -0.265 0.076 C 2.117 0.209 -0.157 C 2.920 -0.571 -0.965 C 4.273 -0.269 -1.119 C 4.885 0.950 -0.603 C 4.073 1.792 0.209 C 2.762 1.411 0.328 N -0.219 0.646 -0.016 C -1.574 0.324 0.073 N -2.417 1.192 -0.265 H -5.481 1.940 -0.919 H -4.098 2.895 -1.309 H -5.403 -0.381 0.343 H -3.701 -2.022 0.913 H -0.644 -3.939 1.227 H 1.192 -2.415 0.203 H 2.275 -1.392 -1.394 H 4.725 -0.951 -1.819 H 5.872 1.155 -0.897 H 4.486 2.742 0.471 H 2.201 2.082 0.973 H 0.014 1.602 -0.263[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.4517 1.9104 -1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 0.9831 -0.3593 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2914 -0.2696 0.1581 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2591 -1.1661 0.4163 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8700 -1.0564 0.3804 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9067 -2.0476 0.4026 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3040 -3.2403 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -1.6436 0.1562 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7739 -0.2650 0.0758 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1171 0.2092 -0.1567 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9198 -0.5712 -0.9648 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2725 -0.2690 -1.1186 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8847 0.9500 -0.6030 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0727 1.7920 0.2087 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7621 1.4115 0.3281 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2193 0.6461 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 0.3243 0.0728 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4171 1.1919 -0.2653 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.4807 1.9404 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 2.8946 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 -0.3811 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7015 -2.0221 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 -3.9394 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -2.4150 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -1.3918 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.9505 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8722 1.1548 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 2.7419 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 2.0825 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 1.6016 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.451673 1.910353 -1.012965 0 M V30 2 C -3.769873 0.983134 -0.359308 0 VAL=3 M V30 3 C -4.291412 -0.269642 0.158117 0 VAL=3 M V30 4 C -3.259084 -1.166058 0.416294 0 VAL=3 M V30 5 C -1.869976 -1.056378 0.380440 0 VAL=3 M V30 6 C -0.906749 -2.047596 0.402557 0 VAL=3 M V30 7 O -1.303988 -3.240298 0.909638 0 M V30 8 C 0.428592 -1.643595 0.156209 0 VAL=3 M V30 9 C 0.773932 -0.265034 0.075768 0 VAL=3 M V30 10 C 2.117073 0.209185 -0.156735 0 VAL=3 M V30 11 C 2.919831 -0.571217 -0.964785 0 VAL=3 M V30 12 C 4.272520 -0.268960 -1.118600 0 VAL=3 M V30 13 C 4.884693 0.950014 -0.603046 0 VAL=3 M V30 14 C 4.072727 1.791992 0.208684 0 VAL=3 M V30 15 C 2.762139 1.411477 0.328114 0 VAL=3 M V30 16 N -0.219277 0.646102 -0.015984 0 M V30 17 C -1.573908 0.324318 0.072836 0 VAL=3 M V30 18 N -2.417082 1.191889 -0.265301 0 VAL=2 M V30 19 H -5.480716 1.940439 -0.918824 0 M V30 20 H -4.097941 2.894596 -1.309100 0 M V30 21 H -5.403473 -0.381104 0.342646 0 M V30 22 H -3.701486 -2.022086 0.913230 0 M V30 23 H -0.644224 -3.939445 1.226828 0 M V30 24 H 1.191909 -2.415049 0.202748 0 M V30 25 H 2.275472 -1.391846 -1.393855 0 M V30 26 H 4.725031 -0.950528 -1.818589 0 M V30 27 H 5.872187 1.154807 -0.896547 0 M V30 28 H 4.485547 2.741925 0.470947 0 M V30 29 H 2.201012 2.082488 0.973380 0 M V30 30 H 0.013914 1.601565 -0.263447 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-779.992599

-49.871557

babecca63358809f115e037002e5d28c62786e145e423fe68db300926a2bfbe7

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.604 1.840 -0.858 C -3.753 1.038 -0.300 C -4.042 0.071 0.618 C -3.162 -1.022 0.747 C -1.807 -0.987 0.398 C -0.852 -2.052 0.503 O -1.368 -3.251 0.847 C 0.441 -1.740 -0.005 C 0.774 -0.364 -0.233 C 2.159 0.169 -0.342 C 3.114 -0.506 -1.075 C 4.403 -0.196 -1.031 C 4.780 0.907 -0.160 C 3.836 1.746 0.399 C 2.459 1.315 0.362 N -0.221 0.546 -0.366 C -1.507 0.263 -0.257 N -2.455 1.127 -0.650 H -5.567 2.098 -0.587 H -4.123 2.433 -1.549 H -5.024 -0.056 1.182 H -3.498 -1.688 1.526 H -0.713 -3.930 1.120 H 1.216 -2.574 -0.307 H 2.798 -1.352 -1.707 H 5.251 -0.728 -1.536 H 5.816 1.291 -0.063 H 3.984 2.685 0.917 H 1.582 1.958 0.684 H 0.014 1.510 -0.588[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6038 1.8403 -0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 1.0378 -0.2999 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0419 0.0706 0.6175 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1615 -1.0217 0.7468 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8066 -0.9871 0.3985 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8524 -2.0518 0.5032 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3678 -3.2505 0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 -1.7398 -0.0047 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7742 -0.3644 -0.2328 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1592 0.1687 -0.3416 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1141 -0.5059 -1.0746 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4033 -0.1956 -1.0313 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7803 0.9067 -0.1602 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8358 1.7460 0.3990 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4588 1.3152 0.3624 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2214 0.5459 -0.3662 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 0.2630 -0.2572 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4555 1.1269 -0.6503 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.5670 2.0978 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 2.4330 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0237 -0.0558 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -1.6884 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -3.9303 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -2.5743 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 -1.3519 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -0.7283 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8159 1.2911 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 2.6855 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 1.9577 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 1.5098 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.603821 1.840268 -0.857964 0 M V30 2 C -3.752840 1.037780 -0.299908 0 VAL=3 M V30 3 C -4.041905 0.070634 0.617525 0 VAL=3 M V30 4 C -3.161527 -1.021706 0.746823 0 VAL=3 M V30 5 C -1.806634 -0.987110 0.398454 0 VAL=3 M V30 6 C -0.852395 -2.051802 0.503209 0 VAL=3 M V30 7 O -1.367845 -3.250507 0.847326 0 M V30 8 C 0.441424 -1.739767 -0.004717 0 VAL=3 M V30 9 C 0.774198 -0.364425 -0.232845 0 VAL=3 M V30 10 C 2.159233 0.168659 -0.341621 0 VAL=3 M V30 11 C 3.114086 -0.505857 -1.074619 0 VAL=3 M V30 12 C 4.403276 -0.195615 -1.031299 0 VAL=3 M V30 13 C 4.780258 0.906739 -0.160173 0 VAL=3 M V30 14 C 3.835833 1.746025 0.399040 0 VAL=3 M V30 15 C 2.458784 1.315246 0.362368 0 VAL=3 M V30 16 N -0.221441 0.545922 -0.366169 0 M V30 17 C -1.506527 0.263005 -0.257178 0 VAL=3 M V30 18 N -2.455455 1.126946 -0.650250 0 VAL=2 M V30 19 H -5.567028 2.097820 -0.587480 0 M V30 20 H -4.122732 2.433041 -1.548569 0 M V30 21 H -5.023722 -0.055755 1.182417 0 M V30 22 H -3.498219 -1.688398 1.525749 0 M V30 23 H -0.713326 -3.930284 1.119521 0 M V30 24 H 1.216311 -2.574276 -0.307057 0 M V30 25 H 2.797679 -1.351852 -1.707148 0 M V30 26 H 5.251161 -0.728290 -1.535922 0 M V30 27 H 5.815891 1.291137 -0.063444 0 M V30 28 H 3.983668 2.685485 0.917048 0 M V30 29 H 1.581620 1.957744 0.684153 0 M V30 30 H 0.013994 1.509842 -0.588339 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-779.999432

-49.877791

1201d35a71456b1f6f3b5a99ba122df791ca83e0ae1898be117ce19d92e3d8ed

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.537 2.076 -0.491 C -3.685 1.027 -0.406 C -4.196 -0.315 -0.156 C -3.322 -1.258 0.359 C -1.895 -0.999 0.428 C -0.849 -1.992 0.617 O -0.969 -3.325 0.689 C 0.513 -1.619 0.306 C 0.749 -0.205 0.178 C 2.088 0.250 -0.038 C 2.921 -0.724 -0.586 C 4.193 -0.419 -0.971 C 4.720 0.858 -0.778 C 3.944 1.806 -0.081 C 2.635 1.456 0.304 N -0.264 0.638 -0.094 C -1.587 0.305 -0.102 N -2.404 1.316 -0.523 H -5.489 1.980 -0.301 H -4.150 3.002 -0.529 H -5.283 -0.473 -0.039 H -3.653 -2.269 0.418 H -0.108 -3.788 0.690 H 1.306 -2.360 0.575 H 2.515 -1.639 -1.022 H 4.844 -1.034 -1.628 H 5.672 1.170 -1.129 H 4.142 2.865 -0.095 H 2.032 2.167 0.836 H -0.133 1.638 -0.245[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.5370 2.0763 -0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 1.0266 -0.4061 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1957 -0.3147 -0.1559 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3221 -1.2577 0.3586 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8952 -0.9989 0.4275 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8492 -1.9920 0.6167 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9685 -3.3247 0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -1.6195 0.3062 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7487 -0.2048 0.1776 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0880 0.2497 -0.0379 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9208 -0.7240 -0.5857 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1931 -0.4185 -0.9713 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7196 0.8576 -0.7778 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9438 1.8060 -0.0814 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6345 1.4556 0.3044 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2637 0.6377 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 0.3053 -0.1022 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4037 1.3156 -0.5227 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.4889 1.9805 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 3.0019 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 -0.4733 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 -2.2693 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -3.7878 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -2.3595 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -1.6395 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 -1.0341 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 1.1702 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 2.8646 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 2.1672 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 1.6380 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.536961 2.076314 -0.490980 0 M V30 2 C -3.684748 1.026632 -0.406086 0 VAL=3 M V30 3 C -4.195736 -0.314656 -0.155948 0 VAL=3 M V30 4 C -3.322064 -1.257675 0.358589 0 VAL=3 M V30 5 C -1.895200 -0.998914 0.427527 0 VAL=3 M V30 6 C -0.849207 -1.992024 0.616706 0 VAL=3 M V30 7 O -0.968505 -3.324682 0.688793 0 M V30 8 C 0.512608 -1.619467 0.306159 0 VAL=3 M V30 9 C 0.748723 -0.204827 0.177570 0 VAL=3 M V30 10 C 2.088005 0.249723 -0.037900 0 VAL=3 M V30 11 C 2.920844 -0.724005 -0.585739 0 VAL=3 M V30 12 C 4.193074 -0.418512 -0.971346 0 VAL=3 M V30 13 C 4.719558 0.857649 -0.777750 0 VAL=3 M V30 14 C 3.943835 1.805977 -0.081445 0 VAL=3 M V30 15 C 2.634522 1.455603 0.304413 0 VAL=3 M V30 16 N -0.263654 0.637671 -0.093668 0 M V30 17 C -1.586677 0.305273 -0.102157 0 VAL=3 M V30 18 N -2.403708 1.315647 -0.522728 0 VAL=2 M V30 19 H -5.488912 1.980456 -0.300686 0 M V30 20 H -4.149755 3.001936 -0.528913 0 M V30 21 H -5.283327 -0.473281 -0.038723 0 M V30 22 H -3.652568 -2.269262 0.418361 0 M V30 23 H -0.108488 -3.787751 0.689514 0 M V30 24 H 1.306370 -2.359517 0.575360 0 M V30 25 H 2.515100 -1.639465 -1.021830 0 M V30 26 H 4.843687 -1.034127 -1.628008 0 M V30 27 H 5.672224 1.170236 -1.128931 0 M V30 28 H 4.142416 2.864572 -0.094924 0 M V30 29 H 2.032381 2.167166 0.835627 0 M V30 30 H -0.133420 1.638038 -0.244947 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-780.012337

-49.891375

a972067ed6ffc0faf3ea1027d4f16c60f981947522ee907185ad009dbf70a798

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.601 1.978 -0.525 C -3.775 1.009 -0.127 C -4.257 -0.313 0.253 C -3.299 -1.288 0.505 C -1.931 -0.972 0.295 C -0.928 -2.004 0.340 O -1.355 -3.213 0.756 C 0.420 -1.631 0.070 C 0.803 -0.340 -0.174 C 2.185 0.156 -0.385 C 3.221 -0.703 -0.571 C 4.621 -0.370 -0.544 C 4.972 0.942 -0.311 C 3.877 1.874 -0.199 C 2.559 1.471 -0.133 N -0.253 0.623 -0.305 C -1.595 0.374 -0.051 N -2.491 1.326 -0.273 H -5.601 1.932 -0.580 H -4.145 2.770 -1.132 H -5.280 -0.562 0.292 H -3.705 -2.268 0.639 H -0.687 -3.980 0.487 H 1.187 -2.331 0.291 H 3.048 -1.732 -0.749 H 5.360 -1.212 -0.633 H 6.094 1.118 -0.115 H 4.071 2.948 -0.111 H 1.838 2.256 0.032 H -0.092 1.557 -0.786[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6010 1.9778 -0.5251 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 1.0089 -0.1267 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2569 -0.3127 0.2529 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2987 -1.2882 0.5052 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9312 -0.9717 0.2954 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9276 -2.0037 0.3403 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3545 -3.2129 0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -1.6308 0.0698 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8035 -0.3396 -0.1741 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1846 0.1555 -0.3854 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2210 -0.7033 -0.5711 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6215 -0.3699 -0.5443 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9720 0.9421 -0.3110 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8767 1.8737 -0.1991 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5585 1.4714 -0.1326 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2530 0.6230 -0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 0.3742 -0.0506 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4908 1.3259 -0.2734 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.6012 1.9322 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 2.7695 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -0.5617 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 -2.2685 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 -3.9800 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 -2.3314 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -1.7319 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -1.2117 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 1.1182 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 2.9475 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 2.2558 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 1.5574 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.601013 1.977758 -0.525082 0 M V30 2 C -3.774989 1.008908 -0.126685 0 VAL=3 M V30 3 C -4.256921 -0.312654 0.252910 0 VAL=3 M V30 4 C -3.298705 -1.288181 0.505215 0 VAL=3 M V30 5 C -1.931153 -0.971702 0.295439 0 VAL=3 M V30 6 C -0.927629 -2.003702 0.340284 0 VAL=3 M V30 7 O -1.354518 -3.212890 0.756367 0 M V30 8 C 0.419505 -1.630801 0.069794 0 VAL=3 M V30 9 C 0.803486 -0.339596 -0.174089 0 VAL=3 M V30 10 C 2.184587 0.155505 -0.385428 0 VAL=3 M V30 11 C 3.221011 -0.703300 -0.571073 0 VAL=3 M V30 12 C 4.621484 -0.369911 -0.544269 0 VAL=3 M V30 13 C 4.972041 0.942080 -0.311017 0 VAL=3 M V30 14 C 3.876745 1.873742 -0.199147 0 VAL=3 M V30 15 C 2.558532 1.471389 -0.132573 0 VAL=3 M V30 16 N -0.252962 0.622967 -0.304619 0 M V30 17 C -1.595428 0.374235 -0.050570 0 VAL=3 M V30 18 N -2.490828 1.325929 -0.273353 0 VAL=2 M V30 19 H -5.601171 1.932156 -0.579548 0 M V30 20 H -4.145193 2.769511 -1.132028 0 M V30 21 H -5.279973 -0.561682 0.292352 0 M V30 22 H -3.704637 -2.268479 0.638529 0 M V30 23 H -0.687116 -3.979962 0.487114 0 M V30 24 H 1.187125 -2.331429 0.291486 0 M V30 25 H 3.048006 -1.731879 -0.749190 0 M V30 26 H 5.360447 -1.211690 -0.633363 0 M V30 27 H 6.094126 1.118236 -0.114513 0 M V30 28 H 4.070866 2.947544 -0.110579 0 M V30 29 H 1.838394 2.255848 0.032354 0 M V30 30 H -0.091896 1.557428 -0.786448 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-780.028601

-49.90215

15ccbd08eb9a05c8b1ad6fcb2ef1e7b17502b5cebd43f98dab88b7dba9069101

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.506 2.026 -0.427 C -3.676 1.012 -0.210 C -4.198 -0.316 0.056 C -3.308 -1.291 0.316 C -1.916 -1.015 0.237 C -0.929 -1.966 0.438 O -1.325 -3.191 0.744 C 0.415 -1.613 0.274 C 0.767 -0.313 -0.042 C 2.135 0.150 -0.258 C 3.178 -0.767 -0.549 C 4.500 -0.369 -0.671 C 4.822 0.977 -0.499 C 3.821 1.896 -0.193 C 2.506 1.484 -0.096 N -0.209 0.593 -0.203 C -1.542 0.299 -0.102 N -2.389 1.281 -0.314 H -5.514 1.900 -0.307 H -4.136 2.982 -0.481 H -5.270 -0.477 0.076 H -3.638 -2.284 0.585 H -0.608 -3.819 0.866 H 1.154 -2.403 0.487 H 2.919 -1.821 -0.736 H 5.254 -1.105 -0.935 H 5.848 1.292 -0.529 H 4.044 2.931 0.020 H 1.739 2.210 0.159 H 0.028 1.570 -0.402[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.5063 2.0259 -0.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 1.0120 -0.2102 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1984 -0.3156 0.0563 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3077 -1.2908 0.3164 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9155 -1.0149 0.2365 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9291 -1.9664 0.4377 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3254 -3.1912 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -1.6129 0.2745 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7674 -0.3126 -0.0425 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1348 0.1497 -0.2579 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1784 -0.7666 -0.5486 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5000 -0.3686 -0.6711 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8224 0.9765 -0.4985 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8209 1.8963 -0.1926 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5057 1.4839 -0.0956 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2089 0.5926 -0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 0.2989 -0.1017 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3889 1.2806 -0.3142 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.5139 1.9002 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 2.9822 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 -0.4774 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 -2.2841 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -3.8190 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -2.4033 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -1.8210 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -1.1051 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 1.2920 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 2.9311 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 2.2103 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 1.5700 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.506315 2.025911 -0.427039 0 M V30 2 C -3.675873 1.012043 -0.210213 0 VAL=3 M V30 3 C -4.198436 -0.315608 0.056258 0 VAL=3 M V30 4 C -3.307748 -1.290811 0.316357 0 VAL=3 M V30 5 C -1.915520 -1.014877 0.236509 0 VAL=3 M V30 6 C -0.929071 -1.966445 0.437658 0 VAL=3 M V30 7 O -1.325382 -3.191222 0.743823 0 M V30 8 C 0.415169 -1.612868 0.274473 0 VAL=3 M V30 9 C 0.767430 -0.312604 -0.042495 0 VAL=3 M V30 10 C 2.134772 0.149717 -0.257878 0 VAL=3 M V30 11 C 3.178388 -0.766615 -0.548623 0 VAL=3 M V30 12 C 4.499997 -0.368557 -0.671115 0 VAL=3 M V30 13 C 4.822388 0.976519 -0.498546 0 VAL=3 M V30 14 C 3.820936 1.896328 -0.192585 0 VAL=3 M V30 15 C 2.505691 1.483894 -0.095590 0 VAL=3 M V30 16 N -0.208889 0.592587 -0.203060 0 M V30 17 C -1.542470 0.298921 -0.101738 0 VAL=3 M V30 18 N -2.388860 1.280555 -0.314212 0 VAL=2 M V30 19 H -5.513877 1.900181 -0.307388 0 M V30 20 H -4.136438 2.982246 -0.480577 0 M V30 21 H -5.270319 -0.477375 0.075893 0 M V30 22 H -3.637596 -2.284092 0.585271 0 M V30 23 H -0.608341 -3.818996 0.865918 0 M V30 24 H 1.153709 -2.403311 0.487325 0 M V30 25 H 2.919131 -1.821037 -0.736093 0 M V30 26 H 5.254280 -1.105091 -0.935189 0 M V30 27 H 5.847744 1.291977 -0.529344 0 M V30 28 H 4.044356 2.931077 0.020210 0 M V30 29 H 1.738775 2.210267 0.159160 0 M V30 30 H 0.027690 1.570018 -0.402330 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-780.084951

-49.950863

0e69591960b165b726b83916ed98b01b22e5db21e161166e96fa569fe405a7bc

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.459 2.163 -0.183 C -3.661 1.072 -0.132 C -4.234 -0.142 0.336 C -3.361 -1.192 0.508 C -1.978 -1.082 0.093 C -0.991 -2.011 0.420 O -1.349 -3.258 0.779 C 0.382 -1.675 0.234 C 0.796 -0.433 -0.280 C 2.179 0.111 -0.381 C 3.321 -0.760 -0.472 C 4.632 -0.248 -0.465 C 4.767 1.112 -0.247 C 3.718 1.982 -0.173 C 2.381 1.494 -0.193 N -0.187 0.375 -0.607 C -1.543 0.151 -0.365 N -2.302 1.225 -0.455 H -5.430 2.011 -0.292 H -4.005 3.013 -0.477 H -5.290 -0.336 0.553 H -3.690 -2.074 1.007 H -0.559 -3.883 0.796 H 1.070 -2.459 0.673 H 3.039 -1.807 -0.647 H 5.518 -0.949 -0.406 H 5.882 1.421 -0.135 H 3.877 3.054 0.097 H 1.581 2.150 0.037 H 0.024 1.297 -0.907[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.4587 2.1630 -0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 1.0719 -0.1317 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2339 -0.1424 0.3356 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3610 -1.1924 0.5079 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9783 -1.0822 0.0928 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9909 -2.0112 0.4199 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3494 -3.2577 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -1.6747 0.2336 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7963 -0.4327 -0.2802 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1794 0.1107 -0.3811 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3209 -0.7600 -0.4721 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6320 -0.2484 -0.4651 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7671 1.1118 -0.2472 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7177 1.9824 -0.1735 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3815 1.4942 -0.1927 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1867 0.3748 -0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 0.1508 -0.3647 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3022 1.2248 -0.4555 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.4298 2.0109 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0047 3.0132 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 -0.3360 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 -2.0740 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -3.8830 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -2.4595 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -1.8070 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -0.9488 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.4212 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 3.0545 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 2.1501 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 1.2969 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.458715 2.163029 -0.182861 0 M V30 2 C -3.660779 1.071926 -0.131651 0 VAL=3 M V30 3 C -4.233862 -0.142380 0.335559 0 VAL=3 M V30 4 C -3.360952 -1.192385 0.507948 0 VAL=3 M V30 5 C -1.978295 -1.082229 0.092814 0 VAL=3 M V30 6 C -0.990898 -2.011223 0.419921 0 VAL=3 M V30 7 O -1.349436 -3.257696 0.778965 0 M V30 8 C 0.381790 -1.674678 0.233632 0 VAL=3 M V30 9 C 0.796309 -0.432680 -0.280186 0 VAL=3 M V30 10 C 2.179450 0.110729 -0.381148 0 VAL=3 M V30 11 C 3.320865 -0.760029 -0.472072 0 VAL=3 M V30 12 C 4.631958 -0.248368 -0.465145 0 VAL=3 M V30 13 C 4.767070 1.111795 -0.247196 0 VAL=3 M V30 14 C 3.717724 1.982420 -0.173470 0 VAL=3 M V30 15 C 2.381489 1.494248 -0.192678 0 VAL=3 M V30 16 N -0.186729 0.374755 -0.607349 0 M V30 17 C -1.543330 0.150799 -0.364713 0 VAL=3 M V30 18 N -2.302175 1.224777 -0.455463 0 VAL=2 M V30 19 H -5.429824 2.010909 -0.292352 0 M V30 20 H -4.004662 3.013246 -0.477232 0 M V30 21 H -5.289826 -0.336038 0.553193 0 M V30 22 H -3.690080 -2.073996 1.007319 0 M V30 23 H -0.559097 -3.883045 0.795865 0 M V30 24 H 1.070147 -2.459495 0.672604 0 M V30 25 H 3.039265 -1.807018 -0.646989 0 M V30 26 H 5.518425 -0.948818 -0.406325 0 M V30 27 H 5.881887 1.421238 -0.134831 0 M V30 28 H 3.876621 3.054474 0.096764 0 M V30 29 H 1.581436 2.150059 0.037314 0 M V30 30 H 0.023993 1.296904 -0.907097 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-780.042261

