Datasets:

kjappelbaum

/

chemnlp-orbnet-denali

like 0

8bc344e35ae248c54eab0a216ec6a2b3ae1397052ab2122fa7bead6936fe05e8

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

[XYZ] 28 P2 H10 C8 I1 O7 O -1.045 1.139 2.352 P -2.010 0.791 1.253 O -2.414 1.761 0.145 O -3.405 0.133 1.815 C -1.316 -0.707 0.483 O -2.095 -1.868 0.679 C 0.103 -1.161 0.910 C 1.218 -0.382 0.369 C 1.919 -0.799 -0.844 C 2.805 0.010 -1.464 C 3.247 1.120 -0.831 C 2.787 1.395 0.471 I 3.601 2.757 1.771 C 1.736 0.738 1.011 P -1.313 -0.563 -1.326 O -0.988 -1.817 -2.022 O -0.457 0.643 -1.884 O -2.812 -0.204 -1.707 H -4.230 0.653 1.727 H -2.937 -1.707 1.115 H -0.092 -1.134 1.949 H 0.097 -2.125 0.483 H 1.672 -1.715 -1.243 H 3.118 -0.234 -2.437 H 4.012 1.825 -1.201 H 1.272 1.143 1.906 H -0.660 1.507 -1.491 H -3.381 0.428 -1.257[\XYZ]

[V2000] ChemNLP 3D 28 28 0 0 0 0 0 0 0 0999 V2000 -1.0448 1.1394 2.3523 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0096 0.7911 1.2531 P 0 0 0 0 0 4 0 0 0 0 0 0 -2.4144 1.7606 0.1448 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.4051 0.1334 1.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 -0.7069 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 -1.8682 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -1.1615 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -0.3825 0.3690 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9188 -0.7995 -0.8438 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8053 0.0098 -1.4645 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2474 1.1205 -0.8312 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7875 1.3950 0.4710 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6015 2.7566 1.7710 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 0.7381 1.0114 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3134 -0.5630 -1.3262 P 0 0 0 0 0 4 0 0 0 0 0 0 -0.9883 -1.8168 -2.0225 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4572 0.6428 -1.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 -0.2035 -1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 0.6526 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -1.7067 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 -1.1342 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 -2.1247 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 -1.7146 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -0.2337 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 1.8246 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 1.1433 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 1.5070 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 0.4275 -1.2574 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 2 5 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 28 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.044850 1.139360 2.352310 0 VAL=1 M V30 2 P -2.009613 0.791093 1.253126 0 VAL=4 M V30 3 O -2.414413 1.760648 0.144816 0 VAL=1 M V30 4 O -3.405129 0.133361 1.814519 0 M V30 5 C -1.316181 -0.706884 0.483243 0 M V30 6 O -2.094929 -1.868171 0.678646 0 M V30 7 C 0.103072 -1.161459 0.910247 0 M V30 8 C 1.217664 -0.382467 0.369044 0 VAL=3 M V30 9 C 1.918847 -0.799495 -0.843800 0 VAL=3 M V30 10 C 2.805306 0.009793 -1.464491 0 VAL=3 M V30 11 C 3.247384 1.120467 -0.831213 0 VAL=3 M V30 12 C 2.787489 1.394965 0.470978 0 VAL=3 M V30 13 I 3.601456 2.756571 1.771016 0 M V30 14 C 1.735684 0.738065 1.011365 0 VAL=3 M V30 15 P -1.313449 -0.562973 -1.326171 0 VAL=4 M V30 16 O -0.988324 -1.816770 -2.022470 0 VAL=1 M V30 17 O -0.457244 0.642845 -1.884210 0 M V30 18 O -2.811671 -0.203549 -1.707023 0 M V30 19 H -4.229653 0.652577 1.727339 0 M V30 20 H -2.937484 -1.706705 1.115069 0 M V30 21 H -0.092448 -1.134221 1.949193 0 M V30 22 H 0.096741 -2.124677 0.482646 0 M V30 23 H 1.671802 -1.714569 -1.243379 0 M V30 24 H 3.117618 -0.233671 -2.437383 0 M V30 25 H 4.012021 1.824579 -1.201262 0 M V30 26 H 1.272423 1.143306 1.905646 0 M V30 27 H -0.660183 1.506976 -1.490566 0 M V30 28 H -3.380655 0.427528 -1.257410 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 2 5 M V30 5 1 4 19 M V30 6 1 5 6 M V30 7 1 5 7 M V30 8 1 5 15 M V30 9 1 6 20 M V30 10 1 7 8 M V30 11 1 7 21 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 14 M V30 15 1 9 10 M V30 16 1 9 23 M V30 17 1 10 11 M V30 18 1 10 24 M V30 19 1 11 12 M V30 20 1 11 25 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 26 M V30 24 1 15 16 M V30 25 1 15 17 M V30 26 1 15 18 M V30 27 1 17 27 M V30 28 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

9eada86815a9ddd0a266a1f8864b82b048dac8bb363d9d7fa73992e502ab2130

[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 -1.164 0.366 2.923 P -1.578 0.682 1.495 O -1.242 2.003 0.795 O -3.322 0.701 1.367 C -1.242 -0.816 0.401 O -2.388 -1.757 0.451 C 0.161 -1.548 0.709 C 1.341 -0.816 0.344 C 2.103 -1.333 -0.747 C 3.334 -0.714 -1.078 C 3.795 0.422 -0.366 C 2.939 1.000 0.645 I 3.277 2.950 1.566 C 1.752 0.377 1.021 P -1.367 -0.337 -1.375 O -0.936 -1.332 -2.383 O -0.744 1.031 -1.724 O -2.961 -0.107 -1.435 H -3.626 1.533 0.954 H -3.263 -1.293 0.627 H 0.140 -1.779 1.838 H 0.193 -2.509 0.146 H 1.668 -2.164 -1.270 H 4.087 -1.154 -1.854 H 4.790 0.823 -0.527 H 1.038 0.669 1.846 H -0.856 1.755 -1.112 H -3.422 0.480 -0.841[\XYZ]

[V2000] ChemNLP 3D 28 27 0 0 0 0 0 0 0 0999 V2000 -1.1645 0.3660 2.9228 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5782 0.6816 1.4951 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 2.0025 0.7950 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.3221 0.7006 1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 -0.8163 0.4012 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3884 -1.7569 0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 -1.5480 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -0.8156 0.3444 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1029 -1.3329 -0.7470 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3336 -0.7138 -1.0777 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7951 0.4215 -0.3656 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9393 0.9996 0.6453 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2774 2.9502 1.5658 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 0.3774 1.0209 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3675 -0.3373 -1.3752 P 0 0 0 0 0 4 0 0 0 0 0 0 -0.9364 -1.3318 -2.3825 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7441 1.0309 -1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 -0.1070 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 1.5333 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -1.2934 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -1.7791 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -2.5088 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6678 -2.1644 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0871 -1.1541 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 0.8229 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 0.6690 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 1.7550 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 0.4796 -0.8409 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 -1.164471 0.365978 2.922765 0 VAL=1 M V30 2 P -1.578247 0.681645 1.495072 0 M V30 3 O -1.242350 2.002548 0.795047 0 VAL=1 M V30 4 O -3.322097 0.700648 1.367103 0 M V30 5 C -1.241610 -0.816266 0.401181 0 VAL=3 M V30 6 O -2.388367 -1.756937 0.450738 0 M V30 7 C 0.161252 -1.547998 0.709074 0 M V30 8 C 1.340708 -0.815594 0.344373 0 VAL=3 M V30 9 C 2.102869 -1.332856 -0.747036 0 VAL=3 M V30 10 C 3.333597 -0.713822 -1.077712 0 VAL=3 M V30 11 C 3.795077 0.421532 -0.365556 0 VAL=3 M V30 12 C 2.939344 0.999587 0.645270 0 VAL=3 M V30 13 I 3.277351 2.950159 1.565850 0 M V30 14 C 1.752401 0.377351 1.020928 0 VAL=3 M V30 15 P -1.367468 -0.337342 -1.375206 0 VAL=4 M V30 16 O -0.936424 -1.331754 -2.382506 0 VAL=1 M V30 17 O -0.744075 1.030856 -1.723714 0 M V30 18 O -2.961408 -0.107029 -1.434694 0 M V30 19 H -3.625594 1.533276 0.953756 0 M V30 20 H -3.262595 -1.293372 0.627046 0 M V30 21 H 0.140300 -1.779139 1.838295 0 M V30 22 H 0.192614 -2.508754 0.146365 0 M V30 23 H 1.667776 -2.164396 -1.269737 0 M V30 24 H 4.087111 -1.154103 -1.853913 0 M V30 25 H 4.789907 0.822856 -0.526587 0 M V30 26 H 1.037761 0.669048 1.846463 0 M V30 27 H -0.855599 1.755038 -1.112345 0 M V30 28 H -3.421885 0.479646 -0.840895 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]

a42e5a14acd36f044634e99b27e98996b314f05e52994ab6b29084552b4192f2

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

[XYZ] 28 P2 H10 C8 I1 O7 O -1.606 0.245 2.954 P -1.734 0.651 1.488 O -1.050 1.885 0.900 O -3.385 0.857 1.074 C -1.317 -0.876 0.493 O -2.309 -1.968 0.525 C 0.062 -1.498 0.934 C 1.196 -0.696 0.459 C 1.915 -1.139 -0.695 C 2.916 -0.361 -1.247 C 3.279 0.844 -0.596 C 2.613 1.322 0.510 I 3.485 2.930 1.603 C 1.658 0.509 1.081 P -1.309 -0.517 -1.389 O -0.966 -1.583 -2.359 O -0.574 0.928 -1.617 O -2.880 -0.117 -1.701 H -3.394 1.694 0.224 H -3.165 -1.555 0.703 H 0.091 -1.592 2.027 H -0.005 -2.487 0.500 H 1.631 -2.046 -1.227 H 3.555 -0.770 -2.111 H 4.109 1.398 -1.059 H 1.132 0.942 1.969 H -0.519 1.557 -0.813 H -3.475 0.323 -1.107[\XYZ]