-49.915141

5ccd9fea4ba13c9fd29de4b499d3b4089997c03af60c116ca2c3c06493171f99

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.495 2.138 -0.107 C -3.681 1.081 -0.030 C -4.200 -0.235 0.141 C -3.341 -1.288 0.217 C -1.944 -1.052 0.125 C -0.929 -2.038 0.190 O -1.188 -3.328 0.344 C 0.411 -1.660 0.085 C 0.770 -0.331 -0.083 C 2.150 0.128 -0.212 C 3.194 -0.589 0.388 C 4.502 -0.154 0.265 C 4.793 0.993 -0.464 C 3.766 1.708 -1.068 C 2.454 1.285 -0.942 N -0.216 0.591 -0.143 C -1.545 0.295 -0.046 N -2.372 1.328 -0.121 H -4.094 3.052 -0.228 H -5.492 2.043 -0.048 H -5.272 -0.374 0.207 H -3.711 -2.300 0.347 H -2.129 -3.552 0.407 H 1.167 -2.433 0.117 H 2.975 -1.473 0.976 H 5.299 -0.713 0.741 H 5.818 1.328 -0.562 H 3.989 2.599 -1.644 H 1.665 1.836 -1.443 H 0.008 1.574 -0.241[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.4948 2.1382 -0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 1.0812 -0.0299 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2003 -0.2350 0.1406 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3413 -1.2881 0.2169 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9436 -1.0516 0.1247 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9289 -2.0379 0.1904 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1881 -3.3285 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -1.6598 0.0852 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7698 -0.3312 -0.0830 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1503 0.1280 -0.2120 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1938 -0.5892 0.3878 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5021 -0.1539 0.2646 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7925 0.9928 -0.4636 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7661 1.7081 -1.0679 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4541 1.2853 -0.9421 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2159 0.5906 -0.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 0.2945 -0.0462 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3721 1.3277 -0.1207 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.0944 3.0520 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 2.0427 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 -0.3740 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 -2.2996 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 -3.5523 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.4328 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -1.4727 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 -0.7126 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 1.3284 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 2.5986 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 1.8361 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 1.5739 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.494836 2.138248 -0.107288 0 M V30 2 C -3.681080 1.081155 -0.029878 0 VAL=3 M V30 3 C -4.200270 -0.234997 0.140636 0 VAL=3 M V30 4 C -3.341316 -1.288074 0.216903 0 VAL=3 M V30 5 C -1.943560 -1.051581 0.124689 0 VAL=3 M V30 6 C -0.928877 -2.037946 0.190408 0 VAL=3 M V30 7 O -1.188137 -3.328463 0.344464 0 M V30 8 C 0.410894 -1.659806 0.085244 0 VAL=3 M V30 9 C 0.769774 -0.331243 -0.082973 0 VAL=3 M V30 10 C 2.150288 0.128013 -0.212026 0 VAL=3 M V30 11 C 3.193808 -0.589165 0.387811 0 VAL=3 M V30 12 C 4.502123 -0.153921 0.264620 0 VAL=3 M V30 13 C 4.792536 0.992773 -0.463614 0 VAL=3 M V30 14 C 3.766143 1.708123 -1.067947 0 VAL=3 M V30 15 C 2.454061 1.285253 -0.942072 0 VAL=3 M V30 16 N -0.215883 0.590562 -0.142828 0 M V30 17 C -1.544600 0.294539 -0.046218 0 VAL=3 M V30 18 N -2.372140 1.327654 -0.120680 0 VAL=2 M V30 19 H -4.094384 3.051952 -0.227511 0 M V30 20 H -5.491898 2.042745 -0.048030 0 M V30 21 H -5.272083 -0.374019 0.207093 0 M V30 22 H -3.710939 -2.299649 0.347055 0 M V30 23 H -2.129166 -3.552262 0.407272 0 M V30 24 H 1.166696 -2.432809 0.117279 0 M V30 25 H 2.975152 -1.472746 0.975916 0 M V30 26 H 5.299099 -0.712579 0.740934 0 M V30 27 H 5.817995 1.328400 -0.561889 0 M V30 28 H 3.988793 2.598555 -1.644026 0 M V30 29 H 1.664766 1.836115 -1.442643 0 M V30 30 H 0.007503 1.573935 -0.241298 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-780.088281

-49.955049

c0f08bed20c21f827053c68c717da4b701c145d05dbda5eba5d85390bff08872

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.706 1.949 0.180 C -3.707 1.050 0.126 C -4.141 -0.328 -0.152 C -3.241 -1.341 -0.171 C -1.895 -0.989 -0.070 C -0.825 -1.915 0.102 O -1.235 -3.208 0.179 C 0.468 -1.479 0.450 C 0.758 -0.136 0.277 C 2.187 0.422 0.055 C 3.189 -0.359 0.638 C 4.540 -0.206 0.345 C 4.818 0.699 -0.682 C 3.822 1.268 -1.425 C 2.448 1.134 -1.087 N -0.225 0.623 -0.120 C -1.582 0.357 -0.007 N -2.479 1.437 -0.013 H -4.426 2.965 0.254 H -5.668 1.570 0.219 H -5.267 -0.640 -0.117 H -3.484 -2.410 -0.114 H -2.001 -3.595 -0.272 H 1.323 -2.072 0.752 H 2.991 -1.117 1.362 H 5.374 -0.768 0.799 H 5.729 1.059 -0.976 H 4.112 1.762 -2.383 H 1.678 1.556 -1.701 H -0.086 1.647 -0.378[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.7059 1.9487 0.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 1.0504 0.1258 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1412 -0.3276 -0.1517 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2410 -1.3412 -0.1708 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8952 -0.9895 -0.0701 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8250 -1.9149 0.1024 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2351 -3.2084 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -1.4795 0.4498 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7582 -0.1358 0.2769 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1873 0.4216 0.0545 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1892 -0.3594 0.6379 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5399 -0.2062 0.3451 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8181 0.6994 -0.6821 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8220 1.2677 -1.4251 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4483 1.1342 -1.0873 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2247 0.6228 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 0.3573 -0.0072 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4794 1.4367 -0.0125 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.4258 2.9647 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6685 1.5695 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 -0.6404 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -2.4102 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 -3.5951 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 -2.0719 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 -1.1172 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 -0.7682 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 1.0588 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 1.7621 -2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 1.5556 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 1.6474 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.705949 1.948749 0.179611 0 M V30 2 C -3.707031 1.050360 0.125776 0 VAL=3 M V30 3 C -4.141241 -0.327642 -0.151690 0 VAL=3 M V30 4 C -3.240958 -1.341183 -0.170833 0 VAL=3 M V30 5 C -1.895234 -0.989499 -0.070082 0 VAL=3 M V30 6 C -0.824958 -1.914890 0.102398 0 VAL=3 M V30 7 O -1.235088 -3.208352 0.179312 0 M V30 8 C 0.467894 -1.479459 0.449793 0 VAL=3 M V30 9 C 0.758165 -0.135801 0.276870 0 VAL=3 M V30 10 C 2.187272 0.421600 0.054506 0 VAL=3 M V30 11 C 3.189206 -0.359429 0.637903 0 VAL=3 M V30 12 C 4.539873 -0.206217 0.345065 0 VAL=3 M V30 13 C 4.818088 0.699403 -0.682092 0 VAL=3 M V30 14 C 3.821956 1.267710 -1.425056 0 VAL=3 M V30 15 C 2.448343 1.134181 -1.087288 0 VAL=3 M V30 16 N -0.224669 0.622785 -0.120220 0 M V30 17 C -1.581842 0.357257 -0.007174 0 VAL=3 M V30 18 N -2.479355 1.436668 -0.012547 0 VAL=2 M V30 19 H -4.425836 2.964739 0.254439 0 M V30 20 H -5.668489 1.569542 0.219284 0 M V30 21 H -5.267155 -0.640396 -0.116922 0 M V30 22 H -3.484039 -2.410168 -0.114492 0 M V30 23 H -2.001307 -3.595148 -0.272230 0 M V30 24 H 1.322670 -2.071939 0.751889 0 M V30 25 H 2.991255 -1.117232 1.361616 0 M V30 26 H 5.374209 -0.768165 0.799133 0 M V30 27 H 5.728992 1.058779 -0.976302 0 M V30 28 H 4.111816 1.762134 -2.383371 0 M V30 29 H 1.678057 1.555650 -1.700826 0 M V30 30 H -0.086102 1.647438 -0.378488 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-779.992902

-49.874364

ec109501b49cf3b3f1910b6669abfc86e1e47f1a55cebfe0723158a64a9cef8a

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.631 2.142 -0.122 C -3.817 1.087 0.078 C -4.364 -0.256 0.378 C -3.440 -1.247 0.262 C -2.003 -1.024 0.036 C -0.970 -1.930 0.277 O -1.099 -3.243 0.708 C 0.358 -1.568 -0.117 C 0.757 -0.285 -0.482 C 2.271 -0.033 -0.480 C 3.336 -0.750 0.090 C 4.611 -0.231 0.302 C 4.927 1.030 -0.131 C 3.907 1.825 -0.696 C 2.629 1.348 -0.877 N -0.287 0.535 -0.499 C -1.594 0.241 -0.281 N -2.489 1.209 -0.091 H -4.207 3.020 -0.316 H -5.539 2.047 0.258 H -5.278 -0.237 0.851 H -3.683 -2.266 0.506 H -1.935 -3.670 0.667 H 1.245 -2.188 0.014 H 3.153 -1.763 0.217 H 5.289 -0.934 0.810 H 5.938 1.521 0.019 H 4.251 2.799 -1.001 H 1.875 2.017 -1.412 H -0.293 1.502 -0.546[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6309 2.1419 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 1.0873 0.0783 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3643 -0.2557 0.3784 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4404 -1.2474 0.2620 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0032 -1.0240 0.0361 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9703 -1.9303 0.2765 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0989 -3.2429 0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5682 -0.1174 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7573 -0.2852 -0.4818 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2714 -0.0329 -0.4802 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3363 -0.7499 0.0905 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6112 -0.2311 0.3025 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9272 1.0302 -0.1311 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9075 1.8248 -0.6962 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6288 1.3484 -0.8772 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2871 0.5350 -0.4987 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 0.2405 -0.2814 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4887 1.2088 -0.0909 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.2071 3.0202 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 2.0467 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 -0.2370 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 -2.2662 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 -3.6700 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -2.1876 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 -1.7633 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -0.9340 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 1.5208 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 2.7988 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 2.0173 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 1.5020 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.630918 2.141851 -0.122112 0 M V30 2 C -3.816677 1.087304 0.078288 0 VAL=3 M V30 3 C -4.364286 -0.255749 0.378422 0 VAL=3 M V30 4 C -3.440360 -1.247352 0.261997 0 VAL=3 M V30 5 C -2.003235 -1.024041 0.036071 0 VAL=3 M V30 6 C -0.970316 -1.930294 0.276538 0 VAL=3 M V30 7 O -1.098927 -3.242855 0.707512 0 M V30 8 C 0.358162 -1.568216 -0.117351 0 VAL=3 M V30 9 C 0.757293 -0.285178 -0.481794 0 VAL=3 M V30 10 C 2.271444 -0.032906 -0.480169 0 VAL=3 M V30 11 C 3.336290 -0.749886 0.090471 0 VAL=3 M V30 12 C 4.611200 -0.231115 0.302499 0 VAL=3 M V30 13 C 4.927173 1.030153 -0.131063 0 VAL=3 M V30 14 C 3.907488 1.824845 -0.696232 0 VAL=3 M V30 15 C 2.628834 1.348413 -0.877190 0 VAL=3 M V30 16 N -0.287129 0.534965 -0.498658 0 M V30 17 C -1.594049 0.240524 -0.281358 0 VAL=3 M V30 18 N -2.488716 1.208802 -0.090948 0 VAL=2 M V30 19 H -4.207095 3.020204 -0.315976 0 M V30 20 H -5.538824 2.046687 0.257735 0 M V30 21 H -5.277991 -0.236963 0.850615 0 M V30 22 H -3.682745 -2.266224 0.505537 0 M V30 23 H -1.934949 -3.669979 0.666737 0 M V30 24 H 1.244546 -2.187565 0.014463 0 M V30 25 H 3.152609 -1.763317 0.216541 0 M V30 26 H 5.289057 -0.933995 0.810100 0 M V30 27 H 5.938359 1.520770 0.018631 0 M V30 28 H 4.250729 2.798755 -1.001103 0 M V30 29 H 1.875370 2.017266 -1.412075 0 M V30 30 H -0.293415 1.502039 -0.546091 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-779.981592

-49.86404

b1307c7cd2bd87203800c42ac71c3c2c24c97db0f4fb444bbfc015119610fe27

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.682 1.944 0.189 C -3.795 0.985 0.152 C -4.110 -0.397 0.247 C -3.118 -1.325 0.195 C -1.803 -1.002 -0.118 C -0.890 -1.954 0.089 O -1.140 -3.255 0.440 C 0.422 -1.479 0.101 C 0.709 -0.120 -0.259 C 2.060 0.365 -0.217 C 2.918 -0.403 0.643 C 4.231 -0.361 0.436 C 4.869 0.711 -0.316 C 4.153 1.470 -1.161 C 2.703 1.286 -1.067 N -0.285 0.754 -0.505 C -1.587 0.412 -0.269 N -2.518 1.348 -0.160 H -4.346 2.817 0.339 H -5.643 1.693 0.598 H -5.013 -0.775 0.722 H -3.373 -2.386 0.267 H -2.099 -3.386 0.540 H 1.246 -2.185 0.283 H 2.427 -1.101 1.223 H 4.911 -1.111 0.870 H 5.964 0.613 -0.621 H 4.494 2.193 -1.887 H 2.226 1.893 -1.877 H -0.050 1.756 -0.572[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6821 1.9445 0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 0.9853 0.1517 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1097 -0.3972 0.2466 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1183 -1.3246 0.1949 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8026 -1.0025 -0.1179 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8903 -1.9538 0.0888 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1398 -3.2546 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -1.4793 0.1011 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7086 -0.1203 -0.2591 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0601 0.3653 -0.2170 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9181 -0.4028 0.6430 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2307 -0.3606 0.4365 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8687 0.7115 -0.3157 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1533 1.4695 -1.1611 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7026 1.2857 -1.0666 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2846 0.7538 -0.5054 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 0.4120 -0.2689 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5180 1.3480 -0.1600 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.3460 2.8166 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6432 1.6928 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 -0.7754 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 -2.3862 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -3.3862 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -2.1848 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -1.1014 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -1.1112 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.6134 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 2.1935 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 1.8927 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 1.7558 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.682094 1.944481 0.189324 0 M V30 2 C -3.795278 0.985300 0.151670 0 VAL=3 M V30 3 C -4.109703 -0.397173 0.246627 0 VAL=3 M V30 4 C -3.118302 -1.324627 0.194853 0 VAL=3 M V30 5 C -1.802604 -1.002485 -0.117878 0 VAL=3 M V30 6 C -0.890327 -1.953813 0.088765 0 VAL=3 M V30 7 O -1.139838 -3.254604 0.439789 0 M V30 8 C 0.421984 -1.479264 0.101093 0 VAL=3 M V30 9 C 0.708579 -0.120280 -0.259102 0 VAL=3 M V30 10 C 2.060051 0.365297 -0.216965 0 VAL=3 M V30 11 C 2.918068 -0.402792 0.643031 0 VAL=3 M V30 12 C 4.230668 -0.360647 0.436494 0 VAL=3 M V30 13 C 4.868686 0.711458 -0.315680 0 VAL=3 M V30 14 C 4.153323 1.469523 -1.161112 0 VAL=3 M V30 15 C 2.702563 1.285707 -1.066626 0 VAL=3 M V30 16 N -0.284615 0.753800 -0.505437 0 M V30 17 C -1.587306 0.412026 -0.268930 0 VAL=3 M V30 18 N -2.517987 1.347977 -0.160034 0 VAL=2 M V30 19 H -4.345960 2.816556 0.338706 0 M V30 20 H -5.643167 1.692797 0.597737 0 M V30 21 H -5.013182 -0.775428 0.722417 0 M V30 22 H -3.373088 -2.386194 0.266971 0 M V30 23 H -2.098572 -3.386170 0.540469 0 M V30 24 H 1.246179 -2.184837 0.282559 0 M V30 25 H 2.427308 -1.101427 1.222620 0 M V30 26 H 4.910565 -1.111181 0.869815 0 M V30 27 H 5.964447 0.613428 -0.620965 0 M V30 28 H 4.493512 2.193495 -1.887375 0 M V30 29 H 2.225503 1.892664 -1.877276 0 M V30 30 H -0.050080 1.755782 -0.571677 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-779.99196

-49.871539

4609d9e4ad9b9939a0ffe38f7b33072c1b4f318dba4991ce8bd2495dfa775e62

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.467 2.149 -0.131 C -3.630 1.106 0.002 C -4.144 -0.168 0.260 C -3.376 -1.263 0.248 C -1.930 -1.062 0.101 C -0.921 -2.074 0.163 O -1.324 -3.350 0.301 C 0.443 -1.745 0.069 C 0.791 -0.409 -0.135 C 2.166 0.121 -0.213 C 3.206 -0.565 0.438 C 4.520 -0.054 0.338 C 4.762 1.118 -0.424 C 3.720 1.724 -1.073 C 2.402 1.239 -1.001 N -0.190 0.500 -0.213 C -1.521 0.287 -0.021 N -2.331 1.343 -0.098 H -4.088 3.039 -0.545 H -5.440 2.037 -0.074 H -5.230 -0.307 0.342 H -3.770 -2.303 0.300 H -2.299 -3.522 0.279 H 1.178 -2.523 0.042 H 3.026 -1.503 0.974 H 5.332 -0.543 0.924 H 5.765 1.479 -0.512 H 3.906 2.591 -1.725 H 1.578 1.564 -1.657 H 0.060 1.474 -0.253[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.4671 2.1485 -0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 1.1061 0.0021 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1439 -0.1679 0.2596 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3761 -1.2631 0.2477 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9297 -1.0618 0.1014 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9212 -2.0736 0.1627 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3239 -3.3499 0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -1.7447 0.0688 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7907 -0.4094 -0.1352 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1656 0.1209 -0.2128 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2061 -0.5649 0.4385 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5205 -0.0538 0.3377 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7623 1.1181 -0.4239 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7196 1.7245 -1.0726 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4018 1.2393 -1.0014 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1905 0.4996 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 0.2865 -0.0214 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3314 1.3434 -0.0984 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.0884 3.0386 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4397 2.0373 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2299 -0.3070 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -2.3034 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 -3.5224 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -2.5227 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -1.5029 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -0.5426 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 1.4788 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 2.5909 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 1.5644 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 1.4740 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.467122 2.148517 -0.130505 0 M V30 2 C -3.629638 1.106105 0.002108 0 VAL=3 M V30 3 C -4.143861 -0.167933 0.259613 0 VAL=3 M V30 4 C -3.376088 -1.263107 0.247721 0 VAL=3 M V30 5 C -1.929672 -1.061834 0.101409 0 VAL=3 M V30 6 C -0.921213 -2.073643 0.162656 0 VAL=3 M V30 7 O -1.323889 -3.349921 0.300827 0 M V30 8 C 0.443060 -1.744692 0.068839 0 VAL=3 M V30 9 C 0.790731 -0.409443 -0.135205 0 VAL=3 M V30 10 C 2.165643 0.120938 -0.212803 0 VAL=3 M V30 11 C 3.206110 -0.564884 0.438463 0 VAL=3 M V30 12 C 4.520483 -0.053764 0.337730 0 VAL=3 M V30 13 C 4.762279 1.118122 -0.423944 0 VAL=3 M V30 14 C 3.719580 1.724466 -1.072618 0 VAL=3 M V30 15 C 2.401846 1.239276 -1.001430 0 VAL=3 M V30 16 N -0.190461 0.499626 -0.212650 0 M V30 17 C -1.520864 0.286545 -0.021422 0 VAL=3 M V30 18 N -2.331408 1.343432 -0.098362 0 VAL=2 M V30 19 H -4.088400 3.038571 -0.545136 0 M V30 20 H -5.439657 2.037333 -0.074045 0 M V30 21 H -5.229909 -0.306956 0.341896 0 M V30 22 H -3.770201 -2.303384 0.300381 0 M V30 23 H -2.299339 -3.522403 0.278623 0 M V30 24 H 1.178255 -2.522670 0.042337 0 M V30 25 H 3.025627 -1.502855 0.973645 0 M V30 26 H 5.331768 -0.542633 0.924064 0 M V30 27 H 5.764875 1.478808 -0.511977 0 M V30 28 H 3.906124 2.590883 -1.724672 0 M V30 29 H 1.578447 1.564362 -1.657020 0 M V30 30 H 0.060099 1.474008 -0.253385 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-780.065229

-49.935412

98b76d360917ebdbf00fa6fa46bef17a39a1dd3dfa8eeddf556b0e9c93592fe9

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.496 2.110 -0.126 C -3.661 1.085 -0.040 C -4.209 -0.218 0.109 C -3.366 -1.261 0.217 C -1.964 -1.063 0.149 C -0.972 -2.050 0.228 O -1.231 -3.340 0.489 C 0.370 -1.672 0.100 C 0.785 -0.360 -0.137 C 2.166 0.128 -0.275 C 3.228 -0.673 0.201 C 4.542 -0.200 0.178 C 4.823 1.063 -0.411 C 3.783 1.822 -0.915 C 2.474 1.344 -0.890 N -0.210 0.550 -0.178 C -1.540 0.285 -0.059 N -2.368 1.321 -0.129 H -4.181 3.051 -0.362 H -5.516 2.007 -0.215 H -5.306 -0.297 0.189 H -3.812 -2.243 0.318 H -2.179 -3.576 0.595 H 1.132 -2.462 0.117 H 3.033 -1.622 0.693 H 5.344 -0.870 0.550 H 5.838 1.479 -0.454 H 3.978 2.808 -1.348 H 1.669 1.951 -1.321 H 0.049 1.540 -0.234[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.4957 2.1097 -0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6614 1.0853 -0.0400 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2091 -0.2177 0.1091 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3658 -1.2614 0.2173 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9639 -1.0632 0.1486 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9716 -2.0497 0.2280 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2306 -3.3404 0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -1.6718 0.1001 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7855 -0.3598 -0.1374 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1664 0.1280 -0.2751 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2281 -0.6732 0.2011 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5420 -0.1996 0.1777 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8227 1.0629 -0.4108 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7835 1.8224 -0.9147 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4736 1.3445 -0.8897 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2098 0.5502 -0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 0.2851 -0.0592 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3676 1.3214 -0.1292 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.1812 3.0509 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5163 2.0074 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 -0.2972 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -2.2433 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 -3.5757 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 -2.4622 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -1.6216 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 -0.8696 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 1.4793 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 2.8081 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 1.9507 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 1.5399 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.495670 2.109704 -0.125763 0 M V30 2 C -3.661377 1.085288 -0.040036 0 VAL=3 M V30 3 C -4.209147 -0.217704 0.109066 0 VAL=3 M V30 4 C -3.365816 -1.261403 0.217274 0 VAL=3 M V30 5 C -1.963891 -1.063185 0.148587 0 VAL=3 M V30 6 C -0.971647 -2.049728 0.228048 0 VAL=3 M V30 7 O -1.230550 -3.340399 0.488629 0 M V30 8 C 0.370035 -1.671794 0.100053 0 VAL=3 M V30 9 C 0.785464 -0.359799 -0.137433 0 VAL=3 M V30 10 C 2.166450 0.127997 -0.275072 0 VAL=3 M V30 11 C 3.228108 -0.673202 0.201145 0 VAL=3 M V30 12 C 4.541982 -0.199595 0.177718 0 VAL=3 M V30 13 C 4.822701 1.062916 -0.410782 0 VAL=3 M V30 14 C 3.783483 1.822384 -0.914732 0 VAL=3 M V30 15 C 2.473593 1.344470 -0.889733 0 VAL=3 M V30 16 N -0.209841 0.550171 -0.178272 0 M V30 17 C -1.540243 0.285100 -0.059193 0 VAL=3 M V30 18 N -2.367634 1.321368 -0.129234 0 VAL=2 M V30 19 H -4.181175 3.050892 -0.361673 0 M V30 20 H -5.516339 2.007392 -0.214834 0 M V30 21 H -5.306173 -0.297233 0.188682 0 M V30 22 H -3.811516 -2.243326 0.318076 0 M V30 23 H -2.179459 -3.575725 0.594722 0 M V30 24 H 1.131685 -2.462242 0.116765 0 M V30 25 H 3.032670 -1.621597 0.692821 0 M V30 26 H 5.344119 -0.869633 0.550473 0 M V30 27 H 5.838128 1.479263 -0.454130 0 M V30 28 H 3.977709 2.808066 -1.347579 0 M V30 29 H 1.668904 1.950663 -1.320524 0 M V30 30 H 0.048978 1.539855 -0.234085 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-780.076585

-49.945306

510954f10d4b25c797e4e04830305877190c78c7f6f45dfef4b6b6c43281d2ee

[H]OC1C([H])C(C2C([H])C([H])C([H])C([H])C2[H])N([H])C2NC(N([H])[H])C([H])C([H])C12

[XYZ] 30 H12 C14 N3 O1 N -4.621 1.989 -0.210 C -3.790 0.976 -0.125 C -4.219 -0.318 -0.049 C -3.335 -1.384 0.005 C -1.941 -1.011 0.120 C -0.900 -1.932 0.295 O -1.166 -3.208 0.423 C 0.409 -1.478 0.297 C 0.748 -0.159 0.064 C 2.160 0.165 -0.133 C 3.303 -0.696 0.204 C 4.650 -0.388 -0.026 C 4.890 0.782 -0.706 C 3.851 1.706 -0.968 C 2.478 1.391 -0.731 N -0.262 0.753 0.108 C -1.595 0.379 0.058 N -2.509 1.354 -0.046 H -4.306 2.965 -0.197 H -5.676 1.855 -0.491 H -5.250 -0.613 -0.127 H -3.674 -2.458 -0.170 H -2.110 -3.517 0.486 H 1.190 -2.263 0.283 H 3.152 -1.692 0.674 H 5.484 -1.110 0.148 H 5.962 0.906 -1.047 H 4.043 2.573 -1.532 H 1.623 2.108 -0.849 H 0.021 1.718 0.214[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6212 1.9888 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 0.9760 -0.1248 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2186 -0.3176 -0.0495 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3349 -1.3839 0.0048 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9407 -1.0115 0.1200 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9003 -1.9315 0.2946 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1662 -3.2084 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -1.4785 0.2971 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7477 -0.1594 0.0640 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1599 0.1651 -0.1327 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3033 -0.6964 0.2037 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6504 -0.3881 -0.0257 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8901 0.7819 -0.7060 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8507 1.7057 -0.9678 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4782 1.3906 -0.7309 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2616 0.7529 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 0.3790 0.0583 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5085 1.3536 -0.0459 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.3063 2.9651 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6758 1.8549 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 -0.6134 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 -2.4578 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 -3.5168 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 -2.2626 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -1.6925 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 -1.1099 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 0.9060 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 2.5733 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 2.1084 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 1.7180 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.621221 1.988843 -0.209978 0 M V30 2 C -3.789591 0.976041 -0.124767 0 VAL=3 M V30 3 C -4.218643 -0.317619 -0.049497 0 VAL=3 M V30 4 C -3.334860 -1.383861 0.004834 0 VAL=3 M V30 5 C -1.940717 -1.011458 0.120045 0 VAL=3 M V30 6 C -0.900325 -1.931547 0.294613 0 VAL=3 M V30 7 O -1.166168 -3.208439 0.422975 0 M V30 8 C 0.409415 -1.478467 0.297080 0 VAL=3 M V30 9 C 0.747651 -0.159435 0.063963 0 VAL=3 M V30 10 C 2.159866 0.165054 -0.132728 0 VAL=3 M V30 11 C 3.303271 -0.696376 0.203687 0 VAL=3 M V30 12 C 4.650401 -0.388106 -0.025738 0 VAL=3 M V30 13 C 4.890125 0.781899 -0.706048 0 VAL=3 M V30 14 C 3.850709 1.705682 -0.967836 0 VAL=3 M V30 15 C 2.478250 1.390645 -0.730894 0 VAL=3 M V30 16 N -0.261619 0.752896 0.107850 0 M V30 17 C -1.595142 0.378984 0.058281 0 VAL=3 M V30 18 N -2.508503 1.353632 -0.045879 0 VAL=2 M V30 19 H -4.306290 2.965118 -0.196636 0 M V30 20 H -5.675766 1.854895 -0.490734 0 M V30 21 H -5.250068 -0.613406 -0.127103 0 M V30 22 H -3.673851 -2.457821 -0.169599 0 M V30 23 H -2.109886 -3.516778 0.485681 0 M V30 24 H 1.190465 -2.262639 0.282565 0 M V30 25 H 3.152386 -1.692471 0.674382 0 M V30 26 H 5.484087 -1.109934 0.148308 0 M V30 27 H 5.961551 0.906015 -1.046900 0 M V30 28 H 4.042662 2.573261 -1.531697 0 M V30 29 H 1.623235 2.108414 -0.849072 0 M V30 30 H 0.021294 1.717954 0.213887 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 2 3 M V30 5 1 2 18 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 17 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 23 M V30 15 1 8 9 M V30 16 1 8 24 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 10 11 M V30 20 1 10 15 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

1

-780.026821

-49.905178

cd5670823055a1060c4d1fa25768d321b8a522c3f3a3f27751aa89b0278c7cbe

[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.078 0.889 -0.344 C -3.915 -0.135 0.779 C -2.474 -0.161 1.293 N -1.542 -0.453 0.190 C -1.487 -1.895 -0.097 C -0.570 -2.106 -1.300 O 0.727 -1.614 -1.034 C 0.720 -0.237 -0.700 C 2.129 0.209 -0.384 C 3.087 -0.704 0.044 C 4.365 -0.268 0.366 C 4.699 1.074 0.274 C 3.737 1.988 -0.150 O 4.088 3.300 -0.233 C 2.454 1.560 -0.479 C -0.184 0.001 0.522 H -3.375 0.671 -1.149 H -5.092 0.858 -0.744 H -3.879 1.896 0.025 H -4.579 0.116 1.612 H -4.202 -1.126 0.414 H -2.369 -0.899 2.103 H -2.219 0.826 1.692 H -2.492 -2.250 -0.339 H -1.108 -2.454 0.772 H -0.463 -3.174 -1.514 H -0.997 -1.602 -2.183 H 0.317 0.347 -1.549 H 2.833 -1.754 0.116 H 5.110 -0.984 0.695 H 5.692 1.425 0.524 H 3.351 3.840 -0.548 H 1.716 2.283 -0.812 H -0.214 1.070 0.745 H 0.216 -0.539 1.393[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.0781 0.8892 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -0.1346 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -0.1613 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -0.4534 0.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -1.8950 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -2.1060 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -1.6139 -1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 -0.2369 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 0.2091 -0.3845 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0867 -0.7038 0.0435 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3651 -0.2676 0.3661 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6986 1.0738 0.2742 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7369 1.9883 -0.1504 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0878 3.2998 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 1.5598 -0.4788 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1841 0.0010 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 0.6713 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0917 0.8581 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 1.8965 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 0.1163 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 -1.1259 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -0.8991 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 0.8255 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -2.2497 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -2.4537 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -3.1744 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -1.6018 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 0.3467 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 -1.7543 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -0.9835 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 1.4254 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 3.8397 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 2.2828 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 1.0704 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -0.5389 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.078083 0.889160 -0.343995 0 M V30 2 C -3.915111 -0.134578 0.778542 0 M V30 3 C -2.474439 -0.161288 1.293216 0 M V30 4 N -1.541732 -0.453359 0.190074 0 M V30 5 C -1.487500 -1.895030 -0.097145 0 M V30 6 C -0.570174 -2.105984 -1.299638 0 M V30 7 O 0.727301 -1.613929 -1.033615 0 M V30 8 C 0.719874 -0.236915 -0.699629 0 M V30 9 C 2.128535 0.209074 -0.384465 0 VAL=3 M V30 10 C 3.086710 -0.703760 0.043528 0 VAL=3 M V30 11 C 4.365053 -0.267598 0.366124 0 VAL=3 M V30 12 C 4.698633 1.073847 0.274248 0 VAL=3 M V30 13 C 3.736870 1.988288 -0.150366 0 VAL=3 M V30 14 O 4.087790 3.299763 -0.232785 0 M V30 15 C 2.453824 1.559797 -0.478810 0 VAL=3 M V30 16 C -0.184067 0.001025 0.522100 0 M V30 17 H -3.374632 0.671304 -1.148926 0 M V30 18 H -5.091736 0.858137 -0.743615 0 M V30 19 H -3.878613 1.896484 0.024851 0 M V30 20 H -4.579157 0.116288 1.611688 0 M V30 21 H -4.201756 -1.125875 0.414176 0 M V30 22 H -2.369088 -0.899131 2.102541 0 M V30 23 H -2.219257 0.825549 1.692023 0 M V30 24 H -2.491687 -2.249666 -0.338794 0 M V30 25 H -1.108213 -2.453745 0.772073 0 M V30 26 H -0.463367 -3.174356 -1.514427 0 M V30 27 H -0.996706 -1.601813 -2.182990 0 M V30 28 H 0.317261 0.346664 -1.548626 0 M V30 29 H 2.833451 -1.754273 0.115778 0 M V30 30 H 5.110155 -0.983529 0.695314 0 M V30 31 H 5.691999 1.425380 0.523921 0 M V30 32 H 3.350915 3.839696 -0.548116 0 M V30 33 H 1.715634 2.282803 -0.812442 0 M V30 34 H -0.214440 1.070432 0.744697 0 M V30 35 H 0.215752 -0.538863 1.393489 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-712.084108

-50.333463

ed7046e1dc29b08b049cbf9ced4609b43ca16fde9bfcfc21d10272ea793773f1

[H].[H].[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])C([H])([H])N(C([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.282 0.804 -0.472 C -3.971 -0.305 0.593 C -2.579 -0.100 1.189 N -1.562 -0.413 0.295 C -1.720 -1.699 -0.394 C -0.547 -1.950 -1.325 O 0.746 -1.560 -0.924 C 0.693 -0.267 -0.374 C 2.188 0.140 -0.078 C 3.245 -0.658 0.328 C 4.603 -0.272 0.110 C 4.878 1.075 -0.179 C 3.824 1.997 -0.251 O 4.024 3.383 -0.251 C 2.530 1.420 -0.386 C -0.163 -0.177 0.924 H -4.884 0.390 -1.366 H -4.887 1.514 0.072 H -3.393 1.308 -0.814 H -4.613 -0.106 1.424 H -4.235 -1.251 0.155 H -2.434 -0.892 2.084 H -2.427 0.921 1.571 H -2.597 -1.701 -1.028 H -2.058 -2.477 0.307 H -0.579 -3.008 -1.610 H -0.779 -1.313 -2.308 H 0.268 0.415 -1.094 H 3.051 -1.693 0.601 H 5.347 -1.052 0.293 H 5.941 1.258 -0.287 H 3.139 3.753 -0.311 H 1.690 2.077 -0.599 H -0.014 0.910 1.094 H 0.132 -0.763 1.819[\XYZ]

[V2000] ChemNLP 3D 35 34 0 0 0 0 0 0 0 0999 V2000 -4.2821 0.8039 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 -0.3052 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -0.1001 1.1888 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5624 -0.4126 0.2955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -1.6986 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 -1.9502 -1.3253 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7458 -1.5596 -0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -0.2673 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 0.1401 -0.0779 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2448 -0.6576 0.3279 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6026 -0.2723 0.1095 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8778 1.0747 -0.1789 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8243 1.9969 -0.2512 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0238 3.3828 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 1.4197 -0.3860 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1630 -0.1765 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 0.3898 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 1.5136 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 1.3085 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 -0.1060 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 -1.2514 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -0.8919 2.0840 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.4274 0.9211 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 -1.7014 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -2.4766 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 -3.0080 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -1.3129 -2.3083 H 0 0 0 0 0 15 0 0 0 0 0 0 0.2682 0.4153 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 -1.6931 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -1.0524 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 1.2581 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 3.7527 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 2.0770 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.9101 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 -0.7628 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.282141 0.803949 -0.472438 0 M V30 2 C -3.971228 -0.305175 0.593377 0 M V30 3 C -2.579118 -0.100146 1.188755 0 VAL=3 M V30 4 N -1.562394 -0.412594 0.295481 0 M V30 5 C -1.720113 -1.698623 -0.393684 0 M V30 6 C -0.547457 -1.950202 -1.325297 0 VAL=3 M V30 7 O 0.745801 -1.559574 -0.923827 0 M V30 8 C 0.693284 -0.267293 -0.374310 0 M V30 9 C 2.187624 0.140077 -0.077867 0 VAL=3 M V30 10 C 3.244800 -0.657551 0.327936 0 VAL=3 M V30 11 C 4.602612 -0.272329 0.109536 0 VAL=3 M V30 12 C 4.877757 1.074672 -0.178925 0 VAL=3 M V30 13 C 3.824339 1.996929 -0.251196 0 VAL=3 M V30 14 O 4.023778 3.382771 -0.251081 0 M V30 15 C 2.530094 1.419711 -0.385950 0 VAL=3 M V30 16 C -0.163021 -0.176523 0.923851 0 M V30 17 H -4.884446 0.389757 -1.366401 0 M V30 18 H -4.887223 1.513629 0.072057 0 M V30 19 H -3.392787 1.308466 -0.813713 0 M V30 20 H -4.613019 -0.105972 1.423934 0 M V30 21 H -4.234957 -1.251389 0.155336 0 M V30 22 H -2.434132 -0.891869 2.084009 0 VAL=-1 M V30 23 H -2.427362 0.921071 1.571161 0 M V30 24 H -2.597258 -1.701377 -1.027741 0 M V30 25 H -2.058296 -2.476617 0.307395 0 M V30 26 H -0.579255 -3.007988 -1.610110 0 M V30 27 H -0.779346 -1.312946 -2.308325 0 VAL=-1 M V30 28 H 0.268237 0.415318 -1.093578 0 M V30 29 H 3.051209 -1.693078 0.601046 0 M V30 30 H 5.347027 -1.052358 0.292854 0 M V30 31 H 5.941267 1.258103 -0.287046 0 M V30 32 H 3.138816 3.752655 -0.311463 0 M V30 33 H 1.690159 2.076985 -0.599454 0 M V30 34 H -0.014311 0.910058 1.094219 0 M V30 35 H 0.132230 -0.762842 1.818653 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 23 M V30 10 1 4 5 M V30 11 1 4 16 M V30 12 1 5 6 M V30 13 1 5 24 M V30 14 1 5 25 M V30 15 1 6 7 M V30 16 1 6 26 M V30 17 1 7 8 M V30 18 1 8 9 M V30 19 1 8 16 M V30 20 1 8 28 M V30 21 1 9 10 M V30 22 1 9 15 M V30 23 1 10 11 M V30 24 1 10 29 M V30 25 1 11 12 M V30 26 1 11 30 M V30 27 1 12 13 M V30 28 1 12 31 M V30 29 1 13 14 M V30 30 1 13 15 M V30 31 1 14 32 M V30 32 1 15 33 M V30 33 1 16 34 M V30 34 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-711.995585

-50.251287

981e81fbab3e1e3a5854a421e8f7f6f6d1f25cb8949cdd959c6539adbabb5391

[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -3.575 1.479 -0.014 C -3.422 0.410 1.083 C -1.966 -0.140 1.473 N -0.920 -0.793 0.527 C -1.400 -2.097 -0.139 C -0.436 -2.461 -1.332 O 0.808 -1.769 -1.287 C 0.770 -0.372 -1.217 C 1.959 0.096 -0.502 C 2.878 -0.758 0.118 C 4.023 -0.211 0.595 C 4.196 1.138 0.768 C 3.365 1.960 0.034 O 3.675 3.331 -0.060 C 2.207 1.459 -0.564 C -0.511 0.096 -0.564 H -3.902 0.961 -0.941 H -4.343 2.109 0.420 H -2.646 2.038 -0.181 H -3.573 0.871 1.979 H -4.031 -0.443 0.796 H -2.157 -0.775 2.357 H -1.399 0.761 1.634 H -2.356 -1.913 -0.563 H -1.244 -2.828 0.648 H -0.177 -3.517 -1.377 H -0.944 -2.242 -2.313 H 0.805 0.049 -2.311 H 2.717 -1.825 -0.074 H 4.617 -0.891 1.134 H 5.145 1.446 1.243 H 3.155 3.569 -0.757 H 1.600 2.159 -1.266 H -1.241 0.036 -1.374 H -0.465 1.103 -0.219[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -3.5751 1.4792 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 0.4095 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -0.1397 1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -0.7927 0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -2.0967 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -2.4610 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -1.7689 -1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.3722 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 0.0956 -0.5023 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8781 -0.7582 0.1179 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0226 -0.2106 0.5946 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1958 1.1383 0.7676 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3645 1.9601 0.0340 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6745 3.3307 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 1.4593 -0.5637 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5108 0.0957 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 0.9610 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 2.1091 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 2.0378 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 0.8712 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -0.4430 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 -0.7753 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 0.7611 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -1.9128 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 -2.8279 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -3.5173 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 -2.2417 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 0.0488 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 -1.8247 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -0.8913 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 1.4460 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 3.5693 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 2.1594 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 0.0355 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 1.1030 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.575144 1.479182 -0.013515 0 M V30 2 C -3.422121 0.409531 1.083101 0 M V30 3 C -1.966038 -0.139705 1.473212 0 M V30 4 N -0.919756 -0.792702 0.527232 0 M V30 5 C -1.400432 -2.096732 -0.138891 0 M V30 6 C -0.436019 -2.460991 -1.331695 0 M V30 7 O 0.808382 -1.768885 -1.286543 0 M V30 8 C 0.769868 -0.372212 -1.216512 0 M V30 9 C 1.959181 0.095553 -0.502294 0 VAL=3 M V30 10 C 2.878130 -0.758154 0.117905 0 VAL=3 M V30 11 C 4.022567 -0.210614 0.594620 0 VAL=3 M V30 12 C 4.195754 1.138334 0.767551 0 VAL=3 M V30 13 C 3.364525 1.960136 0.034035 0 VAL=3 M V30 14 O 3.674501 3.330685 -0.059858 0 M V30 15 C 2.207387 1.459295 -0.563714 0 VAL=3 M V30 16 C -0.510763 0.095748 -0.563938 0 M V30 17 H -3.901670 0.961031 -0.941094 0 M V30 18 H -4.342734 2.109065 0.419906 0 M V30 19 H -2.646137 2.037807 -0.181171 0 M V30 20 H -3.573002 0.871218 1.978606 0 M V30 21 H -4.030978 -0.442971 0.795795 0 M V30 22 H -2.157231 -0.775277 2.357457 0 M V30 23 H -1.399113 0.761053 1.634231 0 M V30 24 H -2.355550 -1.912789 -0.562908 0 M V30 25 H -1.243937 -2.827930 0.648084 0 M V30 26 H -0.176775 -3.517309 -1.376693 0 M V30 27 H -0.943860 -2.241740 -2.312962 0 M V30 28 H 0.805478 0.048770 -2.310758 0 M V30 29 H 2.716534 -1.824738 -0.073540 0 M V30 30 H 4.617016 -0.891277 1.134488 0 M V30 31 H 5.145123 1.446010 1.242719 0 M V30 32 H 3.155182 3.569270 -0.756916 0 M V30 33 H 1.599664 2.159447 -1.266387 0 M V30 34 H -1.240934 0.035529 -1.373898 0 M V30 35 H -0.464665 1.103033 -0.218729 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-711.985268

-50.247581

b18eccab2bb4fc79adcb13c94588ed382cdcf4c3bade04b8f8226de89c453f8b

[H].[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.498 0.932 -0.446 C -4.060 0.119 0.784 C -2.490 0.081 0.951 N -1.497 -0.172 -0.107 C -1.775 -1.603 -0.380 C -0.514 -2.347 -0.880 O 0.747 -1.982 -0.315 C 0.884 -0.576 -0.582 C 2.376 -0.036 -0.302 C 3.632 -0.762 -0.446 C 4.804 -0.088 -0.271 C 4.866 1.300 -0.239 C 3.677 2.003 -0.019 O 3.619 3.310 0.314 C 2.445 1.313 0.039 C -0.203 -0.008 0.432 H -4.064 0.446 -1.258 H -5.584 0.925 -0.458 H -4.157 1.940 -0.408 H -4.346 0.647 1.729 H -4.632 -0.774 0.674 H -2.063 -0.653 1.735 H -2.388 1.058 1.411 H -2.451 -1.678 -1.180 H -2.206 -2.050 0.573 H -0.686 -3.534 -0.969 H -0.523 -2.275 -1.986 H 0.665 -0.385 -1.646 H 3.548 -1.827 -0.666 H 5.710 -0.668 -0.364 H 5.887 1.758 -0.375 H 2.713 3.549 0.548 H 1.533 1.973 0.131 H -0.100 1.102 0.589 H -0.016 -0.547 1.318[\XYZ]

[V2000] ChemNLP 3D 35 35 0 0 0 0 0 0 0 0999 V2000 -4.4981 0.9317 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 0.1187 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 0.0813 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -0.1722 -0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -1.6032 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 -2.3472 -0.8797 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7465 -1.9824 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -0.5764 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 -0.0364 -0.3024 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6319 -0.7618 -0.4463 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8040 -0.0880 -0.2708 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8659 1.2996 -0.2388 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6771 2.0035 -0.0191 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6194 3.3102 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 1.3130 0.0389 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2034 -0.0080 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 0.4464 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 0.9252 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 1.9403 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 0.6467 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 -0.7738 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -0.6528 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 1.0578 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 -1.6778 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 -2.0502 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -3.5344 -0.9685 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.5228 -2.2753 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -0.3846 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -1.8266 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 -0.6680 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 1.7577 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 3.5485 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 1.9733 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 1.1016 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 -0.5471 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 35 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.498053 0.931688 -0.446268 0 M V30 2 C -4.059572 0.118710 0.784425 0 M V30 3 C -2.490463 0.081280 0.950914 0 M V30 4 N -1.496826 -0.172215 -0.106724 0 M V30 5 C -1.774593 -1.603195 -0.379897 0 M V30 6 C -0.513716 -2.347228 -0.879710 0 VAL=3 M V30 7 O 0.746512 -1.982354 -0.315414 0 M V30 8 C 0.883508 -0.576369 -0.582458 0 M V30 9 C 2.376249 -0.036444 -0.302400 0 VAL=3 M V30 10 C 3.631943 -0.761839 -0.446285 0 VAL=3 M V30 11 C 4.804041 -0.087959 -0.270832 0 VAL=3 M V30 12 C 4.865941 1.299613 -0.238763 0 VAL=3 M V30 13 C 3.677098 2.003498 -0.019062 0 VAL=3 M V30 14 O 3.619429 3.310241 0.314055 0 M V30 15 C 2.444889 1.312995 0.038939 0 VAL=3 M V30 16 C -0.203392 -0.007988 0.431630 0 M V30 17 H -4.064056 0.446422 -1.258131 0 M V30 18 H -5.584198 0.925217 -0.458219 0 M V30 19 H -4.156775 1.940328 -0.407673 0 M V30 20 H -4.346056 0.646712 1.728720 0 M V30 21 H -4.631713 -0.773797 0.673884 0 M V30 22 H -2.063329 -0.652789 1.735099 0 M V30 23 H -2.387629 1.057836 1.411400 0 M V30 24 H -2.450669 -1.677771 -1.180267 0 M V30 25 H -2.206192 -2.050159 0.573145 0 M V30 26 H -0.685910 -3.534402 -0.968539 0 VAL=-1 M V30 27 H -0.522844 -2.275347 -1.985966 0 M V30 28 H 0.665121 -0.384614 -1.645529 0 M V30 29 H 3.548457 -1.826647 -0.666428 0 M V30 30 H 5.710451 -0.667955 -0.363631 0 M V30 31 H 5.887122 1.757718 -0.374697 0 M V30 32 H 2.713261 3.548530 0.548041 0 M V30 33 H 1.533266 1.973273 0.130749 0 M V30 34 H -0.100078 1.101577 0.588557 0 M V30 35 H -0.015625 -0.547082 1.318390 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 8 28 M V30 22 1 9 10 M V30 23 1 9 15 M V30 24 1 10 11 M V30 25 1 10 29 M V30 26 1 11 12 M V30 27 1 11 30 M V30 28 1 12 13 M V30 29 1 12 31 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 14 32 M V30 33 1 15 33 M V30 34 1 16 34 M V30 35 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-711.975564