[V2000] ChemNLP 3D 28 25 0 0 0 0 0 0 0 0999 V2000 -1.6056 0.2446 2.9536 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7336 0.6514 1.4879 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 1.8845 0.9001 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.3850 0.8571 1.0739 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3173 -0.8765 0.4932 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.3086 -1.9678 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -1.4979 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -0.6960 0.4591 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9150 -1.1388 -0.6950 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9156 -0.3608 -1.2469 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2792 0.8437 -0.5957 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6132 1.3223 0.5100 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4848 2.9305 1.6034 I 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 0.5086 1.0812 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3087 -0.5167 -1.3890 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -1.5834 -2.3593 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5743 0.9280 -1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -0.1169 -1.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 1.6936 0.2242 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.1645 -1.5549 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 -1.5916 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -2.4871 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -2.0459 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 -0.7697 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 1.3981 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 0.9424 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 1.5568 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 0.3225 -1.1066 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 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 25 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.605647 0.244596 2.953638 0 VAL=1 M V30 2 P -1.733625 0.651442 1.487891 0 M V30 3 O -1.050413 1.884512 0.900105 0 VAL=1 M V30 4 O -3.384998 0.857090 1.073924 0 VAL=1 M V30 5 C -1.317299 -0.876491 0.493201 0 VAL=2 M V30 6 O -2.308573 -1.967818 0.524702 0 M V30 7 C 0.061826 -1.497879 0.933528 0 M V30 8 C 1.195994 -0.696006 0.459122 0 VAL=3 M V30 9 C 1.915048 -1.138761 -0.694951 0 VAL=3 M V30 10 C 2.915646 -0.360787 -1.246856 0 VAL=3 M V30 11 C 3.279230 0.843693 -0.595708 0 VAL=3 M V30 12 C 2.613203 1.322278 0.509957 0 VAL=3 M V30 13 I 3.484814 2.930465 1.603386 0 M V30 14 C 1.658068 0.508557 1.081230 0 VAL=3 M V30 15 P -1.308702 -0.516696 -1.389015 0 M V30 16 O -0.965922 -1.583413 -2.359257 0 VAL=1 M V30 17 O -0.574258 0.928006 -1.617178 0 M V30 18 O -2.880464 -0.116897 -1.700810 0 M V30 19 H -3.393988 1.693599 0.224158 0 VAL=-1 M V30 20 H -3.164537 -1.554860 0.703128 0 M V30 21 H 0.091291 -1.591598 2.026692 0 M V30 22 H -0.004976 -2.487093 0.500333 0 M V30 23 H 1.631156 -2.045858 -1.227231 0 M V30 24 H 3.554929 -0.769750 -2.111426 0 M V30 25 H 4.108843 1.398134 -1.058735 0 M V30 26 H 1.132170 0.942381 1.968993 0 M V30 27 H -0.518917 1.556808 -0.812980 0 M V30 28 H -3.475301 0.322545 -1.106643 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 7 M V30 6 1 6 20 M V30 7 1 7 8 M V30 8 1 7 21 M V30 9 1 7 22 M V30 10 1 8 9 M V30 11 1 8 14 M V30 12 1 9 10 M V30 13 1 9 23 M V30 14 1 10 11 M V30 15 1 10 24 M V30 16 1 11 12 M V30 17 1 11 25 M V30 18 1 12 13 M V30 19 1 12 14 M V30 20 1 14 26 M V30 21 1 15 16 M V30 22 1 15 17 M V30 23 1 15 18 M V30 24 1 17 27 M V30 25 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

90a145fc9cfe7a8a6290005aab835e0716ae38f030db42d17eb68e974d79e8b2

[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 -1.614 0.621 2.792 P -1.646 0.732 1.299 O -0.962 1.892 0.657 O -3.282 0.902 0.805 C -1.290 -0.871 0.397 O -2.131 -1.850 0.972 C 0.150 -1.416 0.729 C 1.265 -0.552 0.195 C 1.830 -0.778 -1.029 C 2.998 -0.124 -1.416 C 3.471 0.910 -0.588 C 2.869 1.244 0.603 I 3.545 2.909 1.771 C 1.779 0.478 0.996 P -1.597 -0.705 -1.388 O -1.053 -1.738 -2.257 O -1.133 0.822 -1.754 O -3.245 -0.650 -1.579 H -3.352 1.825 0.236 H -3.084 -1.348 0.858 H 0.103 -1.386 1.823 H 0.189 -2.490 0.378 H 1.509 -1.607 -1.603 H 3.518 -0.344 -2.355 H 4.373 1.410 -0.817 H 1.409 0.754 1.957 H -0.979 1.315 -0.855 H -3.772 -0.075 -1.022[\XYZ]

[V2000] ChemNLP 3D 28 27 0 0 0 0 0 0 0 0999 V2000 -1.6142 0.6206 2.7918 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6463 0.7322 1.2987 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 1.8922 0.6566 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2823 0.9020 0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -0.8712 0.3973 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1310 -1.8504 0.9725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -1.4161 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -0.5521 0.1952 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8305 -0.7779 -1.0291 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9982 -0.1239 -1.4159 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4708 0.9098 -0.5883 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8693 1.2439 0.6028 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5449 2.9090 1.7705 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.4776 0.9964 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5965 -0.7055 -1.3883 P 0 0 0 0 0 4 0 0 0 0 0 0 -1.0535 -1.7379 -2.2570 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.1327 0.8220 -1.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 -0.6496 -1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 1.8250 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 -1.3485 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 -1.3859 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -2.4903 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -1.6068 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 -0.3442 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 1.4095 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 0.7539 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 1.3151 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7723 -0.0749 -1.0223 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 -1.614224 0.620597 2.791764 0 VAL=1 M V30 2 P -1.646258 0.732242 1.298654 0 M V30 3 O -0.962254 1.892230 0.656596 0 VAL=1 M V30 4 O -3.282327 0.901969 0.805282 0 M V30 5 C -1.289548 -0.871173 0.397313 0 VAL=3 M V30 6 O -2.131016 -1.850439 0.972497 0 M V30 7 C 0.150013 -1.416084 0.729122 0 M V30 8 C 1.265021 -0.552066 0.195181 0 VAL=3 M V30 9 C 1.830461 -0.777863 -1.029128 0 VAL=3 M V30 10 C 2.998219 -0.123881 -1.415910 0 VAL=3 M V30 11 C 3.470847 0.909782 -0.588273 0 VAL=3 M V30 12 C 2.869333 1.243948 0.602779 0 VAL=3 M V30 13 I 3.544923 2.908969 1.770505 0 M V30 14 C 1.779219 0.477582 0.996372 0 VAL=3 M V30 15 P -1.596503 -0.705498 -1.388280 0 VAL=4 M V30 16 O -1.053484 -1.737943 -2.256992 0 VAL=1 M V30 17 O -1.132654 0.821958 -1.753798 0 M V30 18 O -3.244552 -0.649565 -1.579063 0 M V30 19 H -3.351598 1.825028 0.235520 0 M V30 20 H -3.084269 -1.348494 0.857805 0 M V30 21 H 0.103408 -1.385861 1.823057 0 M V30 22 H 0.188820 -2.490308 0.377824 0 M V30 23 H 1.508739 -1.606769 -1.603060 0 M V30 24 H 3.518198 -0.344248 -2.354923 0 M V30 25 H 4.373113 1.409522 -0.817380 0 M V30 26 H 1.409429 0.753899 1.956508 0 M V30 27 H -0.979259 1.315079 -0.854911 0 M V30 28 H -3.772279 -0.074876 -1.022295 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]

9e4a9dfdee63b76e0e482d80eb5b33ea9045dbaa7094bde6b5ce6760f23cbbdc

[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 -1.626 2.122 0.964 P -1.694 0.643 1.158 O -1.181 -0.035 2.374 O -3.282 0.128 0.954 C -0.978 -0.154 -0.397 O -0.616 0.832 -1.350 C 0.225 -1.070 -0.103 C 1.406 -0.287 0.404 C 1.768 -0.312 1.749 C 2.866 0.410 2.190 C 3.616 1.168 1.299 C 3.257 1.204 -0.043 I 4.394 2.360 -1.411 C 2.160 0.478 -0.485 P -2.323 -1.072 -1.270 O -3.380 -0.257 -1.912 O -2.839 -2.307 -0.349 O -1.542 -1.983 -2.384 H -3.808 0.683 0.374 H -0.893 1.687 -0.977 H -0.083 -1.813 0.636 H 0.512 -1.591 -1.021 H 1.181 -0.889 2.454 H 3.146 0.388 3.239 H 4.475 1.730 1.649 H 1.879 0.508 -1.531 H -3.227 -2.054 0.494 H -1.552 -1.635 -3.275[\XYZ]

[V2000] ChemNLP 3D 28 27 0 0 0 0 0 0 0 0999 V2000 -1.6262 2.1217 0.9644 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6936 0.6432 1.1583 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -0.0349 2.3740 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2825 0.1284 0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -0.1536 -0.3972 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6158 0.8321 -1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 -1.0703 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -0.2869 0.4044 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7681 -0.3125 1.7487 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8662 0.4103 2.1899 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6158 1.1678 1.2993 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2565 1.2037 -0.0428 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3935 2.3596 -1.4106 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 0.4776 -0.4854 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3229 -1.0716 -1.2704 P 0 0 0 0 0 4 0 0 0 0 0 0 -3.3805 -0.2572 -1.9119 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.8390 -2.3069 -0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -1.9830 -2.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 0.6828 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 1.6872 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -1.8134 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -1.5911 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -0.8891 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 0.3877 3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 1.7298 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.5076 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 -2.0541 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -1.6352 -3.2751 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 -1.626200 2.121739 0.964403 0 VAL=1 M V30 2 P -1.693644 0.643219 1.158338 0 M V30 3 O -1.181362 -0.034892 2.374006 0 VAL=1 M V30 4 O -3.282493 0.128447 0.954479 0 M V30 5 C -0.977558 -0.153633 -0.397235 0 VAL=3 M V30 6 O -0.615751 0.832077 -1.349575 0 M V30 7 C 0.225145 -1.070276 -0.102969 0 M V30 8 C 1.406431 -0.286910 0.404442 0 VAL=3 M V30 9 C 1.768126 -0.312493 1.748719 0 VAL=3 M V30 10 C 2.866184 0.410302 2.189880 0 VAL=3 M V30 11 C 3.615791 1.167769 1.299252 0 VAL=3 M V30 12 C 3.256543 1.203679 -0.042828 0 VAL=3 M V30 13 I 4.393519 2.359563 -1.410613 0 M V30 14 C 2.159780 0.477642 -0.485362 0 VAL=3 M V30 15 P -2.322925 -1.071552 -1.270364 0 VAL=4 M V30 16 O -3.380478 -0.257227 -1.911887 0 VAL=1 M V30 17 O -2.838959 -2.306870 -0.348730 0 M V30 18 O -1.542283 -1.983021 -2.384370 0 M V30 19 H -3.808367 0.682771 0.374448 0 M V30 20 H -0.893412 1.687248 -0.977397 0 M V30 21 H -0.082674 -1.813442 0.635794 0 M V30 22 H 0.511857 -1.591084 -1.021281 0 M V30 23 H 1.181448 -0.889056 2.453978 0 M V30 24 H 3.145523 0.387722 3.238522 0 M V30 25 H 4.474579 1.729797 1.648881 0 M V30 26 H 1.879224 0.507622 -1.530932 0 M V30 27 H -3.227134 -2.054139 0.494243 0 M V30 28 H -1.552177 -1.635238 -3.275074 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]