-50.232375

c37d52204a30c285979bd812df6443786823584431c6afa39bd7503ac7ec6c5c

[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -3.883 0.989 -0.437 C -3.870 -0.065 0.663 C -2.445 -0.159 1.318 N -1.493 -0.484 0.275 C -1.521 -1.887 -0.066 C -0.671 -2.114 -1.295 O 0.673 -1.674 -1.008 C 0.726 -0.283 -0.668 C 2.135 0.155 -0.359 C 3.155 -0.724 0.003 C 4.425 -0.225 0.264 C 4.694 1.118 0.216 C 3.658 2.002 -0.104 O 3.936 3.352 -0.202 C 2.395 1.512 -0.428 C -0.122 -0.082 0.579 H -3.169 0.733 -1.226 H -4.909 1.085 -0.888 H -3.637 1.984 -0.076 H -4.587 0.196 1.445 H -4.220 -1.060 0.272 H -2.408 -0.916 2.116 H -2.228 0.810 1.752 H -2.584 -2.128 -0.305 H -1.129 -2.512 0.748 H -0.601 -3.203 -1.510 H -1.059 -1.553 -2.150 H 0.345 0.321 -1.498 H 2.958 -1.796 0.084 H 5.212 -0.932 0.540 H 5.678 1.541 0.362 H 3.103 3.846 -0.416 H 1.586 2.205 -0.707 H -0.105 0.956 0.897 H 0.269 -0.720 1.365[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -3.8835 0.9894 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 -0.0649 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 -0.1589 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 -0.4839 0.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -1.8870 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -2.1141 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -1.6742 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -0.2829 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 0.1547 -0.3587 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1548 -0.7238 0.0026 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4249 -0.2254 0.2635 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6940 1.1183 0.2164 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6581 2.0017 -0.1043 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9364 3.3522 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 1.5116 -0.4279 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1219 -0.0823 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 0.7334 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 1.0855 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 1.9839 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 0.1960 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 -1.0602 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 -0.9165 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 0.8105 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -2.1278 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 -2.5123 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -3.2033 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 -1.5527 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 0.3213 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 -1.7962 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -0.9320 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 1.5408 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 3.8459 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 2.2054 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 0.9562 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -0.7198 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.883499 0.989403 -0.437081 0 M V30 2 C -3.869563 -0.064903 0.663371 0 M V30 3 C -2.445479 -0.158852 1.317778 0 M V30 4 N -1.492615 -0.483889 0.275073 0 M V30 5 C -1.521470 -1.886974 -0.065804 0 M V30 6 C -0.671326 -2.114122 -1.295247 0 M V30 7 O 0.672543 -1.674226 -1.007514 0 M V30 8 C 0.725595 -0.282871 -0.667538 0 M V30 9 C 2.135290 0.154686 -0.358683 0 VAL=3 M V30 10 C 3.154785 -0.723776 0.002640 0 VAL=3 M V30 11 C 4.424901 -0.225448 0.263505 0 VAL=3 M V30 12 C 4.693999 1.118301 0.216445 0 VAL=3 M V30 13 C 3.658092 2.001659 -0.104331 0 VAL=3 M V30 14 O 3.936369 3.352152 -0.201753 0 M V30 15 C 2.395396 1.511605 -0.427867 0 VAL=3 M V30 16 C -0.121883 -0.082262 0.578865 0 M V30 17 H -3.168872 0.733407 -1.226075 0 M V30 18 H -4.908972 1.085457 -0.887846 0 M V30 19 H -3.637000 1.983944 -0.075621 0 M V30 20 H -4.586858 0.195953 1.444553 0 M V30 21 H -4.219667 -1.060221 0.272080 0 M V30 22 H -2.408488 -0.916496 2.115744 0 M V30 23 H -2.227902 0.810470 1.751943 0 M V30 24 H -2.584076 -2.127764 -0.305075 0 M V30 25 H -1.128523 -2.512294 0.747938 0 M V30 26 H -0.600987 -3.203313 -1.509795 0 M V30 27 H -1.058944 -1.552719 -2.150431 0 M V30 28 H 0.344809 0.321311 -1.497767 0 M V30 29 H 2.958394 -1.796190 0.084186 0 M V30 30 H 5.212074 -0.931956 0.540220 0 M V30 31 H 5.677871 1.540795 0.362073 0 M V30 32 H 3.103400 3.845905 -0.415595 0 M V30 33 H 1.586479 2.205424 -0.707304 0 M V30 34 H -0.104892 0.956210 0.896697 0 M V30 35 H 0.268651 -0.719833 1.364950 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-712.073738

-50.323048

eea6726dfb7e2a16f26d816b6f7ca25ec32cec8ae397fbc90dae61fef1f13071

[H].[H].[H].[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C)C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -3.875 0.938 -0.421 C -3.949 0.025 0.785 C -2.515 -0.347 1.369 N -1.483 -0.567 0.288 C -1.453 -1.972 -0.186 C -0.649 -2.044 -1.435 O 0.677 -1.569 -1.148 C 0.677 -0.177 -0.623 C 2.120 0.204 -0.315 C 3.096 -0.683 0.160 C 4.297 -0.190 0.503 C 4.742 1.128 0.271 C 3.738 2.014 -0.187 O 4.101 3.305 -0.461 C 2.412 1.535 -0.432 C -0.179 -0.148 0.684 H -3.428 0.289 -1.323 H -4.967 1.296 -0.732 H -3.198 1.968 -0.273 H -4.576 0.450 1.616 H -4.545 -0.876 0.515 H -2.634 -1.274 1.992 H -2.098 0.483 1.955 H -2.473 -2.315 -0.449 H -1.123 -2.669 0.566 H -0.535 -3.048 -1.796 H -1.067 -1.356 -2.208 H 0.329 0.571 -1.391 H 2.868 -1.767 0.307 H 4.964 -0.962 0.971 H 5.729 1.511 0.374 H 3.332 3.855 -0.771 H 1.581 2.259 -0.677 H -0.125 0.938 1.018 H 0.200 -0.824 1.486[\XYZ]

[V2000] ChemNLP 3D 35 33 0 0 0 0 0 0 0 0999 V2000 -3.8753 0.9379 -0.4211 C 0 0 0 0 0 1 0 0 0 0 0 0 -3.9490 0.0254 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -0.3471 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.5674 0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -1.9718 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -2.0435 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -1.5694 -1.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -0.1775 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 0.2044 -0.3154 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0959 -0.6830 0.1599 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2971 -0.1900 0.5028 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7420 1.1280 0.2710 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7375 2.0140 -0.1865 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1015 3.3055 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 1.5354 -0.4316 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1789 -0.1484 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 0.2893 -1.3227 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.9671 1.2961 -0.7316 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.1977 1.9682 -0.2732 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.5758 0.4505 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -0.8758 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -1.2735 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 0.4833 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 -2.3149 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -2.6691 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -3.0483 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 -1.3558 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 0.5713 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.7672 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -0.9619 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 1.5105 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 3.8549 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 2.2594 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 0.9376 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -0.8237 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 33 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.875306 0.937920 -0.421113 0 VAL=1 M V30 2 C -3.948989 0.025441 0.784872 0 M V30 3 C -2.514984 -0.347120 1.368780 0 M V30 4 N -1.482771 -0.567420 0.287835 0 M V30 5 C -1.453378 -1.971849 -0.185799 0 M V30 6 C -0.648685 -2.043506 -1.435178 0 M V30 7 O 0.676689 -1.569373 -1.148122 0 M V30 8 C 0.676766 -0.177451 -0.622659 0 M V30 9 C 2.120270 0.204387 -0.315362 0 VAL=3 M V30 10 C 3.095914 -0.683039 0.159901 0 VAL=3 M V30 11 C 4.297118 -0.189997 0.502788 0 VAL=3 M V30 12 C 4.742038 1.127984 0.271001 0 VAL=3 M V30 13 C 3.737501 2.014003 -0.186532 0 VAL=3 M V30 14 O 4.101483 3.305500 -0.461388 0 M V30 15 C 2.412111 1.535399 -0.431582 0 VAL=3 M V30 16 C -0.178925 -0.148386 0.683857 0 M V30 17 H -3.427885 0.289326 -1.322673 0 VAL=-1 M V30 18 H -4.967086 1.296064 -0.731624 0 VAL=-1 M V30 19 H -3.197697 1.968167 -0.273197 0 VAL=-1 M V30 20 H -4.575753 0.450483 1.616024 0 M V30 21 H -4.545338 -0.875850 0.515225 0 M V30 22 H -2.634336 -1.273506 1.991999 0 M V30 23 H -2.097866 0.483271 1.954817 0 M V30 24 H -2.472754 -2.314854 -0.449496 0 M V30 25 H -1.122598 -2.669111 0.566286 0 M V30 26 H -0.535009 -3.048270 -1.796123 0 M V30 27 H -1.067066 -1.355799 -2.208083 0 M V30 28 H 0.328845 0.571253 -1.391153 0 M V30 29 H 2.867949 -1.767194 0.306868 0 M V30 30 H 4.964257 -0.961870 0.970562 0 M V30 31 H 5.729222 1.510520 0.374057 0 M V30 32 H 3.331841 3.854948 -0.771476 0 M V30 33 H 1.581436 2.259441 -0.676869 0 M V30 34 H -0.124740 0.937621 1.017627 0 M V30 35 H 0.200316 -0.823708 1.485769 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 2 21 M V30 5 1 3 4 M V30 6 1 3 22 M V30 7 1 3 23 M V30 8 1 4 5 M V30 9 1 4 16 M V30 10 1 5 6 M V30 11 1 5 24 M V30 12 1 5 25 M V30 13 1 6 7 M V30 14 1 6 26 M V30 15 1 6 27 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 16 M V30 19 1 8 28 M V30 20 1 9 10 M V30 21 1 9 15 M V30 22 1 10 11 M V30 23 1 10 29 M V30 24 1 11 12 M V30 25 1 11 30 M V30 26 1 12 13 M V30 27 1 12 31 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 14 32 M V30 31 1 15 33 M V30 32 1 16 34 M V30 33 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-712.022309

-50.275674

a9b711af7ab1cf957c3529348042dcc42cd8374ca36d7be9e86d5b9ab07c4cbf

[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.488 0.470 -0.241 C -3.875 -0.325 1.051 C -2.353 -0.060 1.330 N -1.497 -0.330 0.153 C -1.469 -1.779 -0.101 C -0.715 -1.931 -1.464 O 0.634 -1.453 -1.319 C 0.794 -0.131 -0.877 C 2.216 0.204 -0.465 C 2.986 -0.744 0.242 C 4.270 -0.266 0.771 C 4.656 1.052 0.675 C 3.851 1.932 -0.178 O 4.260 3.225 -0.440 C 2.622 1.518 -0.705 C -0.096 0.097 0.372 H -3.982 0.234 -1.240 H -5.597 0.237 -0.334 H -4.259 1.552 0.006 H -4.422 0.001 1.934 H -4.059 -1.376 0.830 H -2.072 -0.811 2.123 H -2.232 0.930 1.742 H -2.507 -2.132 -0.260 H -1.083 -2.408 0.737 H -0.678 -2.991 -1.693 H -1.293 -1.465 -2.243 H 0.548 0.619 -1.665 H 2.654 -1.739 0.292 H 4.880 -0.982 1.430 H 5.596 1.368 1.253 H 3.566 3.666 -0.967 H 1.965 2.192 -1.227 H -0.028 1.177 0.650 H 0.337 -0.510 1.227[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.4880 0.4702 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 -0.3251 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 -0.0601 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -0.3295 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -1.7790 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.9307 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 -1.4526 -1.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.1306 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 0.2041 -0.4651 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9862 -0.7437 0.2422 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2703 -0.2655 0.7713 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6558 1.0524 0.6749 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8505 1.9322 -0.1782 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2597 3.2249 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 1.5179 -0.7047 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0965 0.0974 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 0.2343 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5967 0.2371 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 1.5519 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 0.0009 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 -1.3762 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -0.8110 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 0.9303 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -2.1319 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -2.4083 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -2.9912 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -1.4652 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 0.6185 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -1.7392 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.9823 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 1.3681 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 3.6657 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 2.1924 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 1.1775 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 -0.5099 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.488003 0.470184 -0.240971 0 M V30 2 C -3.875287 -0.325056 1.051352 0 M V30 3 C -2.353378 -0.060146 1.329644 0 M V30 4 N -1.496635 -0.329518 0.153203 0 M V30 5 C -1.469006 -1.778959 -0.101289 0 M V30 6 C -0.714737 -1.930678 -1.463577 0 M V30 7 O 0.634258 -1.452648 -1.319217 0 M V30 8 C 0.794156 -0.130552 -0.876616 0 M V30 9 C 2.216478 0.204128 -0.465116 0 VAL=3 M V30 10 C 2.986155 -0.743658 0.242166 0 VAL=3 M V30 11 C 4.270334 -0.265541 0.771299 0 VAL=3 M V30 12 C 4.655820 1.052447 0.674868 0 VAL=3 M V30 13 C 3.850522 1.932185 -0.178216 0 VAL=3 M V30 14 O 4.259655 3.224910 -0.440335 0 M V30 15 C 2.622356 1.517869 -0.704651 0 VAL=3 M V30 16 C -0.096491 0.097359 0.371874 0 M V30 17 H -3.981824 0.234298 -1.239644 0 M V30 18 H -5.596721 0.237055 -0.334322 0 M V30 19 H -4.258983 1.551919 0.006446 0 M V30 20 H -4.421517 0.000860 1.934234 0 M V30 21 H -4.058514 -1.376183 0.830326 0 M V30 22 H -2.071704 -0.811014 2.123435 0 M V30 23 H -2.231796 0.930263 1.741849 0 M V30 24 H -2.506564 -2.131901 -0.260023 0 M V30 25 H -1.082957 -2.408324 0.736824 0 M V30 26 H -0.677740 -2.991218 -1.693440 0 M V30 27 H -1.292755 -1.465221 -2.242827 0 M V30 28 H 0.548158 0.618539 -1.664592 0 M V30 29 H 2.654432 -1.739181 0.292246 0 M V30 30 H 4.879572 -0.982307 1.430326 0 M V30 31 H 5.595847 1.368061 1.252822 0 M V30 32 H 3.566366 3.665665 -0.966888 0 M V30 33 H 1.964560 2.192377 -1.226882 0 M V30 34 H -0.028146 1.177465 0.650478 0 M V30 35 H 0.336575 -0.509901 1.227256 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-712.031639

-50.28475

6bcf1c7cfe88ea577966723feda45043c535ea9587a26b36fe6accb237e88db5

[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.631 0.421 0.519 C -3.284 -0.222 0.190 C -2.132 0.719 0.582 N -0.782 0.219 0.314 C -0.441 -1.027 1.020 C -0.376 -2.221 0.068 O 0.586 -2.019 -0.955 C 0.800 -0.672 -1.338 C 2.008 -0.064 -0.634 C 2.823 -0.843 0.185 C 3.930 -0.283 0.806 C 4.246 1.054 0.617 C 3.442 1.829 -0.215 O 3.712 3.142 -0.447 C 2.330 1.272 -0.843 C -0.479 0.143 -1.123 H -5.446 -0.249 0.241 H -4.752 1.357 -0.027 H -4.705 0.631 1.587 H -3.246 -0.445 -0.880 H -3.196 -1.169 0.733 H -2.237 1.667 0.042 H -2.191 0.937 1.654 H -1.173 -1.218 1.809 H 0.538 -0.891 1.494 H -0.072 -3.118 0.622 H -1.365 -2.411 -0.379 H 1.015 -0.693 -2.419 H 2.598 -1.892 0.330 H 4.557 -0.897 1.444 H 5.109 1.497 1.102 H 4.500 3.425 0.037 H 1.734 1.903 -1.491 H -1.290 -0.329 -1.694 H -0.349 1.163 -1.498[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.6312 0.4205 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -0.2224 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 0.7195 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 0.2188 0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -1.0268 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -2.2211 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 -2.0187 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -0.6717 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.0641 -0.6345 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8233 -0.8428 0.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9302 -0.2835 0.8062 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2457 1.0543 0.6171 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4417 1.8286 -0.2153 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7123 3.1419 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 1.2723 -0.8426 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4789 0.1435 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 -0.2489 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 1.3575 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 0.6309 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -0.4454 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -1.1686 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 1.6667 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 0.9371 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -1.2178 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -0.8914 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -3.1182 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -2.4107 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 -0.6928 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -1.8922 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.8969 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 1.4968 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 3.4247 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 1.9031 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 -0.3288 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 1.1625 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.631240 0.420536 0.518832 0 M V30 2 C -3.284193 -0.222373 0.190361 0 M V30 3 C -2.131610 0.719464 0.581828 0 M V30 4 N -0.781781 0.218761 0.313802 0 M V30 5 C -0.441313 -1.026788 1.019818 0 M V30 6 C -0.375752 -2.221072 0.068491 0 M V30 7 O 0.586078 -2.018661 -0.954740 0 M V30 8 C 0.800369 -0.671656 -1.337533 0 M V30 9 C 2.008415 -0.064081 -0.634454 0 VAL=3 M V30 10 C 2.823293 -0.842815 0.185004 0 VAL=3 M V30 11 C 3.930206 -0.283498 0.806175 0 VAL=3 M V30 12 C 4.245695 1.054305 0.617110 0 VAL=3 M V30 13 C 3.441687 1.828635 -0.215314 0 VAL=3 M V30 14 O 3.712311 3.141929 -0.446573 0 M V30 15 C 2.330188 1.272333 -0.842554 0 VAL=3 M V30 16 C -0.478868 0.143493 -1.122871 0 M V30 17 H -5.445788 -0.248874 0.240789 0 M V30 18 H -4.751759 1.357466 -0.026983 0 M V30 19 H -4.705403 0.630931 1.586823 0 M V30 20 H -3.245711 -0.445371 -0.879865 0 M V30 21 H -3.196490 -1.168606 0.732581 0 M V30 22 H -2.236857 1.666717 0.041891 0 M V30 23 H -2.191235 0.937101 1.653899 0 M V30 24 H -1.173168 -1.217837 1.809132 0 M V30 25 H 0.537988 -0.891403 1.493983 0 M V30 26 H -0.071522 -3.118203 0.621720 0 M V30 27 H -1.364937 -2.410735 -0.378797 0 M V30 28 H 1.015487 -0.692787 -2.418882 0 M V30 29 H 2.597591 -1.892210 0.329714 0 M V30 30 H 4.556906 -0.896933 1.444408 0 M V30 31 H 5.109291 1.496839 1.101716 0 M V30 32 H 4.499947 3.424701 0.036733 0 M V30 33 H 1.733739 1.903076 -1.491057 0 M V30 34 H -1.290430 -0.328831 -1.693839 0 M V30 35 H -0.348768 1.162539 -1.498308 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-712.069174

-50.329076

33ae68650344ba3d4e3344c5e81a786f1a45714f0d79b31883ab3abc5a081a41

[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.327 -0.012 1.270 C -3.498 0.231 0.014 C -2.173 1.071 0.324 N -0.863 0.314 0.074 C -0.632 -0.943 0.868 C -0.258 -2.180 0.004 O 0.720 -2.125 -0.967 C 0.851 -0.795 -1.540 C 2.143 -0.240 -0.733 C 2.826 -0.839 0.275 C 3.761 -0.203 1.158 C 4.179 1.076 0.810 C 3.436 1.750 -0.219 O 3.729 3.136 -0.474 C 2.391 1.162 -0.849 C -0.537 0.081 -1.364 H -5.025 -0.788 0.999 H -4.900 0.864 1.439 H -3.768 -0.341 2.218 H -4.061 0.751 -0.729 H -3.143 -0.759 -0.277 H -2.093 1.990 -0.187 H -2.145 1.068 1.381 H -1.480 -1.256 1.469 H 0.137 -0.685 1.616 H 0.055 -2.930 0.737 H -1.191 -2.479 -0.422 H 1.139 -0.957 -2.584 H 2.762 -1.930 0.427 H 4.164 -0.631 2.080 H 4.857 1.741 1.418 H 4.299 3.375 0.268 H 1.981 1.757 -1.628 H -1.297 -0.656 -1.806 H -0.621 0.985 -1.935[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.3269 -0.0122 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 0.2309 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 1.0707 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 0.3137 0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -0.9428 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -2.1804 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -2.1249 -0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 -0.7953 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -0.2398 -0.7334 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8258 -0.8395 0.2749 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7605 -0.2033 1.1579 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1786 1.0761 0.8098 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4359 1.7504 -0.2186 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7294 3.1358 -0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 1.1619 -0.8492 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5366 0.0813 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 -0.7884 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 0.8638 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -0.3408 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 0.7507 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -0.7593 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 1.9902 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 1.0675 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 -1.2562 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 -0.6847 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 -2.9296 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -2.4789 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -0.9573 -2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -1.9298 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 -0.6305 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 1.7413 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 3.3747 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 1.7569 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -0.6565 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 0.9848 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.326872 -0.012234 1.270269 0 M V30 2 C -3.498354 0.230941 0.014400 0 M V30 3 C -2.172685 1.070706 0.324018 0 M V30 4 N -0.863435 0.313670 0.074181 0 M V30 5 C -0.632258 -0.942765 0.868203 0 M V30 6 C -0.257732 -2.180354 0.004028 0 M V30 7 O 0.719617 -2.124897 -0.966805 0 M V30 8 C 0.851345 -0.795330 -1.539958 0 M V30 9 C 2.143131 -0.239811 -0.733434 0 VAL=3 M V30 10 C 2.825819 -0.839476 0.274861 0 VAL=3 M V30 11 C 3.760533 -0.203330 1.157862 0 VAL=3 M V30 12 C 4.178552 1.076075 0.809808 0 VAL=3 M V30 13 C 3.435932 1.750387 -0.218644 0 VAL=3 M V30 14 O 3.729429 3.135808 -0.474413 0 M V30 15 C 2.390642 1.161925 -0.849212 0 VAL=3 M V30 16 C -0.536611 0.081285 -1.363787 0 M V30 17 H -5.025098 -0.788428 0.998559 0 M V30 18 H -4.899782 0.863815 1.438590 0 M V30 19 H -3.767763 -0.340776 2.217615 0 M V30 20 H -4.061247 0.750737 -0.729304 0 M V30 21 H -3.142906 -0.759323 -0.277406 0 M V30 22 H -2.092774 1.990226 -0.187308 0 M V30 23 H -2.144541 1.067513 1.381324 0 M V30 24 H -1.479578 -1.256153 1.469155 0 M V30 25 H 0.136593 -0.684660 1.616256 0 M V30 26 H 0.054528 -2.929625 0.737160 0 M V30 27 H -1.190963 -2.478937 -0.421719 0 M V30 28 H 1.139270 -0.957330 -2.584300 0 M V30 29 H 2.762345 -1.929754 0.427413 0 M V30 30 H 4.163661 -0.630523 2.080047 0 M V30 31 H 4.857090 1.741324 1.417668 0 M V30 32 H 4.299143 3.374688 0.267626 0 M V30 33 H 1.981071 1.756947 -1.628143 0 M V30 34 H -1.297009 -0.656495 -1.805834 0 M V30 35 H -0.621045 0.984828 -1.935209 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-711.979159

-50.247007

be3a6011f735722e77dc549bf42a65e614a951d07ad2a4d20f22b135a09ac1a7

[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.888 0.566 0.291 C -3.498 0.098 -0.228 C -2.508 0.507 0.803 N -1.071 -0.026 0.582 C -0.864 -1.380 1.003 C -0.577 -2.358 -0.166 O 0.680 -1.988 -0.548 C 0.866 -0.654 -0.936 C 2.206 -0.125 -0.485 C 3.212 -0.895 0.114 C 4.409 -0.206 0.497 C 4.542 1.242 0.271 C 3.572 1.943 -0.398 O 3.816 3.293 -0.605 C 2.407 1.214 -0.774 C -0.450 0.208 -0.662 H -5.445 0.779 -0.566 H -4.757 1.494 0.791 H -5.406 -0.124 0.979 H -3.323 0.680 -1.105 H -3.461 -0.982 -0.395 H -2.508 1.587 0.863 H -2.795 0.027 1.769 H -1.561 -1.813 1.668 H 0.033 -1.455 1.691 H -0.501 -3.371 0.256 H -1.158 -2.390 -1.025 H 1.036 -0.728 -2.038 H 3.075 -1.973 0.210 H 5.216 -0.680 1.047 H 5.422 1.731 0.534 H 4.668 3.425 -0.155 H 1.589 1.711 -1.309 H -1.210 -0.107 -1.361 H -0.281 1.316 -0.809[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.8882 0.5663 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 0.0978 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 0.5066 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -0.0263 0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -1.3797 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -2.3576 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -1.9883 -0.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 -0.6536 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 -0.1247 -0.4849 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2117 -0.8950 0.1140 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4089 -0.2058 0.4967 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5415 1.2418 0.2714 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5723 1.9434 -0.3982 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8158 3.2932 -0.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 1.2141 -0.7742 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4497 0.2084 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 0.7793 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 1.4937 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4057 -0.1241 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 0.6802 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -0.9818 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 1.5867 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 0.0273 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 -1.8128 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -1.4546 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -3.3710 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -2.3898 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 -0.7284 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -1.9725 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 -0.6804 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 1.7310 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 3.4249 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 1.7109 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -0.1070 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 1.3163 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.888159 0.566290 0.290777 0 M V30 2 C -3.498443 0.097760 -0.227618 0 M V30 3 C -2.507670 0.506640 0.803425 0 M V30 4 N -1.071175 -0.026273 0.582331 0 M V30 5 C -0.864149 -1.379650 1.003182 0 M V30 6 C -0.577417 -2.357611 -0.165870 0 M V30 7 O 0.680004 -1.988275 -0.548409 0 M V30 8 C 0.866436 -0.653553 -0.936100 0 M V30 9 C 2.206118 -0.124708 -0.484926 0 VAL=3 M V30 10 C 3.211663 -0.894972 0.113957 0 VAL=3 M V30 11 C 4.408892 -0.205786 0.496674 0 VAL=3 M V30 12 C 4.541534 1.241780 0.271397 0 VAL=3 M V30 13 C 3.572251 1.943395 -0.398203 0 VAL=3 M V30 14 O 3.815823 3.293163 -0.604731 0 M V30 15 C 2.407324 1.214080 -0.774165 0 VAL=3 M V30 16 C -0.449683 0.208371 -0.662170 0 M V30 17 H -5.445379 0.779254 -0.566331 0 M V30 18 H -4.757272 1.493675 0.790792 0 M V30 19 H -5.405746 -0.124078 0.978524 0 M V30 20 H -3.323345 0.680240 -1.104805 0 M V30 21 H -3.461270 -0.981777 -0.394670 0 M V30 22 H -2.507891 1.586699 0.863191 0 M V30 23 H -2.795416 0.027262 1.768872 0 M V30 24 H -1.561108 -1.812836 1.667670 0 M V30 25 H 0.033449 -1.454600 1.690732 0 M V30 26 H -0.501282 -3.371048 0.256445 0 M V30 27 H -1.158254 -2.389834 -1.024759 0 M V30 28 H 1.036398 -0.728446 -2.037585 0 M V30 29 H 3.075336 -1.972517 0.210432 0 M V30 30 H 5.215865 -0.680427 1.046677 0 M V30 31 H 5.421911 1.731003 0.534464 0 M V30 32 H 4.667642 3.424927 -0.154501 0 M V30 33 H 1.588685 1.710942 -1.308698 0 M V30 34 H -1.210335 -0.106964 -1.360991 0 M V30 35 H -0.281396 1.316302 -0.808689 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-711.992756

-50.255207

c048d115a01b0702c536132b14993d5ff06c4065ed9203d807c5c7f9d48c6c5d

[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.826 -0.504 0.322 C -3.510 0.133 -0.215 C -2.370 0.822 0.532 N -0.950 0.497 0.334 C -0.311 -0.481 1.234 C -0.262 -1.864 0.488 O 0.273 -1.880 -0.816 C 0.802 -0.658 -1.154 C 2.159 -0.163 -0.707 C 3.119 -1.047 -0.169 C 4.307 -0.513 0.391 C 4.574 0.872 0.451 C 3.506 1.728 -0.042 O 3.510 3.007 -0.376 C 2.364 1.157 -0.547 C -0.464 0.312 -1.025 H -5.392 -0.801 -0.539 H -5.432 0.186 0.853 H -4.495 -1.261 0.996 H -3.777 0.886 -0.845 H -2.946 -0.748 -0.534 H -2.500 1.879 0.300 H -2.594 0.718 1.582 H -0.859 -0.572 2.175 H 0.671 -0.147 1.561 H 0.442 -2.497 1.055 H -1.233 -2.242 0.414 H 0.899 -0.625 -2.282 H 2.869 -2.127 -0.218 H 4.953 -1.336 0.761 H 5.513 1.223 0.873 H 4.133 3.395 0.254 H 1.641 1.927 -0.847 H -1.189 -0.125 -1.736 H -0.286 1.331 -1.432[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.8257 -0.5036 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 0.1335 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 0.8216 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 0.4971 0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -0.4813 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -1.8642 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -1.8801 -0.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 -0.6584 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -0.1630 -0.7067 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1187 -1.0469 -0.1686 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3067 -0.5131 0.3909 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5743 0.8717 0.4509 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5061 1.7284 -0.0421 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5100 3.0075 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 1.1569 -0.5472 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4644 0.3122 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 -0.8006 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 0.1856 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4948 -1.2611 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 0.8859 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 -0.7484 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 1.8785 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 0.7178 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -0.5724 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -0.1466 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -2.4967 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -2.2423 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 -0.6253 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -2.1266 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -1.3364 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 1.2228 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 3.3952 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 1.9265 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -0.1246 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 1.3308 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.825721 -0.503649 0.322356 0 M V30 2 C -3.509864 0.133471 -0.214891 0 M V30 3 C -2.369511 0.821557 0.532109 0 M V30 4 N -0.950145 0.497068 0.333763 0 M V30 5 C -0.311201 -0.481339 1.234250 0 M V30 6 C -0.261976 -1.864174 0.487813 0 M V30 7 O 0.272624 -1.880112 -0.815950 0 M V30 8 C 0.801819 -0.658359 -1.154447 0 M V30 9 C 2.158663 -0.163025 -0.706658 0 VAL=3 M V30 10 C 3.118717 -1.046875 -0.168611 0 VAL=3 M V30 11 C 4.306706 -0.513051 0.390894 0 VAL=3 M V30 12 C 4.574284 0.871688 0.450893 0 VAL=3 M V30 13 C 3.506134 1.728412 -0.042088 0 VAL=3 M V30 14 O 3.510024 3.007464 -0.375940 0 M V30 15 C 2.363739 1.156881 -0.547213 0 VAL=3 M V30 16 C -0.464411 0.312177 -1.025271 0 M V30 17 H -5.391735 -0.800588 -0.539171 0 M V30 18 H -5.431763 0.185629 0.853417 0 M V30 19 H -4.494764 -1.261124 0.996463 0 M V30 20 H -3.776675 0.885915 -0.845163 0 M V30 21 H -2.946200 -0.748386 -0.533850 0 M V30 22 H -2.499663 1.878528 0.299949 0 M V30 23 H -2.594216 0.717837 1.581603 0 M V30 24 H -0.859016 -0.572360 2.174676 0 M V30 25 H 0.670503 -0.146566 1.560897 0 M V30 26 H 0.441911 -2.496671 1.054810 0 M V30 27 H -1.232669 -2.242349 0.413876 0 M V30 28 H 0.899435 -0.625298 -2.281869 0 M V30 29 H 2.869289 -2.126576 -0.218023 0 M V30 30 H 4.953241 -1.336402 0.760696 0 M V30 31 H 5.513413 1.222808 0.872881 0 M V30 32 H 4.132755 3.395218 0.254080 0 M V30 33 H 1.641348 1.926518 -0.846835 0 M V30 34 H -1.189156 -0.124607 -1.736048 0 M V30 35 H -0.285590 1.330777 -1.432416 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 26 M V30 18 1 6 27 M V30 19 1 7 8 M V30 20 1 8 9 M V30 21 1 8 16 M V30 22 1 8 28 M V30 23 1 9 10 M V30 24 1 9 15 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 11 12 M V30 28 1 11 30 M V30 29 1 12 13 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 14 32 M V30 34 1 15 33 M V30 35 1 16 34 M V30 36 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-711.964959

-50.228502

158343f8c091c599428b5eafe931d331a95481f6b52d32b8504c5bfba16ac7f3

[H].[H].[H]OC1C([H])CC([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.446 0.973 0.660 C -3.315 -0.123 0.323 C -1.974 0.594 0.752 N -0.721 -0.047 0.379 C -0.507 -1.445 0.904 C -0.317 -2.475 -0.265 O 0.754 -2.112 -1.135 C 0.860 -0.698 -1.424 C 2.038 -0.044 -0.708 C 2.674 -0.709 0.434 C 3.671 -0.044 1.179 C 4.056 1.211 0.750 C 3.381 1.910 -0.266 O 3.664 3.152 -0.651 C 2.422 1.243 -1.086 C -0.489 0.023 -1.056 H -5.589 0.590 0.616 H -4.316 1.775 -0.175 H -4.356 1.547 1.617 H -3.222 -0.370 -0.716 H -3.472 -1.056 0.904 H -1.911 1.647 0.427 H -1.860 0.672 1.880 H -1.385 -1.856 1.556 H 0.414 -1.409 1.536 H -0.223 -3.492 0.119 H -1.282 -2.538 -0.916 H 0.973 -0.550 -2.500 H 2.308 -1.730 0.698 H 4.175 -0.511 2.144 H 4.753 1.793 1.399 H 4.313 3.600 -0.045 H 2.003 1.751 -1.974 H -1.302 -0.374 -1.687 H -0.556 1.097 -1.289[\XYZ]

[V2000] ChemNLP 3D 35 34 0 0 0 0 0 0 0 0999 V2000 -4.4462 0.9726 0.6598 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3146 -0.1231 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 0.5936 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.0469 0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 -1.4449 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 -2.4752 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -2.1118 -1.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -0.6980 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -0.0435 -0.7077 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6744 -0.7085 0.4340 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6708 -0.0437 1.1787 C 0 0 0 0 0 2 0 0 0 0 0 0 4.0556 1.2109 0.7502 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3807 1.9098 -0.2658 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6638 3.1525 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 1.2428 -1.0856 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4887 0.0229 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 0.5896 0.6165 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.3165 1.7749 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3565 1.5466 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 -0.3699 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4725 -1.0564 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 1.6467 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 0.6721 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -1.8558 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -1.4093 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 -3.4921 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -2.5375 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -0.5497 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -1.7296 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -0.5107 2.1438 H 0 0 0 0 0 15 0 0 0 0 0 0 4.7535 1.7927 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 3.5999 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 1.7512 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -0.3741 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 1.0966 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.446233 0.972619 0.659764 0 VAL=3 M V30 2 C -3.314644 -0.123054 0.323101 0 M V30 3 C -1.974098 0.593561 0.751768 0 M V30 4 N -0.720790 -0.046918 0.379454 0 M V30 5 C -0.506851 -1.444881 0.904149 0 M V30 6 C -0.317227 -2.475179 -0.265331 0 M V30 7 O 0.753986 -2.111778 -1.135168 0 M V30 8 C 0.859999 -0.698037 -1.424432 0 M V30 9 C 2.038055 -0.043515 -0.707699 0 VAL=3 M V30 10 C 2.674440 -0.708506 0.433992 0 VAL=3 M V30 11 C 3.670757 -0.043657 1.178742 0 VAL=2 M V30 12 C 4.055650 1.210918 0.750182 0 VAL=3 M V30 13 C 3.380705 1.909771 -0.265841 0 VAL=3 M V30 14 O 3.663849 3.152490 -0.651386 0 M V30 15 C 2.422222 1.242805 -1.085569 0 VAL=3 M V30 16 C -0.488713 0.022880 -1.055909 0 M V30 17 H -5.589409 0.589602 0.616477 0 VAL=-1 M V30 18 H -4.316475 1.774933 -0.175132 0 M V30 19 H -4.356450 1.546645 1.616770 0 M V30 20 H -3.221639 -0.369916 -0.715842 0 M V30 21 H -3.472452 -1.056363 0.903502 0 M V30 22 H -1.911026 1.646706 0.426593 0 M V30 23 H -1.859726 0.672099 1.880000 0 M V30 24 H -1.385156 -1.855829 1.556355 0 M V30 25 H 0.413886 -1.409327 1.536209 0 M V30 26 H -0.223480 -3.492083 0.118747 0 M V30 27 H -1.282252 -2.537530 -0.915920 0 M V30 28 H 0.972799 -0.549695 -2.499864 0 M V30 29 H 2.308198 -1.729619 0.697537 0 M V30 30 H 4.175385 -0.510725 2.143847 0 VAL=-1 M V30 31 H 4.753458 1.792700 1.398974 0 M V30 32 H 4.313261 3.599886 -0.044524 0 M V30 33 H 2.003272 1.751189 -1.973567 0 M V30 34 H -1.302493 -0.374111 -1.686981 0 M V30 35 H -0.555975 1.096552 -1.288622 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 2 3 M V30 5 1 2 20 M V30 6 1 2 21 M V30 7 1 3 4 M V30 8 1 3 22 M V30 9 1 3 23 M V30 10 1 4 5 M V30 11 1 4 16 M V30 12 1 5 6 M V30 13 1 5 24 M V30 14 1 5 25 M V30 15 1 6 7 M V30 16 1 6 26 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 8 28 M V30 22 1 9 10 M V30 23 1 9 15 M V30 24 1 10 11 M V30 25 1 10 29 M V30 26 1 11 12 M V30 27 1 12 13 M V30 28 1 12 31 M V30 29 1 13 14 M V30 30 1 13 15 M V30 31 1 14 32 M V30 32 1 15 33 M V30 33 1 16 34 M V30 34 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-712.005483

-50.268716

8adfd48f447534bf1b7fd541d4886f3688aa79bebe61bb415cd91f7aadf4fd3b

[H].[H].[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])([H])C([H])([H])N(C([H])([H])CC([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.725 -0.011 0.332 C -3.247 -0.482 0.272 C -2.255 0.825 0.376 N -0.827 0.431 0.299 C -0.253 -0.606 1.099 C -0.233 -1.994 0.384 O 0.447 -1.914 -0.915 C 0.722 -0.621 -1.343 C 1.925 -0.008 -0.672 C 2.744 -0.888 0.029 C 3.948 -0.481 0.596 C 4.400 0.812 0.518 C 3.486 1.762 -0.103 O 3.802 3.061 -0.265 C 2.308 1.332 -0.779 C -0.518 0.263 -1.141 H -5.473 -0.755 -0.052 H -4.806 0.932 -0.184 H -4.985 0.218 1.407 H -3.059 -1.116 -0.722 H -2.993 -1.209 1.189 H -2.593 1.620 -0.388 H -2.379 1.362 1.329 H -0.898 -0.781 2.007 H 0.730 -0.397 1.469 H 0.290 -2.746 1.034 H -1.222 -2.456 0.112 H 0.965 -0.695 -2.431 H 2.411 -1.935 0.175 H 4.640 -1.192 1.102 H 5.425 1.142 0.918 H 4.695 3.178 0.105 H 1.697 2.186 -1.229 H -1.322 -0.235 -1.658 H -0.456 1.256 -1.587[\XYZ]

[V2000] ChemNLP 3D 35 34 0 0 0 0 0 0 0 0999 V2000 -4.7250 -0.0109 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -0.4822 0.2715 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.2552 0.8251 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 0.4307 0.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -0.6064 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 -1.9935 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -1.9136 -0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.6214 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -0.0076 -0.6725 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7436 -0.8880 0.0287 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9483 -0.4811 0.5964 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3999 0.8116 0.5181 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4858 1.7617 -0.1028 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8017 3.0609 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 1.3325 -0.7788 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5179 0.2625 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 -0.7549 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.9323 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 0.2177 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0588 -1.1164 -0.7216 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.9933 -1.2087 1.1888 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.5928 1.6199 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 1.3616 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 -0.7811 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 -0.3967 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 -2.7457 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 -2.4562 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -0.6948 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -1.9348 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.1919 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 1.1415 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 3.1782 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 2.1860 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 -0.2348 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 1.2557 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.725012 -0.010895 0.332112 0 M V30 2 C -3.247496 -0.482242 0.271501 0 VAL=2 M V30 3 C -2.255158 0.825111 0.375688 0 M V30 4 N -0.826853 0.430684 0.299072 0 M V30 5 C -0.252762 -0.606444 1.098884 0 M V30 6 C -0.232699 -1.993537 0.383995 0 M V30 7 O 0.447187 -1.913641 -0.914970 0 M V30 8 C 0.721904 -0.621358 -1.342915 0 M V30 9 C 1.925343 -0.007581 -0.672452 0 VAL=3 M V30 10 C 2.743588 -0.887979 0.028688 0 VAL=3 M V30 11 C 3.948324 -0.481145 0.596377 0 VAL=3 M V30 12 C 4.399945 0.811564 0.518058 0 VAL=3 M V30 13 C 3.485774 1.761675 -0.102756 0 VAL=3 M V30 14 O 3.801657 3.060872 -0.265477 0 M V30 15 C 2.307812 1.332465 -0.778784 0 VAL=3 M V30 16 C -0.517859 0.262513 -1.141291 0 M V30 17 H -5.472809 -0.754942 -0.051873 0 M V30 18 H -4.805856 0.932325 -0.184108 0 M V30 19 H -4.984780 0.217698 1.407201 0 M V30 20 H -3.058814 -1.116353 -0.721582 0 VAL=-1 M V30 21 H -2.993324 -1.208702 1.188752 0 VAL=-1 M V30 22 H -2.592793 1.619879 -0.388279 0 M V30 23 H -2.379194 1.361612 1.329402 0 M V30 24 H -0.897642 -0.781093 2.007157 0 M V30 25 H 0.730313 -0.396677 1.468782 0 M V30 26 H 0.289963 -2.745685 1.034073 0 M V30 27 H -1.221527 -2.456189 0.111858 0 M V30 28 H 0.965150 -0.694757 -2.430507 0 M V30 29 H 2.411317 -1.934779 0.174507 0 M V30 30 H 4.640222 -1.191851 1.101654 0 M V30 31 H 5.424858 1.141529 0.917722 0 M V30 32 H 4.694839 3.178158 0.104844 0 M V30 33 H 1.697496 2.185955 -1.228696 0 M V30 34 H -1.322124 -0.234750 -1.658048 0 M V30 35 H -0.456096 1.255740 -1.587396 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 22 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 16 M V30 11 1 5 6 M V30 12 1 5 24 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 26 M V30 16 1 6 27 M V30 17 1 7 8 M V30 18 1 8 9 M V30 19 1 8 16 M V30 20 1 8 28 M V30 21 1 9 10 M V30 22 1 9 15 M V30 23 1 10 11 M V30 24 1 10 29 M V30 25 1 11 12 M V30 26 1 11 30 M V30 27 1 12 13 M V30 28 1 12 31 M V30 29 1 13 14 M V30 30 1 13 15 M V30 31 1 14 32 M V30 32 1 15 33 M V30 33 1 16 34 M V30 34 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-712.008462

-50.273091

9f880bb54cb52c7311a12e712621bb4c6ba5a7348d6d5898a315f22dddde4615

[H].[H]OC1C([H])C([H])C([H])C(C2([H])OC([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])C1[H]

[XYZ] 35 H19 C13 N1 O2 C -4.510 0.470 0.526 C -3.144 -0.009 0.023 C -2.015 0.909 0.466 N -0.672 0.398 0.206 C -0.352 -0.787 1.053 C -0.359 -2.156 0.275 O 0.501 -2.151 -0.891 C 0.833 -0.842 -1.341 C 2.001 -0.193 -0.627 C 3.093 -1.019 -0.074 C 4.183 -0.371 0.516 C 4.249 1.047 0.577 C 3.208 1.807 -0.053 O 3.204 3.172 -0.125 C 2.104 1.195 -0.687 C -0.451 -0.044 -1.194 H -5.289 -0.339 0.325 H -4.862 1.356 -0.012 H -4.619 0.652 1.608 H -3.201 -0.150 -1.035 H -2.945 -0.996 0.466 H -2.205 1.872 -0.008 H -2.115 0.949 1.622 H -1.130 -0.887 1.845 H 0.598 -0.558 1.524 H -0.022 -2.911 1.121 H -1.371 -2.397 -0.058 H 1.129 -0.914 -2.377 H 2.889 -2.118 -0.077 H 4.924 -0.992 1.055 H 5.129 1.524 1.097 H 4.071 3.391 0.236 H 1.362 1.825 -1.248 H -1.214 -0.639 -1.694 H -0.376 0.905 -1.828[\XYZ]

[V2000] ChemNLP 3D 35 35 0 0 0 0 0 0 0 0999 V2000 -4.5097 0.4696 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -0.0085 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 0.9090 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 0.3977 0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -0.7873 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.1562 0.2745 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5012 -2.1505 -0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -0.8423 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -0.1927 -0.6274 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0929 -1.0191 -0.0736 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1828 -0.3707 0.5156 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2486 1.0472 0.5775 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2075 1.8068 -0.0535 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2038 3.1721 -0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 1.1954 -0.6870 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4511 -0.0435 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 -0.3387 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 1.3563 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 0.6522 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 -0.1504 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -0.9956 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 1.8719 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 0.9487 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -0.8870 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -0.5575 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -2.9113 1.1214 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.3709 -2.3969 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -0.9140 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -2.1180 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -0.9923 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 1.5239 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 3.3914 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 1.8249 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 -0.6391 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 0.9047 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 24 1 0 5 25 1 0 6 7 1 0 6 27 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 28 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 15 1 0 14 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 35 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.509657 0.469640 0.526411 0 M V30 2 C -3.144103 -0.008548 0.023117 0 M V30 3 C -2.015110 0.908959 0.465846 0 M V30 4 N -0.672365 0.397730 0.205886 0 M V30 5 C -0.352157 -0.787278 1.052611 0 M V30 6 C -0.358504 -2.156187 0.274510 0 VAL=3 M V30 7 O 0.501169 -2.150511 -0.890837 0 M V30 8 C 0.832904 -0.842324 -1.341309 0 M V30 9 C 2.001456 -0.192694 -0.627357 0 VAL=3 M V30 10 C 3.092853 -1.019132 -0.073576 0 VAL=3 M V30 11 C 4.182752 -0.370661 0.515581 0 VAL=3 M V30 12 C 4.248622 1.047184 0.577498 0 VAL=3 M V30 13 C 3.207533 1.806788 -0.053464 0 VAL=3 M V30 14 O 3.203751 3.172090 -0.125064 0 M V30 15 C 2.103586 1.195361 -0.687046 0 VAL=3 M V30 16 C -0.451068 -0.043525 -1.193551 0 M V30 17 H -5.289169 -0.338700 0.324991 0 M V30 18 H -4.862345 1.356293 -0.011714 0 M V30 19 H -4.619030 0.652159 1.607856 0 M V30 20 H -3.201118 -0.150430 -1.034519 0 M V30 21 H -2.945263 -0.995598 0.465973 0 M V30 22 H -2.205161 1.871917 -0.007925 0 M V30 23 H -2.115198 0.948708 1.621783 0 M V30 24 H -1.129687 -0.887033 1.845137 0 M V30 25 H 0.598445 -0.557541 1.524209 0 M V30 26 H -0.021820 -2.911262 1.121398 0 VAL=-1 M V30 27 H -1.370869 -2.396930 -0.058483 0 M V30 28 H 1.129065 -0.914014 -2.376602 0 M V30 29 H 2.889318 -2.118040 -0.076640 0 M V30 30 H 4.923823 -0.992274 1.055246 0 M V30 31 H 5.129012 1.523919 1.096560 0 M V30 32 H 4.070865 3.391445 0.236123 0 M V30 33 H 1.361973 1.824936 -1.248059 0 M V30 34 H -1.214284 -0.639064 -1.693888 0 M V30 35 H -0.376011 0.904747 -1.827983 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 1 18 M V30 4 1 1 19 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 2 21 M V30 8 1 3 4 M V30 9 1 3 22 M V30 10 1 3 23 M V30 11 1 4 5 M V30 12 1 4 16 M V30 13 1 5 6 M V30 14 1 5 24 M V30 15 1 5 25 M V30 16 1 6 7 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 8 28 M V30 22 1 9 10 M V30 23 1 9 15 M V30 24 1 10 11 M V30 25 1 10 29 M V30 26 1 11 12 M V30 27 1 11 30 M V30 28 1 12 13 M V30 29 1 12 31 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 14 32 M V30 33 1 15 33 M V30 34 1 16 34 M V30 35 1 16 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0