b85212b1c202e746b58177e06dbbc4c2146c2e6b21ad4b0447ea2e5e8bcd6f36

[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 -1.870 2.114 1.140 P -1.953 0.610 1.188 O -1.530 -0.136 2.383 O -3.564 0.115 0.812 C -1.308 -0.041 -0.451 O -1.192 1.071 -1.337 C 0.150 -0.774 -0.354 C 1.439 -0.077 0.169 C 1.972 -0.501 1.404 C 3.104 0.108 1.880 C 3.851 1.061 1.127 C 3.416 1.385 -0.184 I 4.723 2.456 -1.352 C 2.258 0.776 -0.646 P -2.586 -1.234 -1.242 O -3.748 -0.854 -2.064 O -2.942 -2.131 0.084 O -1.634 -2.350 -1.962 H -3.976 0.438 -0.014 H -1.710 1.792 -0.938 H -0.054 -1.530 0.388 H 0.472 -1.201 -1.322 H 1.434 -1.424 1.854 H 3.589 -0.236 2.860 H 4.813 1.497 1.340 H 1.853 0.979 -1.647 H -3.103 -1.828 0.972 H -1.836 -2.945 -2.725[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -1.8695 2.1139 1.1403 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9530 0.6102 1.1876 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 -0.1359 2.3830 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.5643 0.1150 0.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -0.0409 -0.4506 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.1922 1.0709 -1.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -0.7741 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -0.0770 0.1687 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9717 -0.5009 1.4038 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1042 0.1079 1.8803 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8506 1.0606 1.1274 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4158 1.3851 -0.1844 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7227 2.4561 -1.3520 I 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 0.7764 -0.6465 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5856 -1.2342 -1.2423 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7479 -0.8537 -2.0641 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9418 -2.1307 0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -2.3500 -1.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9761 0.4384 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 1.7923 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 -1.5301 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -1.2010 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -1.4241 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 -0.2362 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8133 1.4971 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 0.9789 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 -1.8278 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -2.9454 -2.7251 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 -1.869523 2.113874 1.140349 0 VAL=1 M V30 2 P -1.952992 0.610250 1.187582 0 M V30 3 O -1.529826 -0.135898 2.383046 0 VAL=1 M V30 4 O -3.564315 0.115030 0.812414 0 M V30 5 C -1.308435 -0.040932 -0.450626 0 VAL=2 M V30 6 O -1.192228 1.070936 -1.337262 0 M V30 7 C 0.149958 -0.774086 -0.354208 0 M V30 8 C 1.439396 -0.076951 0.168655 0 VAL=3 M V30 9 C 1.971718 -0.500945 1.403846 0 VAL=3 M V30 10 C 3.104170 0.107867 1.880288 0 VAL=3 M V30 11 C 3.850571 1.060622 1.127379 0 VAL=3 M V30 12 C 3.415835 1.385148 -0.184427 0 VAL=3 M V30 13 I 4.722743 2.456120 -1.351992 0 M V30 14 C 2.257890 0.776374 -0.646490 0 VAL=3 M V30 15 P -2.585630 -1.234175 -1.242302 0 M V30 16 O -3.747885 -0.853686 -2.064100 0 VAL=1 M V30 17 O -2.941802 -2.130695 0.083803 0 M V30 18 O -1.634272 -2.350039 -1.962299 0 M V30 19 H -3.976094 0.438438 -0.014067 0 M V30 20 H -1.710367 1.792279 -0.937927 0 M V30 21 H -0.054288 -1.530067 0.387514 0 M V30 22 H 0.472164 -1.200979 -1.322384 0 M V30 23 H 1.434238 -1.424104 1.854197 0 M V30 24 H 3.588694 -0.236159 2.859801 0 M V30 25 H 4.813258 1.497136 1.340219 0 M V30 26 H 1.852931 0.978870 -1.646736 0 M V30 27 H -3.102603 -1.827783 0.971704 0 M V30 28 H -1.835939 -2.945403 -2.725112 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]

ff4aba554087776030bd3af0062eb424c8cbcdb1f84c5d5cbbd04e717e9d84bc

[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 -1.584 2.311 0.504 P -1.593 0.910 1.053 O -0.743 0.658 2.279 O -3.085 0.170 1.226 C -0.916 -0.284 -0.278 O -0.403 0.500 -1.310 C 0.208 -1.349 0.320 C 1.580 -0.740 0.600 C 2.128 -0.708 1.850 C 3.159 0.254 2.209 C 3.741 0.968 1.216 C 3.218 0.952 -0.063 I 4.154 2.427 -1.349 C 2.182 0.146 -0.334 P -2.199 -1.090 -1.362 O -3.019 0.031 -1.885 O -3.190 -2.327 -0.822 O -1.670 -2.096 -2.509 H -3.585 0.505 0.530 H -0.939 1.371 -1.368 H -0.311 -1.704 1.191 H 0.220 -2.098 -0.467 H 1.815 -1.351 2.685 H 3.272 0.568 3.240 H 4.502 1.692 1.575 H 1.544 0.211 -1.281 H -3.854 -2.235 -0.087 H -1.727 -1.799 -3.445[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -1.5840 2.3107 0.5038 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5930 0.9104 1.0532 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6583 2.2791 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0852 0.1698 1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -0.2842 -0.2781 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.4029 0.4996 -1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -1.3491 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 -0.7397 0.5998 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1282 -0.7083 1.8496 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1590 0.2542 2.2089 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7409 0.9676 1.2157 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2178 0.9524 -0.0628 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1540 2.4274 -1.3495 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 0.1459 -0.3343 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1991 -1.0904 -1.3625 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 0.0314 -1.8853 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.1903 -2.3265 -0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -2.0957 -2.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 0.5054 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 1.3714 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -1.7040 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -2.0982 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -1.3507 2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 0.5683 3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 1.6923 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 0.2105 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 -2.2350 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -1.7987 -3.4453 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 -1.584012 2.310696 0.503841 0 VAL=1 M V30 2 P -1.593022 0.910412 1.053214 0 M V30 3 O -0.743131 0.658332 2.279072 0 VAL=1 M V30 4 O -3.085188 0.169841 1.225822 0 M V30 5 C -0.915570 -0.284178 -0.278069 0 VAL=2 M V30 6 O -0.402852 0.499551 -1.309663 0 M V30 7 C 0.208429 -1.349148 0.319628 0 M V30 8 C 1.580077 -0.739732 0.599812 0 VAL=3 M V30 9 C 2.128178 -0.708324 1.849567 0 VAL=3 M V30 10 C 3.159000 0.254192 2.208853 0 VAL=3 M V30 11 C 3.740855 0.967616 1.215660 0 VAL=3 M V30 12 C 3.217824 0.952431 -0.062803 0 VAL=3 M V30 13 I 4.154010 2.427390 -1.349457 0 M V30 14 C 2.181924 0.145903 -0.334279 0 VAL=3 M V30 15 P -2.199052 -1.090411 -1.362460 0 M V30 16 O -3.018766 0.031365 -1.885344 0 VAL=1 M V30 17 O -3.190311 -2.326506 -0.822152 0 M V30 18 O -1.670491 -2.095665 -2.508984 0 M V30 19 H -3.584696 0.505437 0.529700 0 M V30 20 H -0.938845 1.371438 -1.368305 0 M V30 21 H -0.310816 -1.703964 1.190800 0 M V30 22 H 0.220053 -2.098220 -0.466859 0 M V30 23 H 1.814776 -1.350677 2.684851 0 M V30 24 H 3.272159 0.568309 3.240201 0 M V30 25 H 4.502436 1.692314 1.575423 0 M V30 26 H 1.543664 0.210525 -1.280799 0 M V30 27 H -3.853612 -2.235000 -0.087029 0 M V30 28 H -1.727204 -1.798673 -3.445257 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]

3ef2f80e801a0e6e66c7cfc7165ba9c6cc631046df44d867d4a870d4f62b2965

[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 -1.054 2.013 1.260 P -1.882 0.787 1.092 O -1.941 -0.180 2.261 O -3.363 1.113 0.499 C -1.031 -0.113 -0.421 O -0.913 0.936 -1.317 C 0.294 -1.044 -0.258 C 1.634 -0.434 0.190 C 2.023 -0.577 1.535 C 3.042 0.226 2.054 C 3.776 0.908 1.132 C 3.477 0.941 -0.241 I 4.377 2.451 -1.342 C 2.381 0.280 -0.707 P -2.352 -1.221 -1.145 O -3.640 -0.735 -1.727 O -2.611 -2.335 -0.033 O -1.439 -1.965 -2.254 H -3.729 0.559 -0.218 H -1.088 1.835 -0.869 H 0.007 -1.716 0.566 H 0.402 -1.762 -1.077 H 1.460 -1.147 2.261 H 3.578 0.022 3.040 H 4.600 1.512 1.440 H 2.118 0.435 -1.793 H -2.565 -2.320 0.948 H -1.770 -2.418 -3.043[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -1.0544 2.0126 1.2603 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.8819 0.7871 1.0918 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -0.1802 2.2612 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.3628 1.1134 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -0.1134 -0.4213 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.9129 0.9355 -1.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -1.0440 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -0.4338 0.1898 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0230 -0.5772 1.5351 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0418 0.2256 2.0536 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7758 0.9084 1.1318 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4771 0.9412 -0.2412 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3770 2.4513 -1.3421 I 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.2797 -0.7070 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3515 -1.2205 -1.1446 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 -0.7349 -1.7269 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6114 -2.3347 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 -1.9646 -2.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 0.5595 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 1.8352 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -1.7159 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -1.7621 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -1.1467 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 0.0220 3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 1.5120 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 0.4347 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 -2.3201 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 -2.4183 -3.0431 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 -1.054440 2.012556 1.260324 0 VAL=1 M V30 2 P -1.881862 0.787127 1.091756 0 M V30 3 O -1.941086 -0.180190 2.261207 0 VAL=1 M V30 4 O -3.362799 1.113379 0.498980 0 M V30 5 C -1.030915 -0.113422 -0.421320 0 VAL=2 M V30 6 O -0.912858 0.935503 -1.316914 0 M V30 7 C 0.293883 -1.043951 -0.258143 0 M V30 8 C 1.634151 -0.433820 0.189824 0 VAL=3 M V30 9 C 2.023013 -0.577224 1.535118 0 VAL=3 M V30 10 C 3.041803 0.225595 2.053649 0 VAL=3 M V30 11 C 3.775799 0.908438 1.131775 0 VAL=3 M V30 12 C 3.477089 0.941217 -0.241236 0 VAL=3 M V30 13 I 4.377031 2.451326 -1.342146 0 M V30 14 C 2.380953 0.279708 -0.706973 0 VAL=3 M V30 15 P -2.351542 -1.220524 -1.144610 0 M V30 16 O -3.640012 -0.734903 -1.726923 0 VAL=1 M V30 17 O -2.611395 -2.334733 -0.033416 0 M V30 18 O -1.438979 -1.964629 -2.253663 0 M V30 19 H -3.728971 0.559491 -0.218472 0 M V30 20 H -1.088242 1.835216 -0.869189 0 M V30 21 H 0.007327 -1.715923 0.566180 0 M V30 22 H 0.402089 -1.762086 -1.077281 0 M V30 23 H 1.459995 -1.146713 2.261155 0 M V30 24 H 3.578376 0.021952 3.040093 0 M V30 25 H 4.600426 1.511983 1.440151 0 M V30 26 H 2.117748 0.434703 -1.792610 0 M V30 27 H -2.565269 -2.320149 0.947589 0 M V30 28 H -1.770183 -2.418270 -3.043121 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]

903ebb451077c9735055c9da75c66455c986050e898691fc051c4bc2b3369d60

[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 -1.417 2.325 0.693 P -1.482 0.857 1.016 O -0.962 0.244 2.289 O -3.078 0.330 0.933 C -0.879 -0.213 -0.475 O -0.535 0.610 -1.601 C 0.277 -1.184 -0.113 C 1.469 -0.487 0.456 C 1.894 -0.691 1.775 C 3.094 -0.088 2.188 C 3.710 0.769 1.306 C 3.322 0.988 -0.003 I 4.203 2.483 -1.335 C 2.212 0.249 -0.419 P -2.312 -1.086 -1.262 O -3.199 -0.257 -2.117 O -3.213 -2.095 -0.157 O -1.584 -2.343 -2.165 H -3.643 0.944 0.401 H -0.535 1.561 -1.323 H -0.227 -1.801 0.678 H 0.625 -1.799 -0.996 H 1.312 -1.221 2.497 H 3.503 -0.250 3.166 H 4.476 1.428 1.709 H 1.687 0.327 -1.435 H -3.509 -1.615 0.678 H -1.759 -2.266 -3.186[\XYZ]

[V2000] ChemNLP 3D 28 27 0 0 0 0 0 0 0 0999 V2000 -1.4173 2.3253 0.6932 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4825 0.8574 1.0158 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 0.2444 2.2893 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0783 0.3301 0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -0.2128 -0.4750 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5348 0.6095 -1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -1.1837 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -0.4873 0.4562 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8942 -0.6915 1.7746 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0939 -0.0876 2.1879 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7102 0.7693 1.3062 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3224 0.9878 -0.0026 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2028 2.4829 -1.3353 I 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 0.2491 -0.4194 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3120 -1.0862 -1.2619 P 0 0 0 0 0 4 0 0 0 0 0 0 -3.1993 -0.2571 -2.1172 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2132 -2.0953 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -2.3426 -2.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 0.9438 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 1.5609 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 -1.8011 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -1.7992 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -1.2213 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 -0.2500 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 1.4282 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 0.3266 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -1.6148 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 -2.2655 -3.1861 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 -1.417294 2.325329 0.693158 0 VAL=1 M V30 2 P -1.482469 0.857403 1.015772 0 M V30 3 O -0.961945 0.244431 2.289313 0 VAL=1 M V30 4 O -3.078257 0.330070 0.932622 0 M V30 5 C -0.878981 -0.212836 -0.474977 0 VAL=3 M V30 6 O -0.534813 0.609508 -1.601097 0 M V30 7 C 0.276971 -1.183652 -0.112640 0 M V30 8 C 1.468907 -0.487279 0.456192 0 VAL=3 M V30 9 C 1.894228 -0.691457 1.774620 0 VAL=3 M V30 10 C 3.093884 -0.087569 2.187943 0 VAL=3 M V30 11 C 3.710222 0.769266 1.306227 0 VAL=3 M V30 12 C 3.322428 0.987779 -0.002592 0 VAL=3 M V30 13 I 4.202834 2.482857 -1.335288 0 M V30 14 C 2.211787 0.249129 -0.419395 0 VAL=3 M V30 15 P -2.311970 -1.086174 -1.261920 0 VAL=4 M V30 16 O -3.199298 -0.257121 -2.117192 0 VAL=1 M V30 17 O -3.213237 -2.095316 -0.157168 0 M V30 18 O -1.584068 -2.342568 -2.164581 0 M V30 19 H -3.642686 0.943831 0.400817 0 M V30 20 H -0.535129 1.560898 -1.323123 0 M V30 21 H -0.226827 -1.801104 0.678383 0 M V30 22 H 0.625247 -1.799200 -0.996045 0 M V30 23 H 1.312127 -1.221250 2.496881 0 M V30 24 H 3.502759 -0.250018 3.166033 0 M V30 25 H 4.476190 1.428208 1.709126 0 M V30 26 H 1.687287 0.326553 -1.435008 0 M V30 27 H -3.509026 -1.614819 0.677585 0 M V30 28 H -1.758857 -2.265517 -3.186093 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]

d815f007f011ba1ad0428a611dff2dc2fefb3a278b5bf147d87acdf1a55b5545

[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 -1.828 2.113 0.984 P -1.771 0.628 1.194 O -1.235 0.006 2.441 O -3.303 -0.022 0.959 C -1.019 -0.123 -0.364 O -0.673 0.899 -1.298 C 0.213 -1.019 -0.081 C 1.402 -0.238 0.404 C 1.752 -0.255 1.747 C 2.884 0.419 2.171 C 3.637 1.155 1.283 C 3.293 1.217 -0.072 I 4.452 2.350 -1.430 C 2.184 0.500 -0.498 P -2.341 -1.067 -1.267 O -3.431 -0.273 -1.891 O -2.796 -2.378 -0.407 O -1.494 -1.913 -2.397 H -3.860 0.544 0.408 H -1.009 1.738 -0.920 H -0.078 -1.772 0.672 H 0.502 -1.558 -0.992 H 1.131 -0.785 2.457 H 3.199 0.357 3.199 H 4.508 1.693 1.638 H 1.882 0.526 -1.536 H -3.214 -2.153 0.423 H -1.510 -1.535 -3.270[\XYZ]

[V2000] ChemNLP 3D 28 27 0 0 0 0 0 0 0 0999 V2000 -1.8277 2.1127 0.9845 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7710 0.6283 1.1943 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 0.0061 2.4406 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.3029 -0.0217 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -0.1234 -0.3643 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6727 0.8992 -1.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -1.0186 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 -0.2376 0.4036 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7517 -0.2552 1.7474 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8838 0.4189 2.1710 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6373 1.1553 1.2831 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2933 1.2166 -0.0715 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4518 2.3496 -1.4297 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 0.4995 -0.4980 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3406 -1.0669 -1.2673 P 0 0 0 0 0 4 0 0 0 0 0 0 -3.4311 -0.2730 -1.8910 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7962 -2.3782 -0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -1.9133 -2.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 0.5442 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 1.7382 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 -1.7721 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -1.5581 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -0.7849 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 0.3571 3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 1.6926 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 0.5256 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -2.1525 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 -1.5354 -3.2701 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 -1.827743 2.112682 0.984481 0 VAL=1 M V30 2 P -1.770988 0.628261 1.194343 0 M V30 3 O -1.235316 0.006140 2.440623 0 VAL=1 M V30 4 O -3.302911 -0.021670 0.958574 0 M V30 5 C -1.019179 -0.123366 -0.364301 0 VAL=3 M V30 6 O -0.672735 0.899236 -1.298138 0 M V30 7 C 0.213354 -1.018554 -0.081451 0 M V30 8 C 1.401610 -0.237637 0.403571 0 VAL=3 M V30 9 C 1.751679 -0.255156 1.747376 0 VAL=3 M V30 10 C 2.883770 0.418888 2.171014 0 VAL=3 M V30 11 C 3.637257 1.155299 1.283066 0 VAL=3 M V30 12 C 3.293255 1.216566 -0.071522 0 VAL=3 M V30 13 I 4.451801 2.349574 -1.429740 0 M V30 14 C 2.183987 0.499529 -0.497951 0 VAL=3 M V30 15 P -2.340636 -1.066854 -1.267330 0 VAL=4 M V30 16 O -3.431111 -0.272995 -1.890975 0 VAL=1 M V30 17 O -2.796197 -2.378185 -0.407392 0 M V30 18 O -1.493864 -1.913315 -2.396969 0 M V30 19 H -3.859697 0.544241 0.408035 0 M V30 20 H -1.009041 1.738243 -0.920101 0 M V30 21 H -0.078082 -1.772136 0.672043 0 M V30 22 H 0.502235 -1.558072 -0.992327 0 M V30 23 H 1.131007 -0.784886 2.456930 0 M V30 24 H 3.199452 0.357143 3.198529 0 M V30 25 H 4.507683 1.692646 1.638301 0 M V30 26 H 1.881642 0.525551 -1.536154 0 M V30 27 H -3.214327 -2.152502 0.423384 0 M V30 28 H -1.509812 -1.535423 -3.270100 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]

a4e2a77a7801ada6b32de3a72a78008380f6ffaa343f7e68358a400ecfc2103c

[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 -1.851 2.030 1.137 P -1.836 0.559 1.317 O -1.289 -0.151 2.521 O -3.376 -0.098 0.929 C -0.938 -0.157 -0.218 O -0.491 0.908 -1.025 C 0.218 -1.119 0.100 C 1.399 -0.278 0.506 C 1.710 -0.140 1.868 C 2.775 0.679 2.300 C 3.498 1.401 1.339 C 3.215 1.230 -0.027 I 4.397 2.273 -1.527 C 2.180 0.400 -0.454 P -2.206 -0.937 -1.353 O -3.248 -0.094 -1.978 O -2.751 -2.350 -0.614 O -1.243 -1.636 -2.546 H -3.844 0.393 0.262 H -0.779 1.713 -0.578 H -0.110 -1.751 0.948 H 0.425 -1.701 -0.770 H 1.192 -0.735 2.597 H 3.026 0.857 3.379 H 4.298 2.061 1.709 H 2.022 0.274 -1.563 H -3.212 -2.234 0.249 H -1.337 -1.118 -3.380[\XYZ]

[V2000] ChemNLP 3D 28 26 0 0 0 0 0 0 0 0999 V2000 -1.8510 2.0301 1.1366 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.8359 0.5591 1.3172 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -0.1511 2.5206 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.3756 -0.0981 0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -0.1565 -0.2175 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.4909 0.9084 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -1.1187 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -0.2782 0.5062 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7096 -0.1397 1.8681 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7748 0.6789 2.3004 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4979 1.4013 1.3392 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2146 1.2301 -0.0266 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3968 2.2726 -1.5274 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 0.4002 -0.4536 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2059 -0.9370 -1.3534 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 -0.0941 -1.9775 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7514 -2.3502 -0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -1.6361 -2.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 0.3929 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 1.7129 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 -1.7507 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -1.7014 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -0.7351 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 0.8573 3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 2.0608 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 0.2739 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -2.2336 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 -1.1182 -3.3797 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 -1.851029 2.030066 1.136624 0 VAL=1 M V30 2 P -1.835927 0.559143 1.317221 0 M V30 3 O -1.289105 -0.151083 2.520563 0 VAL=1 M V30 4 O -3.375559 -0.098125 0.929255 0 M V30 5 C -0.937994 -0.156537 -0.217515 0 VAL=2 M V30 6 O -0.490941 0.908355 -1.024927 0 M V30 7 C 0.217954 -1.118668 0.100456 0 M V30 8 C 1.399061 -0.278216 0.506185 0 VAL=3 M V30 9 C 1.709567 -0.139693 1.868064 0 VAL=3 M V30 10 C 2.774764 0.678894 2.300438 0 VAL=3 M V30 11 C 3.497949 1.401259 1.339154 0 VAL=3 M V30 12 C 3.214581 1.230111 -0.026554 0 VAL=3 M V30 13 I 4.396758 2.272624 -1.527389 0 M V30 14 C 2.179617 0.400152 -0.453553 0 VAL=3 M V30 15 P -2.205916 -0.937006 -1.353436 0 M V30 16 O -3.247658 -0.094134 -1.977544 0 VAL=1 M V30 17 O -2.751379 -2.350218 -0.613695 0 M V30 18 O -1.242968 -1.636088 -2.546214 0 M V30 19 H -3.843987 0.392921 0.261739 0 M V30 20 H -0.778965 1.712915 -0.578376 0 M V30 21 H -0.109825 -1.750657 0.947865 0 M V30 22 H 0.424845 -1.701399 -0.770321 0 M V30 23 H 1.191896 -0.735061 2.596672 0 M V30 24 H 3.025561 0.857262 3.379355 0 M V30 25 H 4.298188 2.060828 1.708950 0 M V30 26 H 2.022276 0.273930 -1.562974 0 M V30 27 H -3.212373 -2.233645 0.249315 0 M V30 28 H -1.337332 -1.118199 -3.379734 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]