-712.019374

-50.282832

9d0ebfeef5ceec04df0ce42860eb3d413618c45ff9a600ee597ac8312c725770

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.719 -1.742 0.864 P -2.332 -1.511 0.237 O -1.153 -1.820 1.172 O -2.173 -2.109 -1.174 C -2.209 0.415 -0.129 C -0.746 0.839 -0.053 C 0.130 0.064 -1.084 C 1.523 -0.148 -0.607 C 1.757 -0.973 0.504 C 3.042 -1.187 0.963 C 4.139 -0.583 0.333 C 3.917 0.236 -0.766 I 5.611 1.130 -1.774 C 2.627 0.451 -1.232 P -3.253 1.677 0.798 O -2.544 2.204 2.029 O -3.741 2.730 -0.182 O -4.565 0.752 1.245 H -2.531 0.507 -1.174 H -0.613 1.911 -0.252 H -0.365 0.644 0.954 H -0.343 -0.916 -1.221 H 0.127 0.586 -2.048 H 0.897 -1.443 0.982 H 3.222 -1.833 1.819 H 5.148 -0.756 0.700 H 2.473 1.087 -2.100 H -4.325 -0.213 1.195[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.7190 -1.7419 0.8636 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3322 -1.5112 0.2367 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 -1.8202 1.1724 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1735 -2.1088 -1.1742 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2095 0.4151 -0.1289 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7457 0.8387 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 0.0637 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -0.1482 -0.6068 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7573 -0.9728 0.5039 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0420 -1.1867 0.9625 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1388 -0.5835 0.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9168 0.2360 -0.7665 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6109 1.1295 -1.7741 I 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 0.4514 -1.2323 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2528 1.6772 0.7985 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 2.2041 2.0293 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7414 2.7298 -0.1819 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5652 0.7517 1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5313 0.5066 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 1.9115 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 0.6441 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 -0.9155 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 0.5862 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -1.4427 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -1.8327 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 -0.7558 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 1.0869 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3248 -0.2125 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.718953 -1.741930 0.863615 0 VAL=1 M V30 2 P -2.332171 -1.511212 0.236690 0 M V30 3 O -1.152709 -1.820170 1.172355 0 VAL=1 M V30 4 O -2.173498 -2.108829 -1.174211 0 VAL=1 M V30 5 C -2.209486 0.415149 -0.128874 0 VAL=2 M V30 6 C -0.745719 0.838727 -0.053049 0 M V30 7 C 0.129553 0.063665 -1.083743 0 M V30 8 C 1.523334 -0.148170 -0.606814 0 VAL=3 M V30 9 C 1.757296 -0.972779 0.503886 0 VAL=3 M V30 10 C 3.041975 -1.186727 0.962528 0 VAL=3 M V30 11 C 4.138818 -0.583495 0.333471 0 VAL=3 M V30 12 C 3.916803 0.236036 -0.766451 0 VAL=3 M V30 13 I 5.610861 1.129507 -1.774144 0 M V30 14 C 2.627491 0.451423 -1.232297 0 VAL=3 M V30 15 P -3.252849 1.677175 0.798493 0 M V30 16 O -2.544207 2.204075 2.029257 0 VAL=1 M V30 17 O -3.741433 2.729842 -0.181871 0 VAL=1 M V30 18 O -4.565243 0.751724 1.245235 0 M V30 19 H -2.531260 0.506650 -1.173572 0 M V30 20 H -0.613033 1.911482 -0.252196 0 M V30 21 H -0.364737 0.644122 0.953985 0 M V30 22 H -0.343016 -0.915535 -1.220591 0 M V30 23 H 0.127357 0.586162 -2.048442 0 M V30 24 H 0.896660 -1.442733 0.982431 0 M V30 25 H 3.222082 -1.832725 1.819301 0 M V30 26 H 5.148068 -0.755840 0.699521 0 M V30 27 H 2.472852 1.086916 -2.099619 0 M V30 28 H -4.324836 -0.212511 1.195107 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.997766

-62.627829

d68e5272761e642226ea63cb3b0284b9858877670ede86c1973ddb1792026b5b

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.544 -1.779 1.311 P -2.473 -1.683 0.224 O -1.091 -2.182 0.530 O -3.015 -2.056 -1.144 C -2.282 0.407 -0.016 C -0.763 1.008 0.206 C 0.235 0.586 -0.870 C 1.611 0.149 -0.395 C 1.869 -0.856 0.500 C 3.131 -1.377 0.623 C 4.268 -0.700 0.131 C 4.123 0.360 -0.695 I 5.787 1.085 -1.765 C 2.791 0.775 -0.936 P -3.512 1.672 0.700 O -2.653 2.757 1.319 O -4.548 2.293 -0.241 O -4.320 0.633 1.775 H -2.327 0.572 -1.079 H -0.730 2.092 0.206 H -0.500 0.575 1.162 H -0.291 -0.057 -1.556 H 0.296 1.462 -1.399 H 1.024 -1.400 0.857 H 3.403 -2.154 1.371 H 5.259 -1.057 0.443 H 2.534 1.744 -1.507 H -4.161 -0.307 1.635[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.5439 -1.7785 1.3109 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4728 -1.6831 0.2240 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -2.1823 0.5298 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0153 -2.0560 -1.1439 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2825 0.4071 -0.0161 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7633 1.0085 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 0.5862 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 0.1485 -0.3951 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8685 -0.8565 0.4996 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1307 -1.3769 0.6229 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2678 -0.7003 0.1312 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1234 0.3600 -0.6948 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7868 1.0847 -1.7647 I 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 0.7747 -0.9356 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5118 1.6715 0.6997 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 2.7567 1.3190 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5484 2.2929 -0.2406 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3205 0.6329 1.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 0.5722 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 2.0922 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.5752 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -0.0571 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 1.4624 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.3999 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 -2.1536 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 -1.0575 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 1.7445 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -0.3066 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.543868 -1.778524 1.310891 0 VAL=1 M V30 2 P -2.472761 -1.683117 0.224024 0 M V30 3 O -1.090837 -2.182269 0.529810 0 VAL=1 M V30 4 O -3.015267 -2.056026 -1.143896 0 VAL=1 M V30 5 C -2.282465 0.407080 -0.016116 0 VAL=2 M V30 6 C -0.763342 1.008472 0.206201 0 M V30 7 C 0.235168 0.586187 -0.870139 0 M V30 8 C 1.611373 0.148520 -0.395141 0 VAL=3 M V30 9 C 1.868508 -0.856459 0.499575 0 VAL=3 M V30 10 C 3.130700 -1.376890 0.622877 0 VAL=3 M V30 11 C 4.267760 -0.700250 0.131187 0 VAL=3 M V30 12 C 4.123389 0.359989 -0.694799 0 VAL=3 M V30 13 I 5.786822 1.084672 -1.764694 0 M V30 14 C 2.790985 0.774737 -0.935610 0 VAL=3 M V30 15 P -3.511833 1.671528 0.699664 0 M V30 16 O -2.652948 2.756698 1.319045 0 VAL=1 M V30 17 O -4.548392 2.292882 -0.240575 0 VAL=1 M V30 18 O -4.320468 0.632852 1.774601 0 M V30 19 H -2.326983 0.572166 -1.079463 0 M V30 20 H -0.730230 2.092162 0.206351 0 M V30 21 H -0.500092 0.575172 1.161575 0 M V30 22 H -0.290650 -0.057084 -1.556130 0 M V30 23 H 0.295740 1.462376 -1.398601 0 M V30 24 H 1.024296 -1.399945 0.857181 0 M V30 25 H 3.403357 -2.153597 1.370673 0 M V30 26 H 5.259135 -1.057456 0.443295 0 M V30 27 H 2.534419 1.744475 -1.507330 0 M V30 28 H -4.160887 -0.306624 1.635115 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.915786

-62.562768

5f61560f70a546ce11ff2bbe672d50169bdb0823c75cf4dea9be00c2cc24c724

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.646 -1.800 0.554 P -2.280 -1.501 -0.077 O -1.115 -2.135 0.637 O -2.067 -1.540 -1.595 C -2.159 0.574 -0.064 C -0.657 0.781 0.366 C 0.412 0.057 -0.501 C 1.818 0.263 0.061 C 2.196 -0.549 1.139 C 3.486 -0.855 1.550 C 4.578 -0.533 0.713 C 4.213 0.248 -0.424 I 5.462 0.969 -1.984 C 2.876 0.699 -0.711 P -3.473 1.651 0.827 O -3.086 2.041 2.245 O -3.817 2.817 -0.078 O -4.776 0.689 0.981 H -2.278 0.673 -1.167 H -0.296 1.837 0.407 H -0.527 0.368 1.390 H 0.132 -0.967 -0.448 H 0.377 0.548 -1.491 H 1.398 -0.817 1.820 H 3.826 -1.440 2.425 H 5.647 -0.688 0.906 H 2.654 1.356 -1.631 H -4.468 -0.228 0.961[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.6461 -1.7999 0.5542 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2800 -1.5008 -0.0767 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 -2.1355 0.6366 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0666 -1.5403 -1.5951 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1594 0.5738 -0.0641 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.6567 0.7814 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 0.0565 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 0.2629 0.0608 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1956 -0.5486 1.1395 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4858 -0.8549 1.5496 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5777 -0.5326 0.7130 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2134 0.2482 -0.4239 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4624 0.9689 -1.9839 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 0.6995 -0.7111 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4731 1.6514 0.8275 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 2.0405 2.2446 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.8168 2.8174 -0.0784 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.7755 0.6890 0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 0.6729 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 1.8371 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 0.3679 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -0.9669 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 0.5476 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -0.8170 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -1.4395 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 -0.6880 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.3557 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 -0.2280 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.646090 -1.799859 0.554250 0 VAL=1 M V30 2 P -2.280037 -1.500826 -0.076720 0 M V30 3 O -1.115361 -2.135457 0.636604 0 VAL=1 M V30 4 O -2.066584 -1.540343 -1.595111 0 VAL=1 M V30 5 C -2.159365 0.573826 -0.064057 0 VAL=2 M V30 6 C -0.656739 0.781351 0.366345 0 M V30 7 C 0.411756 0.056526 -0.500536 0 M V30 8 C 1.818049 0.262871 0.060828 0 VAL=3 M V30 9 C 2.195597 -0.548616 1.139476 0 VAL=3 M V30 10 C 3.485833 -0.854893 1.549637 0 VAL=3 M V30 11 C 4.577748 -0.532609 0.713039 0 VAL=3 M V30 12 C 4.213445 0.248234 -0.423903 0 VAL=3 M V30 13 I 5.462397 0.968879 -1.983872 0 M V30 14 C 2.876060 0.699483 -0.711067 0 VAL=3 M V30 15 P -3.473142 1.651352 0.827450 0 M V30 16 O -3.085826 2.040520 2.244639 0 VAL=1 M V30 17 O -3.816840 2.817367 -0.078359 0 VAL=1 M V30 18 O -4.775541 0.688952 0.980932 0 M V30 19 H -2.278151 0.672866 -1.166685 0 M V30 20 H -0.295984 1.837057 0.407170 0 M V30 21 H -0.527287 0.367903 1.390062 0 M V30 22 H 0.131886 -0.966873 -0.448469 0 M V30 23 H 0.377209 0.547646 -1.490775 0 M V30 24 H 1.397870 -0.817003 1.820491 0 M V30 25 H 3.826355 -1.439515 2.424979 0 M V30 26 H 5.647299 -0.688049 0.905598 0 M V30 27 H 2.653635 1.355677 -1.631232 0 M V30 28 H -4.467941 -0.228019 0.960531 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.922885

-62.566208

9221d10fb1058d9425dbdc66fc91cd6f4504b4da49419c25ade11af2ac7d9b2d

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.310 -1.895 0.693 P -2.092 -1.444 -0.090 O -0.677 -1.481 0.660 O -2.007 -2.058 -1.538 C -2.374 0.560 -0.173 C -1.087 1.373 -0.394 C 0.035 0.592 -1.278 C 1.331 0.330 -0.573 C 1.480 -0.074 0.763 C 2.744 -0.281 1.246 C 3.921 -0.056 0.517 C 3.774 0.282 -0.795 I 5.751 0.800 -1.767 C 2.554 0.461 -1.439 P -3.480 1.533 1.077 O -2.769 2.287 2.128 O -4.481 2.263 0.170 O -4.300 0.279 1.931 H -2.876 0.527 -1.156 H -1.515 2.268 -0.943 H -0.610 1.730 0.554 H -0.349 -0.266 -1.725 H 0.228 1.301 -2.088 H 0.691 -0.121 1.447 H 2.823 -0.605 2.273 H 4.810 -0.149 1.107 H 2.349 0.725 -2.491 H -4.073 -0.649 1.681[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.3097 -1.8955 0.6931 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0918 -1.4439 -0.0897 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.4805 0.6599 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0067 -2.0581 -1.5376 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3736 0.5602 -0.1728 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.0871 1.3727 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 0.5917 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 0.3300 -0.5732 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4797 -0.0738 0.7635 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7438 -0.2810 1.2456 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9211 -0.0556 0.5169 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7742 0.2822 -0.7953 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7513 0.7996 -1.7670 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.4609 -1.4388 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4799 1.5334 1.0766 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 2.2869 2.1284 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.4807 2.2632 0.1699 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2996 0.2786 1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 0.5270 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 2.2677 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 1.7296 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 -0.2662 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 1.3010 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -0.1211 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -0.6049 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -0.1487 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 0.7251 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.6486 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.309726 -1.895486 0.693079 0 VAL=1 M V30 2 P -2.091835 -1.443931 -0.089679 0 M V30 3 O -0.677013 -1.480524 0.659861 0 VAL=1 M V30 4 O -2.006666 -2.058066 -1.537581 0 VAL=1 M V30 5 C -2.373617 0.560182 -0.172808 0 VAL=2 M V30 6 C -1.087078 1.372658 -0.394261 0 M V30 7 C 0.034567 0.591731 -1.277697 0 M V30 8 C 1.330930 0.329983 -0.573162 0 VAL=3 M V30 9 C 1.479737 -0.073781 0.763498 0 VAL=3 M V30 10 C 2.743835 -0.281005 1.245649 0 VAL=3 M V30 11 C 3.921079 -0.055635 0.516891 0 VAL=3 M V30 12 C 3.774243 0.282211 -0.795280 0 VAL=3 M V30 13 I 5.751259 0.799650 -1.766969 0 M V30 14 C 2.553977 0.460894 -1.438803 0 VAL=3 M V30 15 P -3.479948 1.533409 1.076597 0 M V30 16 O -2.769248 2.286921 2.128353 0 VAL=1 M V30 17 O -4.480663 2.263195 0.169868 0 VAL=1 M V30 18 O -4.299618 0.278596 1.930661 0 M V30 19 H -2.875598 0.527020 -1.156402 0 M V30 20 H -1.515014 2.267662 -0.942869 0 M V30 21 H -0.609912 1.729558 0.554208 0 M V30 22 H -0.348736 -0.266248 -1.724802 0 M V30 23 H 0.228499 1.301044 -2.087962 0 M V30 24 H 0.691021 -0.121129 1.447353 0 M V30 25 H 2.822923 -0.604928 2.273440 0 M V30 26 H 4.809935 -0.148716 1.107306 0 M V30 27 H 2.349144 0.725102 -2.490851 0 M V30 28 H -4.073365 -0.648624 1.680806 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.925636

-62.568706

329e1974bc6e2a947f7675c3b010e6f8dee562ea50887b3285bb6ce4c7ee32ef

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.802 -1.753 0.576 P -2.312 -1.501 0.149 O -1.211 -1.821 1.146 O -2.078 -2.106 -1.241 C -2.213 0.390 -0.103 C -0.748 0.807 0.073 C 0.163 0.081 -0.991 C 1.559 -0.103 -0.540 C 1.792 -0.718 0.721 C 3.050 -0.812 1.251 C 4.164 -0.308 0.524 C 3.921 0.265 -0.750 I 5.593 1.072 -1.845 C 2.656 0.367 -1.265 P -3.238 1.628 0.891 O -2.622 1.932 2.267 O -3.522 2.810 -0.072 O -4.701 0.786 1.015 H -2.474 0.655 -1.128 H -0.561 1.912 -0.038 H -0.366 0.527 1.076 H -0.316 -0.898 -1.125 H 0.069 0.571 -1.995 H 0.893 -1.090 1.267 H 3.172 -1.283 2.206 H 5.162 -0.528 0.883 H 2.460 0.805 -2.244 H -4.488 -0.181 1.041[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.8021 -1.7529 0.5761 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3121 -1.5013 0.1491 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -1.8209 1.1462 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0782 -2.1059 -1.2409 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2132 0.3903 -0.1027 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7479 0.8068 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 0.0811 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -0.1032 -0.5400 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7916 -0.7176 0.7209 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0499 -0.8119 1.2507 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1638 -0.3081 0.5240 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9210 0.2654 -0.7497 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5933 1.0718 -1.8447 I 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 0.3669 -1.2650 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2384 1.6276 0.8910 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 1.9316 2.2669 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.5216 2.8104 -0.0716 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.7014 0.7865 1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 0.6548 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.9122 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 0.5271 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 -0.8979 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 0.5713 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -1.0904 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -1.2831 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 -0.5284 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 0.8053 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 -0.1812 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.802133 -1.752853 0.576086 0 VAL=1 M V30 2 P -2.312120 -1.501280 0.149067 0 M V30 3 O -1.211118 -1.820909 1.146192 0 VAL=1 M V30 4 O -2.078154 -2.105907 -1.240900 0 VAL=1 M V30 5 C -2.213191 0.390347 -0.102748 0 VAL=2 M V30 6 C -0.747906 0.806843 0.072709 0 M V30 7 C 0.162736 0.081101 -0.991306 0 M V30 8 C 1.558882 -0.103228 -0.539997 0 VAL=3 M V30 9 C 1.791610 -0.717586 0.720873 0 VAL=3 M V30 10 C 3.049932 -0.811862 1.250676 0 VAL=3 M V30 11 C 4.163809 -0.308081 0.523952 0 VAL=3 M V30 12 C 3.921006 0.265411 -0.749699 0 VAL=3 M V30 13 I 5.593269 1.071823 -1.844673 0 M V30 14 C 2.655737 0.366943 -1.264978 0 VAL=3 M V30 15 P -3.238418 1.627584 0.891029 0 M V30 16 O -2.622079 1.931601 2.266937 0 VAL=1 M V30 17 O -3.521636 2.810417 -0.071606 0 VAL=1 M V30 18 O -4.701443 0.786487 1.015227 0 M V30 19 H -2.473765 0.654770 -1.128229 0 M V30 20 H -0.561412 1.912173 -0.037638 0 M V30 21 H -0.365708 0.527086 1.076139 0 M V30 22 H -0.315694 -0.897891 -1.124893 0 M V30 23 H 0.068762 0.571281 -1.995075 0 M V30 24 H 0.893430 -1.090396 1.267140 0 M V30 25 H 3.172089 -1.283144 2.206471 0 M V30 26 H 5.162115 -0.528449 0.882603 0 M V30 27 H 2.459727 0.805258 -2.243759 0 M V30 28 H -4.487922 -0.181153 1.041174 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.979719

-62.612825

6cd8d50fdf7a6775824e3ba1fe61d06565fb9f6b1bcea09ea47e2aa382b3ae4c

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.496 -1.947 0.784 P -2.145 -1.470 0.252 O -0.909 -1.634 1.116 O -1.906 -1.938 -1.231 C -2.302 0.496 -0.114 C -0.886 1.012 -0.222 C 0.072 0.375 -1.278 C 1.390 0.064 -0.698 C 1.543 -0.781 0.379 C 2.783 -0.951 0.958 C 3.994 -0.385 0.385 C 3.804 0.536 -0.692 I 5.722 0.964 -1.789 C 2.541 0.672 -1.211 P -3.413 1.586 0.915 O -2.793 2.150 2.174 O -4.020 2.573 -0.047 O -4.690 0.632 1.389 H -2.766 0.576 -1.106 H -0.944 2.127 -0.493 H -0.319 0.848 0.691 H -0.357 -0.577 -1.511 H 0.139 0.910 -2.245 H 0.581 -1.076 0.774 H 2.967 -1.472 1.883 H 4.928 -0.587 0.907 H 2.508 1.375 -2.029 H -4.326 -0.312 1.194[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.4965 -1.9473 0.7836 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1454 -1.4699 0.2521 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 -1.6336 1.1163 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9056 -1.9381 -1.2308 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3022 0.4960 -0.1140 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.8856 1.0116 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 0.3755 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 0.0643 -0.6982 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5435 -0.7814 0.3795 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7833 -0.9512 0.9585 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9938 -0.3851 0.3851 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8044 0.5356 -0.6922 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7215 0.9644 -1.7893 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 0.6722 -1.2108 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4126 1.5861 0.9154 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 2.1500 2.1740 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0204 2.5728 -0.0472 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.6899 0.6316 1.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 0.5758 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 2.1265 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 0.8481 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -0.5774 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 0.9102 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -1.0761 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -1.4720 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 -0.5869 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 1.3749 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -0.3124 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.496470 -1.947291 0.783641 0 VAL=1 M V30 2 P -2.145442 -1.469864 0.252115 0 M V30 3 O -0.908694 -1.633569 1.116262 0 VAL=1 M V30 4 O -1.905551 -1.938062 -1.230755 0 VAL=1 M V30 5 C -2.302234 0.496029 -0.113980 0 VAL=2 M V30 6 C -0.885592 1.011582 -0.222261 0 M V30 7 C 0.071885 0.375484 -1.278148 0 M V30 8 C 1.389897 0.064273 -0.698190 0 VAL=3 M V30 9 C 1.543451 -0.781395 0.379482 0 VAL=3 M V30 10 C 2.783273 -0.951187 0.958459 0 VAL=3 M V30 11 C 3.993796 -0.385139 0.385137 0 VAL=3 M V30 12 C 3.804363 0.535617 -0.692204 0 VAL=3 M V30 13 I 5.721520 0.964424 -1.789324 0 M V30 14 C 2.540543 0.672238 -1.210793 0 VAL=3 M V30 15 P -3.412569 1.586076 0.915429 0 M V30 16 O -2.793251 2.150046 2.174045 0 VAL=1 M V30 17 O -4.020377 2.572814 -0.047190 0 VAL=1 M V30 18 O -4.689859 0.631623 1.388542 0 M V30 19 H -2.765790 0.575824 -1.105752 0 M V30 20 H -0.943727 2.126502 -0.492821 0 M V30 21 H -0.319063 0.848090 0.691164 0 M V30 22 H -0.356959 -0.577363 -1.511296 0 M V30 23 H 0.139257 0.910214 -2.245058 0 M V30 24 H 0.581286 -1.076142 0.773890 0 M V30 25 H 2.967301 -1.471998 1.882638 0 M V30 26 H 4.928486 -0.586909 0.906681 0 M V30 27 H 2.507812 1.374939 -2.028684 0 M V30 28 H -4.325904 -0.312424 1.193855 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.952223

-62.586627

7371f5f0fa72270318eaecdc3b43eb90d754c9516b2839f55e7c3d62b67719b9

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.707 -1.762 0.850 P -2.316 -1.506 0.257 O -1.145 -1.805 1.209 O -2.113 -2.092 -1.154 C -2.199 0.421 -0.125 C -0.738 0.854 -0.077 C 0.132 0.082 -1.108 C 1.524 -0.153 -0.629 C 1.748 -0.956 0.497 C 3.032 -1.187 0.957 C 4.132 -0.597 0.330 C 3.915 0.217 -0.779 I 5.605 1.127 -1.774 C 2.631 0.438 -1.247 P -3.259 1.675 0.805 O -2.597 2.170 2.071 O -3.702 2.758 -0.164 O -4.598 0.755 1.180 H -2.533 0.500 -1.165 H -0.605 1.930 -0.285 H -0.353 0.657 0.930 H -0.341 -0.894 -1.249 H 0.135 0.604 -2.075 H 0.888 -1.420 0.979 H 3.201 -1.849 1.806 H 5.147 -0.773 0.685 H 2.490 1.051 -2.132 H -4.356 -0.213 1.175[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.7067 -1.7615 0.8501 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3160 -1.5059 0.2571 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 -1.8046 1.2089 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1132 -2.0920 -1.1544 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1986 0.4208 -0.1250 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7382 0.8545 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 0.0818 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -0.1527 -0.6286 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7482 -0.9557 0.4967 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0320 -1.1874 0.9572 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1315 -0.5969 0.3302 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9152 0.2167 -0.7789 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6045 1.1268 -1.7736 I 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 0.4385 -1.2472 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2589 1.6751 0.8045 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 2.1700 2.0715 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7023 2.7583 -0.1641 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5978 0.7547 1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 0.5004 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 1.9301 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 0.6569 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 -0.8942 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 0.6038 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -1.4199 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -1.8491 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 -0.7731 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 1.0514 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -0.2127 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.706719 -1.761529 0.850056 0 VAL=1 M V30 2 P -2.316039 -1.505917 0.257078 0 M V30 3 O -1.145045 -1.804629 1.208886 0 VAL=1 M V30 4 O -2.113174 -2.091992 -1.154386 0 VAL=1 M V30 5 C -2.198638 0.420823 -0.125043 0 VAL=2 M V30 6 C -0.738208 0.854481 -0.076610 0 M V30 7 C 0.131797 0.081805 -1.107671 0 M V30 8 C 1.523688 -0.152670 -0.628604 0 VAL=3 M V30 9 C 1.748206 -0.955728 0.496702 0 VAL=3 M V30 10 C 3.032028 -1.187381 0.957221 0 VAL=3 M V30 11 C 4.131512 -0.596905 0.330211 0 VAL=3 M V30 12 C 3.915193 0.216719 -0.778909 0 VAL=3 M V30 13 I 5.604534 1.126765 -1.773642 0 M V30 14 C 2.631237 0.438482 -1.247218 0 VAL=3 M V30 15 P -3.258881 1.675067 0.804520 0 M V30 16 O -2.596908 2.169977 2.071482 0 VAL=1 M V30 17 O -3.702336 2.758280 -0.164142 0 VAL=1 M V30 18 O -4.597815 0.754728 1.180475 0 M V30 19 H -2.532659 0.500393 -1.164556 0 M V30 20 H -0.604885 1.930063 -0.284590 0 M V30 21 H -0.353023 0.656853 0.930215 0 M V30 22 H -0.340949 -0.894189 -1.249050 0 M V30 23 H 0.134889 0.603795 -2.074595 0 M V30 24 H 0.888235 -1.419941 0.978903 0 M V30 25 H 3.201468 -1.849096 1.806406 0 M V30 26 H 5.147440 -0.773066 0.685312 0 M V30 27 H 2.489893 1.051426 -2.131827 0 M V30 28 H -4.355703 -0.212724 1.175492 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.997392

-62.627321

c8d106b8a8ee7b11b23a92fde702fb141414d152fa1ed178fe0b08cd5806bc6b

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.413 1.560 1.303 P -2.282 1.551 0.255 O -0.887 1.839 0.843 O -2.592 2.339 -1.020 C -2.199 -0.310 -0.409 C -0.764 -0.632 -0.828 C 0.187 -0.852 0.380 C 1.589 -0.475 0.050 C 2.578 -1.435 -0.222 C 3.877 -1.050 -0.537 C 4.221 0.295 -0.588 C 3.240 1.260 -0.324 I 3.807 3.318 -0.390 C 1.944 0.879 -0.013 P -3.018 -1.759 0.460 O -3.725 -2.628 -0.567 O -2.068 -2.497 1.390 O -4.185 -0.978 1.359 H -2.757 -0.217 -1.348 H -0.373 0.201 -1.428 H -0.711 -1.532 -1.461 H -0.171 -0.208 1.187 H 0.135 -1.892 0.709 H 2.331 -2.492 -0.178 H 4.638 -1.804 -0.742 H 5.238 0.594 -0.829 H 1.166 1.611 0.201 H -3.952 -0.012 1.436[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.4131 1.5597 1.3031 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2822 1.5505 0.2554 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 1.8391 0.8433 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5919 2.3395 -1.0202 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1985 -0.3098 -0.4085 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7642 -0.6323 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 -0.8519 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 -0.4747 0.0498 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5776 -1.4353 -0.2215 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8767 -1.0505 -0.5367 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2208 0.2948 -0.5884 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2395 1.2604 -0.3238 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8069 3.3176 -0.3895 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 0.8794 -0.0133 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0177 -1.7590 0.4603 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 -2.6283 -0.5668 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0683 -2.4967 1.3897 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.1846 -0.9785 1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 -0.2171 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 0.2008 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.5319 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -0.2075 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 -1.8923 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.4923 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -1.8042 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 0.5940 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 1.6113 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 -0.0120 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.413075 1.559698 1.303099 0 VAL=1 M V30 2 P -2.282159 1.550527 0.255435 0 M V30 3 O -0.886711 1.839125 0.843252 0 VAL=1 M V30 4 O -2.591929 2.339473 -1.020175 0 VAL=1 M V30 5 C -2.198537 -0.309832 -0.408544 0 VAL=2 M V30 6 C -0.764220 -0.632329 -0.828335 0 M V30 7 C 0.187435 -0.851895 0.380457 0 M V30 8 C 1.589463 -0.474652 0.049814 0 VAL=3 M V30 9 C 2.577551 -1.435277 -0.221502 0 VAL=3 M V30 10 C 3.876698 -1.050463 -0.536674 0 VAL=3 M V30 11 C 4.220827 0.294840 -0.588398 0 VAL=3 M V30 12 C 3.239502 1.260368 -0.323850 0 VAL=3 M V30 13 I 3.806943 3.317588 -0.389525 0 M V30 14 C 1.943924 0.879353 -0.013333 0 VAL=3 M V30 15 P -3.017705 -1.759014 0.460339 0 M V30 16 O -3.725244 -2.628334 -0.566799 0 VAL=1 M V30 17 O -2.068316 -2.496667 1.389741 0 VAL=1 M V30 18 O -4.184584 -0.978499 1.359074 0 M V30 19 H -2.757139 -0.217131 -1.347618 0 M V30 20 H -0.373282 0.200757 -1.427992 0 M V30 21 H -0.710571 -1.531853 -1.461058 0 M V30 22 H -0.171064 -0.207536 1.187348 0 M V30 23 H 0.135321 -1.892342 0.709143 0 M V30 24 H 2.330740 -2.492317 -0.178376 0 M V30 25 H 4.637672 -1.804187 -0.741548 0 M V30 26 H 5.238406 0.593989 -0.829023 0 M V30 27 H 1.166408 1.611258 0.201317 0 M V30 28 H -3.952491 -0.011965 1.436322 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.992728

-62.623605

1137bcbe0c609a6ad7cd68ec579d40ebbc671329426344707836d99344385225

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.436 1.824 0.939 P -2.193 1.641 0.075 O -0.776 1.835 0.762 O -2.300 2.450 -1.194 C -2.152 -0.237 -0.253 C -0.816 -0.546 -0.765 C 0.298 -1.192 0.079 C 1.683 -0.682 -0.311 C 2.762 -1.360 -0.597 C 4.152 -0.980 -0.605 C 4.379 0.370 -0.260 C 3.268 1.192 -0.226 I 3.658 3.282 -0.310 C 1.914 0.649 -0.281 P -3.085 -1.722 0.633 O -3.986 -2.569 -0.291 O -1.932 -2.489 1.273 O -3.972 -0.999 1.801 H -2.632 -0.174 -1.231 H -0.425 0.365 -1.225 H -1.014 -1.283 -1.541 H 0.182 -1.003 1.136 H 0.197 -2.265 -0.102 H 2.684 -2.421 -0.918 H 5.002 -1.679 -0.664 H 5.345 0.814 -0.137 H 1.076 1.397 -0.242 H -3.890 -0.029 1.699[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.4364 1.8238 0.9393 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1927 1.6413 0.0747 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 1.8346 0.7618 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3000 2.4497 -1.1935 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1523 -0.2372 -0.2526 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.8156 -0.5458 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -1.1923 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -0.6816 -0.3106 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7620 -1.3599 -0.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1517 -0.9795 -0.6047 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3791 0.3700 -0.2603 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2680 1.1925 -0.2263 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6576 3.2823 -0.3103 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 0.6492 -0.2813 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0847 -1.7225 0.6332 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -2.5689 -0.2907 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9320 -2.4892 1.2729 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.9720 -0.9994 1.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -0.1738 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 0.3645 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -1.2831 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 -1.0033 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 -2.2647 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 -2.4215 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -1.6786 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 0.8142 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 1.3967 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 -0.0290 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.436435 1.823815 0.939302 0 VAL=1 M V30 2 P -2.192663 1.641277 0.074659 0 M V30 3 O -0.776169 1.834571 0.761805 0 VAL=1 M V30 4 O -2.299988 2.449693 -1.193504 0 VAL=1 M V30 5 C -2.152260 -0.237184 -0.252579 0 VAL=2 M V30 6 C -0.815589 -0.545794 -0.764945 0 M V30 7 C 0.298148 -1.192292 0.078768 0 M V30 8 C 1.682616 -0.681558 -0.310586 0 VAL=3 M V30 9 C 2.761989 -1.359915 -0.597002 0 VAL=3 M V30 10 C 4.151682 -0.979509 -0.604699 0 VAL=3 M V30 11 C 4.379060 0.369987 -0.260307 0 VAL=3 M V30 12 C 3.268006 1.192498 -0.226283 0 VAL=3 M V30 13 I 3.657589 3.282262 -0.310253 0 M V30 14 C 1.914469 0.649193 -0.281272 0 VAL=3 M V30 15 P -3.084654 -1.722472 0.633246 0 M V30 16 O -3.986349 -2.568927 -0.290663 0 VAL=1 M V30 17 O -1.932024 -2.489153 1.272896 0 VAL=1 M V30 18 O -3.971991 -0.999391 1.800544 0 M V30 19 H -2.631969 -0.173777 -1.230725 0 M V30 20 H -0.424866 0.364537 -1.225261 0 M V30 21 H -1.013556 -1.283110 -1.541365 0 M V30 22 H 0.182077 -1.003344 1.135569 0 M V30 23 H 0.197477 -2.264680 -0.102328 0 M V30 24 H 2.683827 -2.421472 -0.917576 0 M V30 25 H 5.002400 -1.678572 -0.663944 0 M V30 26 H 5.345038 0.814235 -0.137136 0 M V30 27 H 1.076432 1.396747 -0.242183 0 M V30 28 H -3.889898 -0.028958 1.698672 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.910846

-62.547807

14e6bb68f88849d6857c6ea2c24a62d6d7927e9375d6560dd582b949164b1714

OP(O)O.[H].[H]OP(O)(O)C([H])C([H])([H])C([H])C1C([H])C([H])C([H])C(I)C1[H]

[XYZ] 28 P2 H10 C9 I1 O6 O -3.685 1.378 1.211 P -2.351 1.513 0.544 O -1.024 1.959 1.233 O -2.568 2.409 -0.660 C -2.276 -0.355 -0.305 C -0.782 -0.665 -0.666 C 0.229 -0.741 0.453 C 1.682 -0.472 0.102 C 2.720 -1.417 0.060 C 3.993 -1.029 -0.371 C 4.111 0.319 -0.613 C 3.088 1.257 -0.387 I 3.981 3.367 -0.532 C 1.878 1.013 0.165 P -3.167 -1.835 0.355 O -3.436 -2.687 -0.872 O -2.464 -2.539 1.476 O -4.603 -1.235 0.962 H -2.773 -0.184 -1.262 H -0.540 0.130 -1.399 H -0.711 -1.628 -1.140 H -0.078 -0.036 1.384 H 0.199 -1.773 0.795 H 2.588 -2.484 0.236 H 4.783 -1.705 -0.745 H 5.151 0.571 -1.005 H 1.113 1.683 0.286 H -4.642 -0.266 1.061[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.6853 1.3782 1.2107 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3512 1.5127 0.5435 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 1.9591 1.2330 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5675 2.4092 -0.6598 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2760 -0.3551 -0.3053 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7819 -0.6652 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -0.7410 0.4525 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6820 -0.4716 0.1021 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7200 -1.4170 0.0599 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9928 -1.0290 -0.3710 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1109 0.3187 -0.6130 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0876 1.2572 -0.3875 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9812 3.3673 -0.5324 I 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 1.0130 0.1653 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1666 -1.8353 0.3552 P 0 0 0 0 0 4 0 0 0 0 0 0 -3.4358 -2.6873 -0.8720 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4636 -2.5388 1.4757 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.6025 -1.2354 0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 -0.1839 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 0.1298 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -1.6282 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 -0.0359 1.3839 H 0 0 0 0 0 15 0 0 0 0 0 0 0.1992 -1.7726 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 -2.4839 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 -1.7052 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 0.5713 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 1.6829 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -0.2657 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 15 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.685307 1.378183 1.210723 0 VAL=1 M V30 2 P -2.351155 1.512693 0.543511 0 M V30 3 O -1.024457 1.959065 1.233022 0 VAL=1 M V30 4 O -2.567530 2.409161 -0.659769 0 VAL=1 M V30 5 C -2.276045 -0.355083 -0.305323 0 VAL=3 M V30 6 C -0.781901 -0.665238 -0.666492 0 M V30 7 C 0.229345 -0.741029 0.452548 0 VAL=3 M V30 8 C 1.681995 -0.471591 0.102142 0 VAL=3 M V30 9 C 2.720034 -1.417025 0.059909 0 VAL=3 M V30 10 C 3.992763 -1.028957 -0.371008 0 VAL=3 M V30 11 C 4.110948 0.318724 -0.613022 0 VAL=3 M V30 12 C 3.087608 1.257237 -0.387468 0 VAL=3 M V30 13 I 3.981165 3.367302 -0.532384 0 M V30 14 C 1.878432 1.013041 0.165307 0 VAL=3 M V30 15 P -3.166594 -1.835279 0.355180 0 VAL=4 M V30 16 O -3.435764 -2.687288 -0.872008 0 VAL=1 M V30 17 O -2.463647 -2.538783 1.475744 0 VAL=1 M V30 18 O -4.602549 -1.235381 0.961824 0 M V30 19 H -2.772852 -0.183884 -1.261694 0 M V30 20 H -0.539724 0.129843 -1.398521 0 M V30 21 H -0.710964 -1.628209 -1.139500 0 M V30 22 H -0.078144 -0.035918 1.383908 0 VAL=-1 M V30 23 H 0.199203 -1.772608 0.794822 0 M V30 24 H 2.587950 -2.483944 0.235540 0 M V30 25 H 4.783133 -1.705230 -0.744548 0 M V30 26 H 5.150875 0.571284 -1.005096 0 M V30 27 H 1.112524 1.682853 0.286132 0 M V30 28 H -4.641607 -0.265721 1.061172 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 15 M V30 6 1 5 19 M V30 7 1 6 7 M V30 8 1 6 20 M V30 9 1 6 21 M V30 10 1 7 8 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.899489

-62.543177

faa04ae03b588e6884e14a4e94146d5ed308c3cbbd9a8bca14774dbc82c4a460

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -2.598 1.711 1.556 P -2.265 1.826 0.033 O -0.878 2.349 -0.325 O -3.367 2.396 -0.948 C -2.198 -0.198 -0.468 C -0.785 -0.476 -0.980 C 0.203 -1.251 -0.172 C 1.642 -0.754 -0.382 C 2.706 -1.611 -0.595 C 4.056 -1.244 -0.663 C 4.342 0.120 -0.617 C 3.265 1.067 -0.269 I 3.559 3.205 -0.166 C 1.914 0.588 -0.274 P -2.732 -1.623 0.643 O -3.060 -2.795 -0.238 O -1.801 -1.815 1.881 O -4.175 -0.959 1.232 H -2.784 -0.167 -1.374 H -0.287 0.475 -1.128 H -0.742 -0.821 -2.047 H 0.029 -0.865 0.857 H 0.202 -2.291 -0.179 H 2.534 -2.670 -0.694 H 4.780 -2.026 -0.819 H 5.368 0.557 -0.517 H 1.043 1.246 -0.091 H -4.003 -0.414 1.999[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -2.5983 1.7111 1.5562 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2654 1.8258 0.0330 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 2.3487 -0.3246 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.3671 2.3959 -0.9478 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1983 -0.1979 -0.4682 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7846 -0.4765 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -1.2507 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -0.7540 -0.3820 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7061 -1.6114 -0.5954 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0565 -1.2438 -0.6628 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3424 0.1201 -0.6168 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2648 1.0667 -0.2687 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5588 3.2052 -0.1661 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 0.5884 -0.2740 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7322 -1.6227 0.6433 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 -2.7949 -0.2378 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.8010 -1.8147 1.8808 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.1752 -0.9594 1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -0.1666 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 0.4749 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 -0.8211 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -0.8652 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 -2.2913 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -2.6696 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 -2.0255 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 0.5569 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.2463 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 -0.4141 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.598304 1.711128 1.556189 0 VAL=1 M V30 2 P -2.265383 1.825826 0.033031 0 M V30 3 O -0.877678 2.348725 -0.324627 0 VAL=1 M V30 4 O -3.367055 2.395867 -0.947828 0 VAL=1 M V30 5 C -2.198259 -0.197933 -0.468183 0 VAL=2 M V30 6 C -0.784569 -0.476485 -0.980242 0 M V30 7 C 0.202889 -1.250710 -0.171845 0 M V30 8 C 1.641859 -0.754008 -0.382038 0 VAL=3 M V30 9 C 2.706062 -1.611392 -0.595351 0 VAL=3 M V30 10 C 4.056456 -1.243841 -0.662821 0 VAL=3 M V30 11 C 4.342430 0.120111 -0.616784 0 VAL=3 M V30 12 C 3.264770 1.066697 -0.268673 0 VAL=3 M V30 13 I 3.558761 3.205243 -0.166144 0 M V30 14 C 1.914446 0.588374 -0.273959 0 VAL=3 M V30 15 P -2.732214 -1.622732 0.643270 0 M V30 16 O -3.060198 -2.794907 -0.237783 0 VAL=1 M V30 17 O -1.800975 -1.814694 1.880765 0 VAL=1 M V30 18 O -4.175216 -0.959429 1.231654 0 M V30 19 H -2.783670 -0.166632 -1.373825 0 M V30 20 H -0.286659 0.474865 -1.127856 0 M V30 21 H -0.742189 -0.821054 -2.046900 0 M V30 22 H 0.028710 -0.865237 0.856567 0 M V30 23 H 0.202103 -2.291312 -0.178727 0 M V30 24 H 2.533813 -2.669615 -0.694270 0 M V30 25 H 4.779606 -2.025508 -0.818806 0 M V30 26 H 5.368099 0.556880 -0.517262 0 M V30 27 H 1.043034 1.246324 -0.090959 0 M V30 28 H -4.003270 -0.414097 1.999359 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.910564

-62.562934

f953f681049e0d046c0952be5379b0668eafce4b154c2a7e037253ceca8f8703

OP(O)O.[H].[H]CC([H])([H])C([H])([H])C1C([H])CC([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.429 1.676 0.945 P -2.293 1.506 -0.085 O -0.903 1.848 0.574 O -2.448 2.206 -1.474 C -2.278 -0.391 -0.520 C -0.856 -0.597 -1.126 C 0.035 -0.998 0.018 C 1.487 -0.527 -0.301 C 2.476 -1.449 -0.834 C 3.744 -0.992 -1.240 C 4.185 0.344 -0.918 C 3.190 1.230 -0.396 I 3.753 3.272 -0.122 C 1.913 0.801 -0.096 P -2.848 -1.656 0.796 O -3.471 -2.871 0.027 O -1.833 -2.065 1.959 O -4.022 -0.717 1.591 H -2.968 -0.370 -1.357 H -0.502 0.426 -1.546 H -0.653 -1.361 -1.977 H -0.355 -0.391 0.774 H 0.034 -2.078 0.212 H 2.223 -2.543 -1.122 H 4.447 -1.710 -1.871 H 5.177 0.689 -1.068 H 1.084 1.397 0.284 H -3.887 0.247 1.484[\XYZ]

[V2000] ChemNLP 3D 28 25 0 0 0 0 0 0 0 0999 V2000 -3.4292 1.6759 0.9448 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2929 1.5056 -0.0847 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 1.8478 0.5742 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4483 2.2060 -1.4736 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2779 -0.3911 -0.5200 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.8556 -0.5974 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 -0.9982 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -0.5267 -0.3014 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4765 -1.4487 -0.8343 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7439 -0.9924 -1.2395 C 0 0 0 0 0 2 0 0 0 0 0 0 4.1854 0.3444 -0.9175 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1898 1.2296 -0.3959 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7527 3.2719 -0.1218 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 0.8006 -0.0959 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8476 -1.6558 0.7960 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -2.8710 0.0269 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.8333 -2.0651 1.9592 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0221 -0.7174 1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 -0.3702 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 0.4264 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -1.3614 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -0.3907 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -2.0783 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -2.5434 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -1.7100 -1.8713 H 0 0 0 0 0 15 0 0 0 0 0 0 5.1768 0.6885 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 1.3970 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 0.2474 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 25 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.429180 1.675875 0.944761 0 VAL=1 M V30 2 P -2.292910 1.505598 -0.084744 0 M V30 3 O -0.903132 1.847841 0.574207 0 VAL=1 M V30 4 O -2.448306 2.205974 -1.473639 0 VAL=1 M V30 5 C -2.277871 -0.391081 -0.520028 0 VAL=2 M V30 6 C -0.855570 -0.597412 -1.125774 0 M V30 7 C 0.035329 -0.998174 0.017715 0 M V30 8 C 1.487349 -0.526719 -0.301428 0 VAL=3 M V30 9 C 2.476472 -1.448682 -0.834282 0 VAL=3 M V30 10 C 3.743895 -0.992407 -1.239503 0 VAL=2 M V30 11 C 4.185442 0.344387 -0.917542 0 VAL=3 M V30 12 C 3.189763 1.229575 -0.395906 0 VAL=3 M V30 13 I 3.752747 3.271867 -0.121791 0 M V30 14 C 1.913014 0.800580 -0.095948 0 VAL=3 M V30 15 P -2.847560 -1.655755 0.795980 0 M V30 16 O -3.471320 -2.870962 0.026864 0 VAL=1 M V30 17 O -1.833317 -2.065149 1.959169 0 VAL=1 M V30 18 O -4.022134 -0.717402 1.591172 0 M V30 19 H -2.967540 -0.370245 -1.357332 0 M V30 20 H -0.502339 0.426355 -1.546255 0 M V30 21 H -0.653081 -1.361368 -1.977166 0 M V30 22 H -0.355340 -0.390734 0.774447 0 M V30 23 H 0.034113 -2.078335 0.211749 0 M V30 24 H 2.222862 -2.543373 -1.122102 0 M V30 25 H 4.447049 -1.710020 -1.871348 0 VAL=-1 M V30 26 H 5.176825 0.688510 -1.067926 0 M V30 27 H 1.083784 1.397025 0.283678 0 M V30 28 H -3.887095 0.247430 1.484189 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 26 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 27 M V30 22 1 15 16 M V30 23 1 15 17 M V30 24 1 15 18 M V30 25 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.926686