3cdddc2523a8d4541e5061516bb1234529941a2b7293f1f2de7efde653d36807

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O -0.191 0.020 -2.680 P 0.354 -0.432 -1.410 N 1.980 -0.266 -1.287 C 2.897 -0.766 -0.262 C 2.613 -0.221 1.134 Cl 2.222 1.513 1.095 O 0.087 -1.868 -0.867 C -1.011 -2.531 -0.216 C -1.982 -1.474 0.300 C -1.220 -0.329 0.962 N -0.573 0.567 -0.045 C -1.513 1.608 -0.574 C -1.207 2.957 0.053 Cl -1.232 2.854 1.824 H 2.336 0.528 -1.803 H 2.837 -1.857 -0.236 H 3.899 -0.474 -0.587 H 3.492 -0.362 1.764 H 1.769 -0.744 1.585 H -0.580 -3.118 0.601 H -1.484 -3.197 -0.944 H -2.652 -1.927 1.033 H -2.587 -1.089 -0.526 H -0.426 -0.721 1.604 H -1.880 0.293 1.570 H 0.163 1.078 0.471 H -2.534 1.295 -0.353 H -1.398 1.675 -1.657 H -1.960 3.678 -0.267 H -0.222 3.310 -0.255[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.1905 0.0200 -2.6801 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3540 -0.4316 -1.4098 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -0.2660 -1.2873 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 -0.7658 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -0.2215 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 1.5134 1.0946 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -1.8679 -0.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -2.5308 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 -1.4736 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -0.3289 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 0.5668 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 1.6084 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 2.9565 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 2.8535 1.8240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 0.5282 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 -1.8574 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -0.4743 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -0.3616 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -0.7442 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 -3.1182 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 -3.1969 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 -1.9273 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -1.0892 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -0.7208 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 0.2931 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 1.0784 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 1.2947 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 1.6750 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 3.6780 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 3.3098 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.190528 0.020020 -2.680145 0 VAL=1 M V30 2 P 0.354033 -0.431630 -1.409821 0 M V30 3 N 1.980192 -0.266005 -1.287265 0 M V30 4 C 2.897242 -0.765822 -0.261616 0 M V30 5 C 2.613391 -0.221488 1.133504 0 M V30 6 Cl 2.222045 1.513408 1.094578 0 M V30 7 O 0.086899 -1.867884 -0.866548 0 M V30 8 C -1.011315 -2.530803 -0.216143 0 M V30 9 C -1.981891 -1.473628 0.299735 0 M V30 10 C -1.219750 -0.328897 0.961833 0 M V30 11 N -0.572543 0.566753 -0.045192 0 M V30 12 C -1.512634 1.608396 -0.573598 0 M V30 13 C -1.207153 2.956527 0.052841 0 M V30 14 Cl -1.232020 2.853537 1.823995 0 M V30 15 H 2.336378 0.528226 -1.802692 0 M V30 16 H 2.837180 -1.857419 -0.236198 0 M V30 17 H 3.898540 -0.474278 -0.587171 0 M V30 18 H 3.491692 -0.361550 1.764346 0 M V30 19 H 1.768961 -0.744194 1.585431 0 M V30 20 H -0.579998 -3.118151 0.601039 0 M V30 21 H -1.483524 -3.196862 -0.943864 0 M V30 22 H -2.651671 -1.927266 1.033333 0 M V30 23 H -2.586835 -1.089213 -0.525552 0 M V30 24 H -0.426178 -0.720759 1.604010 0 M V30 25 H -1.879937 0.293113 1.570360 0 M V30 26 H 0.163042 1.078360 0.471451 0 M V30 27 H -2.534315 1.294713 -0.353214 0 M V30 28 H -1.397634 1.674998 -1.656787 0 M V30 29 H -1.959749 3.677995 -0.267476 0 M V30 30 H -0.221921 3.309802 -0.255406 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

987bdefb8548c4e6704bb9c6136014b606c2513e22b5f16975982bc8467bb620

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O -0.539 -0.361 -2.798 P 0.272 -0.486 -1.584 N 1.753 0.161 -1.503 C 2.883 -0.226 -0.674 C 2.611 -0.315 0.860 Cl 1.862 1.261 1.449 O 0.413 -1.788 -0.652 C -0.443 -2.504 0.329 C -1.856 -2.006 0.253 C -2.077 -0.405 0.354 N -0.736 0.324 -0.056 C -1.068 1.769 -0.464 C -0.325 2.845 0.297 Cl -1.103 3.257 1.873 H 2.083 0.765 -2.244 H 3.305 -1.191 -0.946 H 3.642 0.466 -1.012 H 3.522 -0.374 1.409 H 1.901 -1.115 1.062 H -0.049 -2.431 1.334 H -0.364 -3.572 0.085 H -2.374 -2.463 1.079 H -2.389 -2.407 -0.631 H -2.291 0.003 1.310 H -2.760 -0.129 -0.459 H -0.128 0.355 0.733 H -2.100 2.001 -0.279 H -0.850 1.724 -1.534 H -0.335 3.768 -0.238 H 0.740 2.551 0.356[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.5393 -0.3612 -2.7985 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2719 -0.4855 -1.5836 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 0.1613 -1.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 -0.2260 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -0.3145 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 1.2613 1.4492 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -1.7876 -0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 -2.5044 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -2.0061 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -0.4052 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 0.3235 -0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.7685 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 2.8447 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 3.2572 1.8729 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 0.7654 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 -1.1905 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.4660 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -0.3742 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 -1.1149 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -2.4315 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 -3.5716 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -2.4633 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -2.4070 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2911 0.0033 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -0.1292 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 0.3553 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 2.0013 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.7240 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 3.7682 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 2.5515 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.539310 -0.361244 -2.798467 0 VAL=1 M V30 2 P 0.271922 -0.485532 -1.583575 0 M V30 3 N 1.753268 0.161266 -1.503104 0 M V30 4 C 2.882810 -0.226005 -0.674444 0 M V30 5 C 2.610599 -0.314536 0.860296 0 M V30 6 Cl 1.861593 1.261265 1.449210 0 M V30 7 O 0.412671 -1.787563 -0.651634 0 M V30 8 C -0.442649 -2.504414 0.329397 0 M V30 9 C -1.856128 -2.006127 0.252573 0 M V30 10 C -2.076612 -0.405181 0.353996 0 M V30 11 N -0.736194 0.323545 -0.056306 0 M V30 12 C -1.067974 1.768508 -0.463811 0 M V30 13 C -0.324635 2.844744 0.297162 0 M V30 14 Cl -1.102880 3.257232 1.872924 0 M V30 15 H 2.083243 0.765352 -2.244321 0 M V30 16 H 3.305388 -1.190520 -0.945801 0 M V30 17 H 3.641700 0.465989 -1.012210 0 M V30 18 H 3.521575 -0.374235 1.408746 0 M V30 19 H 1.901439 -1.114865 1.061667 0 M V30 20 H -0.048967 -2.431495 1.334134 0 M V30 21 H -0.363692 -3.571601 0.084975 0 M V30 22 H -2.373983 -2.463264 1.079271 0 M V30 23 H -2.389464 -2.407043 -0.630724 0 M V30 24 H -2.291149 0.003275 1.310405 0 M V30 25 H -2.760382 -0.129220 -0.458885 0 M V30 26 H -0.128145 0.355296 0.733038 0 M V30 27 H -2.099967 2.001328 -0.278870 0 M V30 28 H -0.849639 1.724026 -1.533662 0 M V30 29 H -0.335231 3.768154 -0.237867 0 M V30 30 H 0.739649 2.551495 0.356496 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

7bd4464d1bc81c811b5a0df75c9f8f52564ed221425f14e3bc12e801ab2dfc36

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O 0.127 0.255 -2.799 P 0.301 -0.398 -1.507 N 1.796 -0.304 -0.789 C 2.631 -0.972 0.201 C 2.854 -0.110 1.418 Cl 3.394 1.465 0.771 O -0.298 -1.760 -1.181 C -0.839 -2.462 -0.070 C -1.969 -1.644 0.416 C -1.529 -0.246 0.822 N -0.818 0.594 -0.153 C -1.685 1.696 -0.722 C -1.805 3.014 0.174 Cl -1.766 2.697 1.922 H 2.356 0.478 -1.168 H 2.135 -1.865 0.508 H 3.599 -1.271 -0.279 H 3.675 -0.615 1.991 H 1.988 -0.013 2.029 H -0.054 -2.494 0.743 H -1.010 -3.485 -0.372 H -2.733 -2.141 1.053 H -2.433 -1.354 -0.513 H -0.966 -0.239 1.760 H -2.444 0.387 1.049 H -0.320 1.196 0.497 H -2.701 1.437 -0.878 H -1.409 1.687 -1.775 H -2.728 3.439 -0.264 H -0.992 3.710 -0.054[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 0.1274 0.2550 -2.7990 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3007 -0.3983 -1.5071 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 -0.3036 -0.7888 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.9718 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -0.1095 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 1.4653 0.7709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 -1.7600 -1.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -2.4616 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -1.6440 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -0.2464 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 0.5941 -0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 1.6959 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 3.0140 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 2.6969 1.9224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 0.4783 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -1.8652 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -1.2713 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -0.6146 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -0.0129 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 -2.4943 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 -3.4848 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 -2.1406 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 -1.3539 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.2386 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 0.3873 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 1.1961 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 1.4369 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 1.6871 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 3.4388 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 3.7102 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.127416 0.255038 -2.799039 0 VAL=1 M V30 2 P 0.300743 -0.398268 -1.507121 0 M V30 3 N 1.795578 -0.303553 -0.788837 0 M V30 4 C 2.631218 -0.971797 0.201474 0 M V30 5 C 2.853713 -0.109538 1.418476 0 M V30 6 Cl 3.394347 1.465253 0.770871 0 M V30 7 O -0.298144 -1.759983 -1.180714 0 M V30 8 C -0.838676 -2.461641 -0.070259 0 M V30 9 C -1.969013 -1.643998 0.415829 0 M V30 10 C -1.528985 -0.246420 0.821583 0 M V30 11 N -0.817842 0.594124 -0.152577 0 M V30 12 C -1.685480 1.695909 -0.722433 0 M V30 13 C -1.805375 3.014040 0.173554 0 M V30 14 Cl -1.765888 2.696923 1.922377 0 M V30 15 H 2.356468 0.478297 -1.167516 0 M V30 16 H 2.134737 -1.865190 0.508298 0 M V30 17 H 3.599106 -1.271290 -0.278538 0 M V30 18 H 3.675353 -0.614619 1.990687 0 M V30 19 H 1.987569 -0.012886 2.028545 0 M V30 20 H -0.053887 -2.494335 0.742668 0 M V30 21 H -1.009566 -3.484795 -0.371569 0 M V30 22 H -2.733416 -2.140561 1.052916 0 M V30 23 H -2.432932 -1.353904 -0.513039 0 M V30 24 H -0.965923 -0.238624 1.759620 0 M V30 25 H -2.443942 0.387276 1.049182 0 M V30 26 H -0.319947 1.196141 0.497293 0 M V30 27 H -2.701118 1.436906 -0.878036 0 M V30 28 H -1.409332 1.687117 -1.775289 0 M V30 29 H -2.727672 3.438767 -0.263581 0 M V30 30 H -0.992150 3.710166 -0.053750 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

6bff0f412be63cefba5fe055704e9448e6477261bff392179c496f5b09290a1b

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O -0.124 0.194 -2.688 P 0.376 -0.416 -1.433 N 1.952 -0.248 -1.192 C 2.860 -0.773 -0.177 C 2.711 -0.170 1.194 Cl 2.069 1.588 1.243 O -0.154 -1.848 -1.122 C -1.150 -2.656 -0.439 C -1.856 -1.895 0.674 C -1.335 -0.407 0.968 N -0.610 0.519 -0.044 C -1.441 1.530 -0.696 C -1.525 2.839 0.066 Cl -0.861 2.990 1.690 H 2.089 0.679 -1.625 H 2.565 -1.832 -0.086 H 3.849 -0.537 -0.523 H 3.716 -0.253 1.605 H 2.173 -0.893 1.844 H -0.497 -3.388 0.031 H -1.823 -3.034 -1.220 H -1.592 -2.385 1.584 H -2.955 -1.816 0.786 H -0.436 -0.597 1.532 H -2.063 0.223 1.475 H -0.060 1.136 0.618 H -2.422 1.195 -1.080 H -1.048 1.735 -1.691 H -2.528 3.218 0.062 H -1.141 3.594 -0.591[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.1238 0.1935 -2.6876 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3765 -0.4156 -1.4327 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -0.2477 -1.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -0.7727 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -0.1699 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 1.5879 1.2431 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 -1.8475 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -2.6556 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -1.8947 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 -0.4075 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 0.5185 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 1.5302 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 2.8386 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.9898 1.6899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 0.6793 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 -1.8319 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 -0.5375 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 -0.2533 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -0.8926 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -3.3878 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 -3.0342 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -2.3851 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 -1.8161 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -0.5967 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 0.2231 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 1.1357 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 1.1949 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 1.7346 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 3.2185 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 3.5942 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.123809 0.193509 -2.687563 0 VAL=1 M V30 2 P 0.376459 -0.415628 -1.432700 0 M V30 3 N 1.952185 -0.247664 -1.191822 0 M V30 4 C 2.859847 -0.772689 -0.177009 0 M V30 5 C 2.711483 -0.169944 1.193544 0 M V30 6 Cl 2.069470 1.587941 1.243093 0 M V30 7 O -0.154353 -1.847518 -1.121533 0 M V30 8 C -1.150139 -2.655565 -0.439312 0 M V30 9 C -1.855808 -1.894736 0.674336 0 M V30 10 C -1.334923 -0.407496 0.967769 0 M V30 11 N -0.610383 0.518548 -0.043771 0 M V30 12 C -1.441380 1.530175 -0.695993 0 M V30 13 C -1.524910 2.838568 0.065761 0 M V30 14 Cl -0.860999 2.989823 1.689891 0 M V30 15 H 2.088980 0.679264 -1.625040 0 M V30 16 H 2.565104 -1.831910 -0.085712 0 M V30 17 H 3.848718 -0.537494 -0.522716 0 M V30 18 H 3.715942 -0.253290 1.605416 0 M V30 19 H 2.172892 -0.892638 1.844111 0 M V30 20 H -0.497466 -3.387820 0.031287 0 M V30 21 H -1.823362 -3.034239 -1.219928 0 M V30 22 H -1.592245 -2.385110 1.583857 0 M V30 23 H -2.955446 -1.816131 0.785793 0 M V30 24 H -0.436257 -0.596681 1.532088 0 M V30 25 H -2.063361 0.223058 1.475006 0 M V30 26 H -0.059588 1.135691 0.617944 0 M V30 27 H -2.421724 1.194903 -1.080080 0 M V30 28 H -1.048479 1.734559 -1.690571 0 M V30 29 H -2.527544 3.218467 0.062055 0 M V30 30 H -1.141105 3.594201 -0.590884 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

ba09ee76f734c91a63eb5f3e081394c61b6f006f2059cc495915a57dfc42d7c4

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O -0.324 -0.237 -2.662 P 0.328 -0.545 -1.388 N 1.986 -0.321 -1.377 C 2.987 -0.691 -0.385 C 2.625 -0.146 1.006 Cl 2.407 1.598 1.047 O 0.199 -1.946 -0.630 C -1.039 -2.575 -0.138 C -2.115 -1.456 0.051 C -1.480 -0.245 0.803 N -0.565 0.591 -0.112 C -1.217 1.852 -0.638 C -0.942 3.087 0.240 Cl -1.486 2.786 1.981 H 2.191 0.564 -1.832 H 3.148 -1.758 -0.294 H 3.928 -0.191 -0.727 H 3.396 -0.458 1.742 H 1.727 -0.623 1.355 H -0.769 -2.983 0.893 H -1.330 -3.365 -0.840 H -2.939 -1.850 0.677 H -2.500 -1.103 -0.923 H -0.843 -0.634 1.667 H -2.281 0.424 1.260 H 0.169 0.941 0.523 H -2.381 1.742 -0.805 H -0.782 2.098 -1.664 H -1.572 3.901 -0.188 H 0.142 3.371 0.241[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.3236 -0.2372 -2.6618 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3276 -0.5454 -1.3878 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 -0.3211 -1.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 -0.6909 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 -0.1456 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 1.5980 1.0468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 -1.9464 -0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -2.5747 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -1.4560 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.2453 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 0.5912 -0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 1.8522 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 3.0873 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 2.7860 1.9806 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 0.5640 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -1.7578 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -0.1914 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -0.4584 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -0.6229 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -2.9831 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -3.3649 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -1.8505 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.1026 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -0.6342 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 0.4241 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 0.9406 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 1.7423 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 2.0982 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 3.9011 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 3.3706 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.323643 -0.237188 -2.661796 0 VAL=1 M V30 2 P 0.327596 -0.545383 -1.387826 0 M V30 3 N 1.985665 -0.321057 -1.377096 0 M V30 4 C 2.986710 -0.690924 -0.385209 0 M V30 5 C 2.624565 -0.145560 1.005764 0 M V30 6 Cl 2.406584 1.597974 1.046836 0 M V30 7 O 0.198849 -1.946446 -0.630059 0 M V30 8 C -1.038566 -2.574729 -0.138065 0 M V30 9 C -2.114580 -1.455995 0.050886 0 M V30 10 C -1.479984 -0.245289 0.802887 0 M V30 11 N -0.564558 0.591160 -0.112080 0 M V30 12 C -1.216716 1.852199 -0.637957 0 M V30 13 C -0.941759 3.087294 0.240313 0 M V30 14 Cl -1.486182 2.786032 1.980564 0 M V30 15 H 2.191251 0.564025 -1.831850 0 M V30 16 H 3.147622 -1.757774 -0.293542 0 M V30 17 H 3.928255 -0.191407 -0.726648 0 M V30 18 H 3.395969 -0.458433 1.742402 0 M V30 19 H 1.726926 -0.622895 1.355280 0 M V30 20 H -0.769450 -2.983140 0.892777 0 M V30 21 H -1.330182 -3.364934 -0.839655 0 M V30 22 H -2.938631 -1.850453 0.677350 0 M V30 23 H -2.499559 -1.102604 -0.923459 0 M V30 24 H -0.843242 -0.634181 1.667162 0 M V30 25 H -2.280613 0.424057 1.259919 0 M V30 26 H 0.169399 0.940644 0.523375 0 M V30 27 H -2.381443 1.742270 -0.804853 0 M V30 28 H -0.782256 2.098226 -1.664036 0 M V30 29 H -1.572430 3.901124 -0.187988 0 M V30 30 H 0.141653 3.370608 0.241076 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

aa3782cb57401e2db66ae4492d260ab341902ad9db0cb9d370dad05bb5d40990

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O -0.176 0.078 -2.712 P 0.331 -0.394 -1.436 N 1.960 -0.223 -1.246 C 2.818 -0.767 -0.172 C 2.533 -0.201 1.194 Cl 2.203 1.548 1.142 O 0.063 -1.854 -0.936 C -0.971 -2.588 -0.231 C -1.961 -1.572 0.331 C -1.228 -0.385 0.960 N -0.625 0.541 -0.052 C -1.602 1.549 -0.554 C -1.283 2.932 0.008 Cl -1.045 2.859 1.772 H 2.349 0.555 -1.751 H 2.714 -1.857 -0.156 H 3.822 -0.497 -0.470 H 3.419 -0.361 1.815 H 1.695 -0.726 1.670 H -0.471 -3.135 0.574 H -1.416 -3.285 -0.941 H -2.585 -2.064 1.084 H -2.570 -1.208 -0.487 H -0.424 -0.729 1.620 H -1.938 0.232 1.535 H 0.054 1.112 0.497 H -2.607 1.223 -0.244 H -1.579 1.569 -1.644 H -2.143 3.581 -0.192 H -0.364 3.320 -0.475[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.1760 0.0781 -2.7119 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3309 -0.3943 -1.4361 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -0.2226 -1.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 -0.7670 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -0.2010 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 1.5478 1.1416 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 -1.8542 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.5882 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -1.5723 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -0.3848 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 0.5408 -0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6022 1.5486 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 2.9324 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 2.8591 1.7720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 0.5550 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 -1.8575 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -0.4967 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 -0.3615 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -0.7263 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 -3.1350 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -3.2848 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -2.0645 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 -1.2080 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 -0.7293 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 0.2316 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 1.1118 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 1.2235 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 1.5691 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 3.5808 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 3.3200 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.175986 0.078117 -2.711871 0 VAL=1 M V30 2 P 0.330939 -0.394282 -1.436071 0 M V30 3 N 1.960450 -0.222551 -1.246118 0 M V30 4 C 2.818265 -0.766996 -0.172270 0 M V30 5 C 2.533058 -0.201029 1.194441 0 M V30 6 Cl 2.203279 1.547765 1.141596 0 M V30 7 O 0.062755 -1.854213 -0.936093 0 M V30 8 C -0.970562 -2.588205 -0.230576 0 M V30 9 C -1.960757 -1.572307 0.331463 0 M V30 10 C -1.228033 -0.384820 0.959983 0 M V30 11 N -0.625451 0.540807 -0.051776 0 M V30 12 C -1.602187 1.548592 -0.554090 0 M V30 13 C -1.283470 2.932432 0.008104 0 M V30 14 Cl -1.044804 2.859132 1.772027 0 M V30 15 H 2.348992 0.555030 -1.750608 0 M V30 16 H 2.713803 -1.857465 -0.156373 0 M V30 17 H 3.822209 -0.496702 -0.470069 0 M V30 18 H 3.419316 -0.361500 1.814664 0 M V30 19 H 1.694898 -0.726348 1.670142 0 M V30 20 H -0.471148 -3.134966 0.574311 0 M V30 21 H -1.416009 -3.284840 -0.940577 0 M V30 22 H -2.584969 -2.064458 1.083567 0 M V30 23 H -2.569654 -1.207953 -0.487339 0 M V30 24 H -0.424499 -0.729270 1.619896 0 M V30 25 H -1.938240 0.231576 1.535488 0 M V30 26 H 0.054016 1.111778 0.496819 0 M V30 27 H -2.606522 1.223467 -0.243808 0 M V30 28 H -1.578810 1.569114 -1.643905 0 M V30 29 H -2.142639 3.580752 -0.191617 0 M V30 30 H -0.363931 3.320035 -0.475203 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