-62.569142

8ee32849d4aabbee91020ab7edb3741ec459befa6ac2a86a707d6199e8544924

OP(O)O.[H]CC([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O

[XYZ] 28 P2 H10 C9 I1 O6 O -3.036 1.387 1.822 P -2.163 1.583 0.439 O -0.656 1.991 0.702 O -2.878 2.405 -0.746 C -2.152 -0.240 -0.405 C -0.768 -0.739 -0.713 C 0.193 -0.888 0.567 C 1.580 -0.525 0.186 C 2.656 -1.431 0.007 C 3.932 -1.013 -0.302 C 4.311 0.344 -0.139 C 3.176 1.230 -0.135 I 3.793 3.328 -0.533 C 1.914 0.893 0.082 P -3.142 -1.744 0.257 O -3.594 -2.662 -0.890 O -2.289 -2.544 1.291 O -4.450 -1.044 0.992 H -2.600 -0.067 -1.339 H -0.342 0.012 -1.408 H -0.679 -1.810 -1.169 H -0.154 -0.269 1.344 H 0.175 -1.937 0.861 H 2.440 -2.528 -0.114 H 4.728 -1.716 -0.507 H 5.403 0.582 -0.255 H 1.062 1.600 0.030 H -4.092 -0.126 1.480[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -3.0364 1.3865 1.8225 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1630 1.5831 0.4395 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 1.9910 0.7016 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.8777 2.4051 -0.7461 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1524 -0.2398 -0.4050 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7677 -0.7393 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 -0.8883 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -0.5250 0.1862 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6564 -1.4307 0.0070 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9317 -1.0128 -0.3017 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3110 0.3440 -0.1392 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1756 1.2296 -0.1348 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7932 3.3276 -0.5335 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 0.8930 0.0824 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1420 -1.7441 0.2565 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 -2.6617 -0.8902 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2889 -2.5439 1.2911 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.4501 -1.0440 0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -0.0673 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 0.0117 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -1.8100 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 -0.2686 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 -1.9372 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -2.5284 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 -1.7159 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 0.5819 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 1.5997 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.1262 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.036433 1.386501 1.822492 0 VAL=1 M V30 2 P -2.163024 1.583053 0.439455 0 M V30 3 O -0.655986 1.991023 0.701566 0 VAL=1 M V30 4 O -2.877701 2.405089 -0.746132 0 VAL=1 M V30 5 C -2.152397 -0.239783 -0.404957 0 VAL=2 M V30 6 C -0.767710 -0.739253 -0.712758 0 M V30 7 C 0.193032 -0.888323 0.566668 0 M V30 8 C 1.579644 -0.524973 0.186240 0 VAL=3 M V30 9 C 2.656369 -1.430731 0.006981 0 VAL=3 M V30 10 C 3.931749 -1.012774 -0.301731 0 VAL=3 M V30 11 C 4.310979 0.343963 -0.139211 0 VAL=3 M V30 12 C 3.175636 1.229597 -0.134791 0 VAL=3 M V30 13 I 3.793222 3.327571 -0.533466 0 M V30 14 C 1.913923 0.892970 0.082401 0 VAL=3 M V30 15 P -3.141960 -1.744140 0.256549 0 M V30 16 O -3.593721 -2.661734 -0.890237 0 VAL=1 M V30 17 O -2.288902 -2.543865 1.291105 0 VAL=1 M V30 18 O -4.450081 -1.043994 0.992292 0 M V30 19 H -2.599611 -0.067336 -1.338553 0 M V30 20 H -0.341592 0.011732 -1.407714 0 M V30 21 H -0.678534 -1.809986 -1.169451 0 M V30 22 H -0.153852 -0.268636 1.343609 0 M V30 23 H 0.175298 -1.937237 0.860540 0 M V30 24 H 2.440500 -2.528440 -0.114438 0 M V30 25 H 4.727844 -1.715860 -0.506923 0 M V30 26 H 5.403267 0.581877 -0.254613 0 M V30 27 H 1.062083 1.599655 0.030317 0 M V30 28 H -4.092160 -0.126244 1.479671 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 19 M V30 6 1 6 7 M V30 7 1 6 20 M V30 8 1 6 21 M V30 9 1 7 8 M V30 10 1 7 22 M V30 11 1 7 23 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 27 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.922144

-62.56307

2ada905d8827011db3cb2a0557d3f54736096dff2697500346ebe9b3f89a0ddb

OP(O)O.[H]OP(O)(O)C([H])C([H])([H])C([H])([H])C1C([H])C([H])C([H])C(I)C1[H]

[XYZ] 28 P2 H10 C9 I1 O6 O -3.449 1.433 1.435 P -2.344 1.516 0.339 O -0.942 1.843 0.912 O -2.741 2.396 -0.857 C -2.211 -0.303 -0.415 C -0.769 -0.583 -0.817 C 0.178 -0.817 0.409 C 1.591 -0.436 0.081 C 2.588 -1.419 -0.063 C 3.898 -1.074 -0.347 C 4.249 0.262 -0.468 C 3.266 1.276 -0.345 I 3.859 3.326 -0.453 C 1.953 0.913 -0.053 P -3.034 -1.758 0.398 O -3.657 -2.627 -0.698 O -2.124 -2.538 1.336 O -4.262 -1.001 1.239 H -2.791 -0.132 -1.350 H -0.423 0.289 -1.387 H -0.677 -1.476 -1.441 H -0.208 -0.137 1.199 H 0.124 -1.849 0.752 H 2.325 -2.455 0.094 H 4.654 -1.857 -0.398 H 5.287 0.552 -0.674 H 1.195 1.664 0.096 H -4.001 -0.031 1.445[\XYZ]

[V2000] ChemNLP 3D 28 27 0 0 0 0 0 0 0 0999 V2000 -3.4494 1.4334 1.4350 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3436 1.5163 0.3390 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 1.8429 0.9118 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7413 2.3963 -0.8568 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2110 -0.3033 -0.4149 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7695 -0.5825 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1777 -0.8170 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -0.4358 0.0813 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5878 -1.4189 -0.0625 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8976 -1.0740 -0.3475 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2490 0.2619 -0.4679 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2665 1.2762 -0.3447 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8585 3.3262 -0.4531 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 0.9126 -0.0527 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0343 -1.7581 0.3979 P 0 0 0 0 0 4 0 0 0 0 0 0 -3.6573 -2.6274 -0.6985 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1242 -2.5376 1.3357 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2624 -1.0010 1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 -0.1319 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 0.2889 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -1.4756 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -0.1374 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -1.8487 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -2.4549 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.8570 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2865 0.5519 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 1.6643 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -0.0311 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 15 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 14 1 0 14 27 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 27 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.449437 1.433438 1.434995 0 VAL=1 M V30 2 P -2.343555 1.516254 0.339036 0 M V30 3 O -0.941711 1.842937 0.911807 0 VAL=1 M V30 4 O -2.741273 2.396302 -0.856757 0 VAL=1 M V30 5 C -2.210970 -0.303348 -0.414919 0 VAL=3 M V30 6 C -0.769465 -0.582532 -0.816695 0 M V30 7 C 0.177667 -0.816960 0.408746 0 M V30 8 C 1.590546 -0.435809 0.081254 0 VAL=3 M V30 9 C 2.587778 -1.418912 -0.062505 0 VAL=3 M V30 10 C 3.897607 -1.074028 -0.347471 0 VAL=3 M V30 11 C 4.248971 0.261921 -0.467868 0 VAL=3 M V30 12 C 3.266469 1.276244 -0.344742 0 VAL=3 M V30 13 I 3.858535 3.326170 -0.453136 0 M V30 14 C 1.953317 0.912645 -0.052695 0 VAL=3 M V30 15 P -3.034343 -1.758093 0.397885 0 VAL=4 M V30 16 O -3.657269 -2.627367 -0.698468 0 VAL=1 M V30 17 O -2.124234 -2.537639 1.335725 0 VAL=1 M V30 18 O -4.262354 -1.000952 1.239379 0 M V30 19 H -2.791177 -0.131862 -1.349645 0 M V30 20 H -0.422964 0.288864 -1.386574 0 M V30 21 H -0.677477 -1.475603 -1.441288 0 M V30 22 H -0.207599 -0.137433 1.198546 0 M V30 23 H 0.124098 -1.848738 0.752086 0 M V30 24 H 2.325402 -2.454879 0.093778 0 M V30 25 H 4.654153 -1.856990 -0.397773 0 M V30 26 H 5.286546 0.551941 -0.673539 0 M V30 27 H 1.194727 1.664310 0.096454 0 M V30 28 H -4.001053 -0.031119 1.445352 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 15 M V30 6 1 5 19 M V30 7 1 6 7 M V30 8 1 6 20 M V30 9 1 6 21 M V30 10 1 7 8 M V30 11 1 7 22 M V30 12 1 7 23 M V30 13 1 8 9 M V30 14 1 8 14 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 12 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 27 M V30 24 1 15 16 M V30 25 1 15 17 M V30 26 1 15 18 M V30 27 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-3

-1,780.986611

-62.61939

81eb8167cae01abd5788d7d6f9e013d86f64b3ced6bc93f40ce1ac37637e0eda

[H]OC(C([H])([H])C1C([H])C([H])C([H])C(I)C1[H])P(O)(O[H])O[H].[H]OP(O)O

[XYZ] 28 P2 H10 C8 I1 O7 O -1.328 0.606 2.761 P -1.603 0.773 1.311 O -1.069 1.955 0.555 O -3.293 0.762 1.045 C -1.263 -0.841 0.420 O -2.225 -1.800 0.838 C 0.113 -1.426 0.783 C 1.266 -0.596 0.289 C 1.884 -0.891 -0.924 C 2.945 -0.118 -1.372 C 3.403 0.954 -0.618 C 2.790 1.254 0.593 I 3.484 2.889 1.749 C 1.730 0.480 1.044 P -1.525 -0.667 -1.405 O -1.139 -1.762 -2.303 O -0.819 0.715 -1.864 O -3.124 -0.418 -1.515 H -3.609 1.647 0.866 H -3.017 -1.316 1.113 H 0.149 -1.511 1.872 H 0.170 -2.434 0.361 H 1.533 -1.724 -1.522 H 3.424 -0.350 -2.319 H 4.233 1.555 -0.972 H 1.252 0.717 1.986 H -0.809 1.444 -1.215 H -3.556 0.104 -0.829[\XYZ]

[V2000] ChemNLP 3D 28 27 0 0 0 0 0 0 0 0999 V2000 -1.3279 0.6064 2.7612 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6029 0.7727 1.3115 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.9550 0.5551 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2925 0.7615 1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -0.8414 0.4204 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2248 -1.8002 0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 -1.4256 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -0.5957 0.2894 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8845 -0.8907 -0.9236 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9453 -0.1181 -1.3723 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4025 0.9540 -0.6177 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7900 1.2544 0.5935 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4837 2.8888 1.7494 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 0.4799 1.0436 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5246 -0.6673 -1.4047 P 0 0 0 0 0 4 0 0 0 0 0 0 -1.1390 -1.7625 -2.3033 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.8185 0.7146 -1.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -0.4182 -1.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 1.6466 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -1.3159 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -1.5109 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -2.4337 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -1.7238 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 -0.3498 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 1.5551 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 0.7167 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 1.4444 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 0.1038 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 19 1 0 5 6 1 0 5 7 1 0 5 15 1 0 6 20 1 0 7 8 1 0 7 21 1 0 7 22 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 14 1 0 14 26 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 27 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 27 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.327927 0.606376 2.761225 0 VAL=1 M V30 2 P -1.602862 0.772660 1.311476 0 M V30 3 O -1.068543 1.955021 0.555081 0 VAL=1 M V30 4 O -3.292533 0.761504 1.045458 0 M V30 5 C -1.262746 -0.841446 0.420410 0 VAL=3 M V30 6 O -2.224752 -1.800163 0.837632 0 M V30 7 C 0.113255 -1.425608 0.782617 0 M V30 8 C 1.266133 -0.595742 0.289437 0 VAL=3 M V30 9 C 1.884457 -0.890710 -0.923624 0 VAL=3 M V30 10 C 2.945328 -0.118100 -1.372303 0 VAL=3 M V30 11 C 3.402544 0.954015 -0.617724 0 VAL=3 M V30 12 C 2.789982 1.254405 0.593483 0 VAL=3 M V30 13 I 3.483685 2.888813 1.749359 0 M V30 14 C 1.730108 0.479881 1.043623 0 VAL=3 M V30 15 P -1.524562 -0.667303 -1.404685 0 VAL=4 M V30 16 O -1.138984 -1.762472 -2.303253 0 VAL=1 M V30 17 O -0.818509 0.714600 -1.863568 0 M V30 18 O -3.124208 -0.418167 -1.515057 0 M V30 19 H -3.609188 1.646640 0.865953 0 M V30 20 H -3.017144 -1.315933 1.112527 0 M V30 21 H 0.149234 -1.510939 1.872431 0 M V30 22 H 0.170108 -2.433661 0.361233 0 M V30 23 H 1.533146 -1.723800 -1.521529 0 M V30 24 H 3.423637 -0.349823 -2.318732 0 M V30 25 H 4.232528 1.555092 -0.972024 0 M V30 26 H 1.252364 0.716702 1.985835 0 M V30 27 H -0.808769 1.444404 -1.215163 0 M V30 28 H -3.555781 0.103756 -0.828655 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 19 M V30 5 1 5 6 M V30 6 1 5 7 M V30 7 1 5 15 M V30 8 1 6 20 M V30 9 1 7 8 M V30 10 1 7 21 M V30 11 1 7 22 M V30 12 1 8 9 M V30 13 1 8 14 M V30 14 1 9 10 M V30 15 1 9 23 M V30 16 1 10 11 M V30 17 1 10 24 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 26 M V30 23 1 15 16 M V30 24 1 15 17 M V30 25 1 15 18 M V30 26 1 17 27 M V30 27 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,818.370163

-65.064702

e1ea187ae01aba25d2886f794f2d11863ff9d78fd25db5726567811d8c747ef2

[H]OCC([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O.[H]OP(O)O[H]

[XYZ] 28 P2 H10 C8 I1 O7 O -0.644 0.959 2.562 P -1.317 0.913 1.256 O -0.854 1.760 0.152 O -2.905 1.213 1.453 C -1.185 -1.085 0.393 O -2.291 -1.963 0.689 C 0.176 -1.813 0.753 C 1.177 -0.789 0.287 C 1.678 -0.821 -1.023 C 2.598 0.141 -1.451 C 2.992 1.136 -0.620 C 2.623 1.212 0.763 I 3.348 2.916 1.831 C 1.688 0.277 1.124 P -1.557 -0.770 -1.462 O -1.688 -1.981 -2.202 O -0.397 0.148 -2.125 O -2.874 0.124 -1.447 H -3.650 1.427 0.908 H -2.235 -2.137 1.623 H 0.236 -1.975 1.866 H 0.279 -2.792 0.271 H 1.351 -1.619 -1.680 H 3.015 0.151 -2.477 H 3.612 2.004 -0.954 H 1.443 0.198 2.187 H -0.012 0.913 -1.647 H -2.885 0.882 -0.806[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -0.6435 0.9592 2.5617 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3167 0.9128 1.2557 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 1.7596 0.1524 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9054 1.2131 1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -1.0850 0.3928 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.2907 -1.9633 0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -1.8134 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 -0.7895 0.2875 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6781 -0.8215 -1.0233 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5984 0.1405 -1.4509 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9924 1.1355 -0.6201 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6230 1.2123 0.7630 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3476 2.9158 1.8311 I 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.2772 1.1242 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5568 -0.7703 -1.4617 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -1.9805 -2.2017 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3969 0.1477 -2.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 0.1238 -1.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 1.4267 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -2.1366 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -1.9753 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -2.7920 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -1.6192 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 0.1505 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 2.0041 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 0.1984 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 0.9133 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 0.8818 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 19 1 0 5 6 1 0 5 7 1 0 6 20 1 0 7 8 1 0 7 21 1 0 7 22 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 14 1 0 14 26 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 27 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.643543 0.959171 2.561717 0 VAL=1 M V30 2 P -1.316664 0.912784 1.255659 0 M V30 3 O -0.854409 1.759624 0.152405 0 VAL=1 M V30 4 O -2.905369 1.213123 1.452852 0 M V30 5 C -1.184522 -1.085036 0.392782 0 VAL=2 M V30 6 O -2.290678 -1.963324 0.689317 0 M V30 7 C 0.175988 -1.813352 0.752920 0 M V30 8 C 1.177085 -0.789482 0.287475 0 VAL=3 M V30 9 C 1.678107 -0.821489 -1.023348 0 VAL=3 M V30 10 C 2.598398 0.140502 -1.450927 0 VAL=3 M V30 11 C 2.992366 1.135536 -0.620143 0 VAL=3 M V30 12 C 2.623020 1.212282 0.763030 0 VAL=3 M V30 13 I 3.347587 2.915806 1.831128 0 M V30 14 C 1.687510 0.277186 1.124243 0 VAL=3 M V30 15 P -1.556815 -0.770276 -1.461719 0 M V30 16 O -1.688428 -1.980545 -2.201655 0 VAL=1 M V30 17 O -0.396911 0.147700 -2.124936 0 M V30 18 O -2.873880 0.123802 -1.446686 0 M V30 19 H -3.649831 1.426693 0.908453 0 M V30 20 H -2.234851 -2.136579 1.622923 0 M V30 21 H 0.235788 -1.975281 1.865835 0 M V30 22 H 0.279228 -2.791952 0.270620 0 M V30 23 H 1.351485 -1.619234 -1.679601 0 M V30 24 H 3.014724 0.150509 -2.477378 0 M V30 25 H 3.612188 2.004077 -0.953753 0 M V30 26 H 1.443357 0.198429 2.187038 0 M V30 27 H -0.011544 0.913296 -1.646997 0 M V30 28 H -2.885297 0.881775 -0.805987 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 19 M V30 5 1 5 6 M V30 6 1 5 7 M V30 7 1 6 20 M V30 8 1 7 8 M V30 9 1 7 21 M V30 10 1 7 22 M V30 11 1 8 9 M V30 12 1 8 14 M V30 13 1 9 10 M V30 14 1 9 23 M V30 15 1 10 11 M V30 16 1 10 24 M V30 17 1 11 12 M V30 18 1 11 25 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 26 M V30 22 1 15 16 M V30 23 1 15 17 M V30 24 1 15 18 M V30 25 1 17 27 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,818.274231

-64.995851

6cfa825c862e3c61eb317be379a4f6cb394a925048efa390d4fc9219ce16d317

[H]OCC([H])([H])C1C([H])C([H])C([H])C(I)C1[H].[H]OP(O)O.[H]OP(O)O[H]

[XYZ] 28 P2 H10 C8 I1 O7 O -0.946 1.141 2.701 P -1.428 1.056 1.263 O -0.860 1.946 0.159 O -3.097 1.195 1.160 C -1.215 -0.601 0.345 O -1.975 -1.636 1.007 C 0.225 -1.238 0.385 C 1.450 -0.582 -0.097 C 2.222 -0.859 -1.154 C 3.362 -0.109 -1.477 C 3.708 1.092 -0.780 C 3.043 1.311 0.430 I 3.357 2.791 1.952 C 1.894 0.461 0.732 P -1.845 -0.860 -1.420 O -1.236 -1.924 -2.260 O -1.630 0.616 -1.949 O -3.461 -1.063 -1.367 H -3.270 1.905 0.540 H -2.152 -1.542 1.948 H 0.390 -1.399 1.458 H 0.113 -2.230 0.066 H 2.034 -1.771 -1.725 H 4.111 -0.518 -2.139 H 4.511 1.757 -1.037 H 1.287 0.687 1.619 H -1.482 1.287 -1.210 H -3.711 -1.867 -0.835[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -0.9459 1.1408 2.7009 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4280 1.0560 1.2631 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.9458 0.1588 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0967 1.1953 1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 -0.6015 0.3446 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.9747 -1.6363 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 -1.2377 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -0.5822 -0.0974 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2218 -0.8590 -1.1538 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3619 -0.1095 -1.4771 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7081 1.0924 -0.7802 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0426 1.3111 0.4297 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3570 2.7915 1.9521 I 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 0.4605 0.7322 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8448 -0.8602 -1.4200 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -1.9242 -2.2603 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6298 0.6161 -1.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -1.0626 -1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 1.9054 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -1.5424 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.3993 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -2.2304 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -1.7706 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -0.5180 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 1.7572 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 0.6869 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 1.2872 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 -1.8671 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 19 1 0 5 6 1 0 5 7 1 0 6 20 1 0 7 8 1 0 7 21 1 0 7 22 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 14 1 0 14 26 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 27 1 0 18 28 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 26 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.945929 1.140765 2.700885 0 VAL=1 M V30 2 P -1.427965 1.056032 1.263131 0 M V30 3 O -0.859999 1.945819 0.158831 0 VAL=1 M V30 4 O -3.096703 1.195311 1.160275 0 M V30 5 C -1.215203 -0.601489 0.344606 0 VAL=2 M V30 6 O -1.974683 -1.636301 1.007239 0 M V30 7 C 0.224740 -1.237696 0.384831 0 M V30 8 C 1.449825 -0.582228 -0.097447 0 VAL=3 M V30 9 C 2.221789 -0.858997 -1.153828 0 VAL=3 M V30 10 C 3.361911 -0.109499 -1.477053 0 VAL=3 M V30 11 C 3.708141 1.092354 -0.780169 0 VAL=3 M V30 12 C 3.042580 1.311109 0.429675 0 VAL=3 M V30 13 I 3.357031 2.791498 1.952081 0 M V30 14 C 1.893642 0.460527 0.732194 0 VAL=3 M V30 15 P -1.844808 -0.860220 -1.419951 0 M V30 16 O -1.236045 -1.924218 -2.260254 0 VAL=1 M V30 17 O -1.629784 0.616118 -1.949360 0 M V30 18 O -3.461204 -1.062649 -1.367386 0 M V30 19 H -3.270409 1.905390 0.539635 0 M V30 20 H -2.152011 -1.542444 1.947954 0 M V30 21 H 0.389684 -1.399253 1.457744 0 M V30 22 H 0.113147 -2.230371 0.066361 0 M V30 23 H 2.034056 -1.770640 -1.724718 0 M V30 24 H 4.111391 -0.517982 -2.139043 0 M V30 25 H 4.510745 1.757199 -1.036857 0 M V30 26 H 1.287224 0.686879 1.618669 0 M V30 27 H -1.481697 1.287231 -1.210161 0 M V30 28 H -3.711150 -1.867083 -0.835000 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 19 M V30 5 1 5 6 M V30 6 1 5 7 M V30 7 1 6 20 M V30 8 1 7 8 M V30 9 1 7 21 M V30 10 1 7 22 M V30 11 1 8 9 M V30 12 1 8 14 M V30 13 1 9 10 M V30 14 1 9 23 M V30 15 1 10 11 M V30 16 1 10 24 M V30 17 1 11 12 M V30 18 1 11 25 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 26 M V30 22 1 15 16 M V30 23 1 15 17 M V30 24 1 15 18 M V30 25 1 17 27 M V30 26 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

-1

-1,818.306071

-64.996852