80bfcc4975021fc97240b00dadb3191701b867df9b96122e551753d76ebebbb6

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O -0.106 0.172 -2.685 P 0.378 -0.384 -1.409 N 2.024 -0.285 -1.205 C 2.916 -0.802 -0.171 C 2.614 -0.216 1.196 Cl 2.180 1.497 1.054 O -0.001 -1.838 -0.995 C -1.064 -2.548 -0.309 C -1.971 -1.532 0.406 C -1.118 -0.425 1.032 N -0.594 0.530 -0.003 C -1.669 1.492 -0.482 C -1.287 2.897 -0.005 Cl -1.154 2.923 1.760 H 2.371 0.564 -1.667 H 2.813 -1.905 -0.154 H 3.938 -0.588 -0.486 H 3.506 -0.289 1.831 H 1.797 -0.762 1.703 H -0.612 -3.270 0.408 H -1.610 -3.123 -1.089 H -2.544 -2.032 1.201 H -2.685 -1.062 -0.325 H -0.234 -0.870 1.541 H -1.673 0.205 1.755 H 0.079 1.147 0.505 H -2.657 1.137 -0.101 H -1.732 1.478 -1.593 H -2.047 3.626 -0.320 H -0.329 3.180 -0.416[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.1065 0.1724 -2.6845 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3777 -0.3844 -1.4090 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -0.2845 -1.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -0.8016 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -0.2158 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 1.4970 1.0541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.8379 -0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -2.5481 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -1.5319 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -0.4250 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 0.5298 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 1.4921 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 2.8971 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 2.9226 1.7604 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 0.5643 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -1.9055 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 -0.5884 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -0.2893 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -0.7625 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -3.2698 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 -3.1227 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -2.0315 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 -1.0619 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -0.8699 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 0.2050 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 1.1467 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 1.1372 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 1.4783 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 3.6261 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 3.1796 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.106475 0.172384 -2.684500 0 VAL=1 M V30 2 P 0.377665 -0.384386 -1.409015 0 M V30 3 N 2.024031 -0.284512 -1.205292 0 M V30 4 C 2.915650 -0.801595 -0.171442 0 M V30 5 C 2.614472 -0.215763 1.196069 0 M V30 6 Cl 2.179937 1.496999 1.054130 0 M V30 7 O -0.000678 -1.837859 -0.994512 0 M V30 8 C -1.063585 -2.548095 -0.309253 0 M V30 9 C -1.970751 -1.531915 0.406163 0 M V30 10 C -1.117534 -0.425030 1.031816 0 M V30 11 N -0.593976 0.529770 -0.002599 0 M V30 12 C -1.668967 1.492124 -0.482440 0 M V30 13 C -1.287342 2.897133 -0.004766 0 M V30 14 Cl -1.153865 2.922637 1.760445 0 M V30 15 H 2.370923 0.564288 -1.667124 0 M V30 16 H 2.812858 -1.905454 -0.153993 0 M V30 17 H 3.938371 -0.588365 -0.485617 0 M V30 18 H 3.505844 -0.289314 1.831221 0 M V30 19 H 1.797222 -0.762471 1.702566 0 M V30 20 H -0.612124 -3.269826 0.408140 0 M V30 21 H -1.609506 -3.122671 -1.089482 0 M V30 22 H -2.543905 -2.031501 1.200557 0 M V30 23 H -2.684613 -1.061898 -0.325467 0 M V30 24 H -0.233922 -0.869911 1.541420 0 M V30 25 H -1.673257 0.204971 1.755101 0 M V30 26 H 0.079308 1.146738 0.504613 0 M V30 27 H -2.657387 1.137209 -0.100755 0 M V30 28 H -1.731790 1.478297 -1.593395 0 M V30 29 H -2.046517 3.626073 -0.319936 0 M V30 30 H -0.328722 3.179626 -0.416143 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

fded2b9b011fc725ca1405443dfebe50934cae08ff6a0735cbb9a8cab60a4273

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O 0.250 -0.418 -2.615 P 0.429 -0.299 -1.176 N 1.797 0.427 -0.655 C 2.505 0.187 0.613 C 3.618 -0.824 0.382 Cl 4.682 -0.244 -0.912 O 0.115 -1.468 -0.185 C -1.099 -2.120 0.239 C -2.149 -1.057 0.544 C -2.228 -0.002 -0.556 N -0.998 0.850 -0.643 C -0.722 1.723 0.529 C -1.805 2.766 0.769 Cl -3.169 2.110 1.693 H 2.455 0.630 -1.405 H 2.920 1.144 0.943 H 1.797 -0.176 1.360 H 4.204 -0.945 1.294 H 3.204 -1.788 0.085 H -0.844 -2.703 1.128 H -1.424 -2.789 -0.564 H -1.939 -0.580 1.504 H -3.126 -1.540 0.618 H -2.339 -0.475 -1.536 H -3.079 0.660 -0.383 H -1.150 1.464 -1.445 H 0.222 2.228 0.305 H -0.581 1.096 1.411 H -2.176 3.166 -0.176 H -1.372 3.582 1.348[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 0.2495 -0.4178 -2.6146 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4294 -0.2988 -1.1756 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 0.4274 -0.6547 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 0.1873 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 -0.8238 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 -0.2440 -0.9123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 -1.4677 -0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 -2.1203 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -1.0569 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -0.0018 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 0.8495 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 1.7233 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 2.7659 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1687 2.1102 1.6927 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 0.6304 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 1.1439 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -0.1758 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2037 -0.9446 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -1.7885 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -2.7028 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 -2.7895 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.5804 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -1.5401 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 -0.4748 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 0.6600 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.4637 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 2.2281 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 1.0964 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 3.1662 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 3.5822 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.249509 -0.417762 -2.614647 0 VAL=1 M V30 2 P 0.429434 -0.298764 -1.175593 0 M V30 3 N 1.797415 0.427364 -0.654711 0 M V30 4 C 2.505076 0.187286 0.612524 0 M V30 5 C 3.617809 -0.823758 0.382415 0 M V30 6 Cl 4.681544 -0.243965 -0.912326 0 M V30 7 O 0.114670 -1.467748 -0.185331 0 M V30 8 C -1.099360 -2.120326 0.239056 0 M V30 9 C -2.148744 -1.056859 0.543603 0 M V30 10 C -2.227684 -0.001844 -0.555874 0 M V30 11 N -0.998035 0.849544 -0.642862 0 M V30 12 C -0.721778 1.723265 0.528555 0 M V30 13 C -1.805189 2.765852 0.768612 0 M V30 14 Cl -3.168697 2.110199 1.692736 0 M V30 15 H 2.454979 0.630365 -1.405071 0 M V30 16 H 2.919830 1.143901 0.942725 0 M V30 17 H 1.797343 -0.175849 1.360184 0 M V30 18 H 4.203690 -0.944636 1.294021 0 M V30 19 H 3.203621 -1.788494 0.085126 0 M V30 20 H -0.843767 -2.702777 1.128459 0 M V30 21 H -1.424082 -2.789466 -0.563758 0 M V30 22 H -1.939296 -0.580440 1.504468 0 M V30 23 H -3.125878 -1.540128 0.618310 0 M V30 24 H -2.339441 -0.474772 -1.535896 0 M V30 25 H -3.078842 0.659997 -0.383184 0 M V30 26 H -1.150039 1.463683 -1.445088 0 M V30 27 H 0.222190 2.228091 0.305292 0 M V30 28 H -0.581159 1.096402 1.410537 0 M V30 29 H -2.175790 3.166184 -0.176496 0 M V30 30 H -1.371816 3.582160 1.348427 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

d2d560e3647742f0382c932a79384c1beb3392df9433d346640f60ccde12f80c

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O 0.019 -0.155 -2.724 P 0.305 -0.313 -1.328 N 1.813 -0.249 -0.783 C 2.573 -0.280 0.594 C 3.930 -0.854 0.315 Cl 4.864 0.011 -0.900 O -0.240 -1.579 -0.559 C -0.745 -1.666 0.894 C -2.175 -1.281 0.629 C -2.232 -0.009 -0.495 N -1.001 0.952 -0.437 C -0.831 1.360 1.074 C -1.567 2.615 1.255 Cl -3.349 2.336 1.273 H 2.499 -0.012 -1.518 H 2.822 0.717 0.770 H 1.975 -0.854 1.304 H 4.493 -0.660 1.266 H 3.898 -1.893 0.070 H -0.109 -0.978 1.421 H -0.592 -2.671 1.304 H -2.621 -1.018 1.593 H -2.701 -2.098 0.124 H -2.280 -0.350 -1.475 H -3.062 0.626 -0.101 H -1.271 1.847 -0.924 H 0.159 1.767 1.229 H -0.824 0.613 1.772 H -1.399 3.237 0.344 H -1.288 3.203 2.110[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 0.0193 -0.1547 -2.7237 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3050 -0.3130 -1.3279 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -0.2494 -0.7834 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 -0.2802 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -0.8537 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 0.0110 -0.9001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -1.5792 -0.5593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -1.6659 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -1.2813 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 -0.0090 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.9521 -0.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 1.3596 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 2.6154 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 2.3359 1.2729 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -0.0123 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 0.7170 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -0.8536 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 -0.6603 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 -1.8932 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -0.9782 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -2.6709 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 -1.0183 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7008 -2.0977 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -0.3504 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 0.6255 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 1.8472 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 1.7675 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 0.6135 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 3.2370 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 3.2030 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.019263 -0.154748 -2.723722 0 VAL=1 M V30 2 P 0.304982 -0.313013 -1.327914 0 M V30 3 N 1.812732 -0.249411 -0.783433 0 M V30 4 C 2.573482 -0.280187 0.593554 0 M V30 5 C 3.930058 -0.853699 0.314860 0 M V30 6 Cl 4.863677 0.011012 -0.900136 0 M V30 7 O -0.240081 -1.579204 -0.559285 0 M V30 8 C -0.744654 -1.665903 0.893753 0 M V30 9 C -2.175299 -1.281276 0.629318 0 M V30 10 C -2.231779 -0.008998 -0.494689 0 M V30 11 N -1.000688 0.952091 -0.437235 0 M V30 12 C -0.831272 1.359553 1.074004 0 M V30 13 C -1.567394 2.615427 1.255038 0 M V30 14 Cl -3.348503 2.335936 1.272946 0 M V30 15 H 2.499147 -0.012338 -1.518185 0 M V30 16 H 2.822357 0.716954 0.769976 0 M V30 17 H 1.975020 -0.853641 1.304199 0 M V30 18 H 4.492625 -0.660254 1.265706 0 M V30 19 H 3.898193 -1.893172 0.070104 0 M V30 20 H -0.109091 -0.978229 1.420701 0 M V30 21 H -0.592309 -2.670934 1.303977 0 M V30 22 H -2.620862 -1.018264 1.592791 0 M V30 23 H -2.700828 -2.097666 0.123714 0 M V30 24 H -2.280435 -0.350369 -1.474696 0 M V30 25 H -3.062212 0.625530 -0.101465 0 M V30 26 H -1.270865 1.847180 -0.924028 0 M V30 27 H 0.158656 1.767482 1.228931 0 M V30 28 H -0.824309 0.613457 1.771665 0 M V30 29 H -1.398995 3.236987 0.343863 0 M V30 30 H -1.288280 3.202954 2.110436 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

d34d1e58c123587a5e87c1475ae038d6032b67a4ee596b91554d1e22aa967c8c

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O 0.535 -0.238 -2.813 P 0.248 -0.375 -1.380 N 1.639 -0.079 -0.447 C 2.293 -0.271 0.853 C 3.700 -0.797 0.617 Cl 4.618 0.091 -0.797 O -0.236 -1.771 -0.807 C -0.948 -2.274 0.299 C -1.799 -1.131 0.911 C -2.231 -0.166 -0.170 N -1.179 0.834 -0.747 C -0.652 1.943 0.136 C -1.727 2.945 0.695 Cl -3.000 2.263 1.731 H 2.249 0.599 -0.939 H 2.382 0.749 1.210 H 1.701 -0.959 1.503 H 4.248 -0.669 1.562 H 3.809 -1.901 0.496 H -0.161 -2.580 0.963 H -1.579 -3.100 -0.024 H -1.292 -0.586 1.684 H -2.760 -1.390 1.315 H -2.634 -0.666 -1.009 H -2.943 0.491 0.394 H -1.465 1.129 -1.676 H 0.037 2.553 -0.379 H -0.067 1.508 0.983 H -2.039 3.558 -0.157 H -1.216 3.735 1.237[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 0.5349 -0.2384 -2.8125 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2475 -0.3755 -1.3802 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 -0.0794 -0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 -0.2713 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -0.7970 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 0.0906 -0.7974 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -1.7711 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -2.2735 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 -1.1308 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -0.1662 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.8335 -0.7471 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 1.9430 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 2.9454 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 2.2631 1.7306 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 0.5988 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 0.7487 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -0.9589 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -0.6695 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 -1.9007 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 -2.5798 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -3.1005 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 -0.5857 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 -1.3896 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 -0.6665 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 0.4907 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 1.1285 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 2.5533 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 1.5080 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 3.5580 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 3.7351 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.534867 -0.238367 -2.812505 0 VAL=1 M V30 2 P 0.247522 -0.375487 -1.380181 0 M V30 3 N 1.639221 -0.079366 -0.446580 0 M V30 4 C 2.293087 -0.271316 0.853447 0 M V30 5 C 3.700273 -0.797017 0.617456 0 M V30 6 Cl 4.618024 0.090649 -0.797378 0 M V30 7 O -0.235980 -1.771062 -0.806580 0 M V30 8 C -0.947501 -2.273502 0.298726 0 M V30 9 C -1.799224 -1.130828 0.910613 0 M V30 10 C -2.231403 -0.166167 -0.169713 0 M V30 11 N -1.179317 0.833526 -0.747139 0 M V30 12 C -0.651560 1.942950 0.135763 0 M V30 13 C -1.727050 2.945373 0.694754 0 M V30 14 Cl -3.000229 2.263079 1.730566 0 M V30 15 H 2.248800 0.598829 -0.939120 0 M V30 16 H 2.381719 0.748685 1.209699 0 M V30 17 H 1.701448 -0.958915 1.503029 0 M V30 18 H 4.247778 -0.669450 1.562114 0 M V30 19 H 3.809380 -1.900746 0.496001 0 M V30 20 H -0.161179 -2.579778 0.963172 0 M V30 21 H -1.578986 -3.100465 -0.023907 0 M V30 22 H -1.291535 -0.585661 1.683801 0 M V30 23 H -2.760078 -1.389562 1.315475 0 M V30 24 H -2.633735 -0.666472 -1.009011 0 M V30 25 H -2.942660 0.490660 0.393920 0 M V30 26 H -1.465249 1.128544 -1.675994 0 M V30 27 H 0.036949 2.553332 -0.379372 0 M V30 28 H -0.067352 1.507989 0.982725 0 M V30 29 H -2.039270 3.558037 -0.156596 0 M V30 30 H -1.216427 3.735083 1.237331 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

e02edf5527dda4343899eeba79ea6b66031a95b626e8d383e275815c2eeed2bd

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O 0.603 0.297 -2.594 P 0.464 -0.050 -1.207 N 1.766 0.597 -0.378 C 2.356 0.057 0.879 C 3.386 -0.997 0.519 Cl 4.321 -0.629 -0.937 O 0.187 -1.601 -1.011 C -0.404 -2.212 0.236 C -1.289 -1.191 0.994 C -2.060 -0.248 0.072 N -1.154 0.707 -0.586 C -0.907 1.880 0.133 C -2.154 2.707 0.367 Cl -3.268 2.259 1.677 H 2.382 1.195 -0.974 H 2.734 0.880 1.447 H 1.608 -0.336 1.578 H 4.122 -1.010 1.338 H 2.797 -1.884 0.394 H 0.427 -2.299 0.880 H -0.914 -3.064 -0.119 H -0.657 -0.688 1.708 H -1.980 -1.588 1.627 H -2.507 -0.772 -0.814 H -2.891 0.174 0.625 H -1.652 0.972 -1.443 H -0.151 2.439 -0.411 H -0.457 1.657 1.083 H -2.798 2.682 -0.554 H -1.933 3.771 0.520[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 0.6033 0.2969 -2.5942 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4639 -0.0504 -1.2072 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 0.5974 -0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 0.0569 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -0.9966 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -0.6291 -0.9368 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -1.6009 -1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -2.2117 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 -1.1913 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 -0.2483 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 0.7074 -0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 1.8800 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 2.7069 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 2.2585 1.6774 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 1.1951 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 0.8798 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -0.3365 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 -1.0096 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -1.8838 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -2.2994 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 -3.0641 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 -0.6881 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -1.5883 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 -0.7724 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 0.1737 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 0.9721 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 2.4387 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 1.6574 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 2.6815 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 3.7712 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.603317 0.296905 -2.594172 0 VAL=1 M V30 2 P 0.463871 -0.050418 -1.207195 0 M V30 3 N 1.766083 0.597430 -0.377905 0 M V30 4 C 2.355730 0.056909 0.878630 0 M V30 5 C 3.385800 -0.996607 0.518991 0 M V30 6 Cl 4.320555 -0.629066 -0.936789 0 M V30 7 O 0.186714 -1.600905 -1.010823 0 M V30 8 C -0.403629 -2.211692 0.235612 0 M V30 9 C -1.289164 -1.191277 0.994109 0 M V30 10 C -2.060358 -0.248281 0.072062 0 M V30 11 N -1.154489 0.707366 -0.585696 0 M V30 12 C -0.906919 1.880050 0.133278 0 M V30 13 C -2.154228 2.706864 0.366845 0 M V30 14 Cl -3.267778 2.258531 1.677405 0 M V30 15 H 2.382311 1.195117 -0.973559 0 M V30 16 H 2.734187 0.879849 1.446660 0 M V30 17 H 1.607508 -0.336466 1.577754 0 M V30 18 H 4.121660 -1.009615 1.337783 0 M V30 19 H 2.796762 -1.883769 0.394010 0 M V30 20 H 0.426752 -2.299424 0.880233 0 M V30 21 H -0.914310 -3.064109 -0.118504 0 M V30 22 H -0.657160 -0.688053 1.708412 0 M V30 23 H -1.979952 -1.588253 1.626776 0 M V30 24 H -2.507159 -0.772408 -0.814416 0 M V30 25 H -2.891108 0.173671 0.624931 0 M V30 26 H -1.652186 0.972149 -1.442713 0 M V30 27 H -0.151029 2.438688 -0.411392 0 M V30 28 H -0.457302 1.657421 1.083101 0 M V30 29 H -2.798311 2.681501 -0.553591 0 M V30 30 H -1.932641 3.771202 0.520272 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

0becb4b7464e926b1b12bab8958e8e35094861746767ece5e982f5ea56f56e3c

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O 0.250 -0.419 -2.591 P 0.429 -0.328 -1.150 N 1.784 0.408 -0.611 C 2.511 0.129 0.638 C 3.656 -0.841 0.346 Cl 4.680 -0.176 -0.938 O 0.090 -1.498 -0.171 C -1.142 -2.139 0.216 C -2.177 -1.064 0.533 C -2.230 -0.006 -0.564 N -0.991 0.832 -0.625 C -0.712 1.704 0.554 C -1.756 2.783 0.785 Cl -3.170 2.141 1.656 H 2.450 0.591 -1.357 H 2.887 1.092 1.000 H 1.827 -0.297 1.383 H 4.268 -0.978 1.246 H 3.273 -1.807 0.011 H -0.893 -2.733 1.105 H -1.462 -2.794 -0.605 H -1.945 -0.590 1.488 H -3.170 -1.511 0.618 H -2.316 -0.464 -1.560 H -3.068 0.671 -0.407 H -1.126 1.455 -1.428 H 0.243 2.189 0.364 H -0.596 1.074 1.440 H -2.085 3.227 -0.163 H -1.311 3.558 1.412[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 0.2503 -0.4186 -2.5910 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4292 -0.3284 -1.1498 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 0.4078 -0.6109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 0.1294 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -0.8407 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 -0.1761 -0.9382 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 -1.4984 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -2.1392 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 -1.0636 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -0.0058 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 0.8318 -0.6251 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.7043 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 2.7826 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 2.1415 1.6563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 0.5907 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 1.0919 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -0.2967 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2676 -0.9780 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 -1.8072 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -2.7331 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 -2.7944 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -0.5899 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 -1.5108 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -0.4638 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 0.6706 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 1.4552 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 2.1894 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 1.0744 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 3.2272 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 3.5579 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.250339 -0.418569 -2.590990 0 VAL=1 M V30 2 P 0.429205 -0.328403 -1.149764 0 M V30 3 N 1.784401 0.407769 -0.610883 0 M V30 4 C 2.510528 0.129444 0.637660 0 M V30 5 C 3.655573 -0.840676 0.346433 0 M V30 6 Cl 4.680005 -0.176080 -0.938199 0 M V30 7 O 0.090393 -1.498391 -0.170527 0 M V30 8 C -1.141738 -2.139169 0.216009 0 M V30 9 C -2.176655 -1.063638 0.532974 0 M V30 10 C -2.229889 -0.005762 -0.564045 0 M V30 11 N -0.990669 0.831792 -0.625074 0 M V30 12 C -0.711748 1.704328 0.553798 0 M V30 13 C -1.756001 2.782603 0.785339 0 M V30 14 Cl -3.170091 2.141496 1.656255 0 M V30 15 H 2.449646 0.590694 -1.357222 0 M V30 16 H 2.887461 1.091888 1.000027 0 M V30 17 H 1.826918 -0.296742 1.382888 0 M V30 18 H 4.267627 -0.977959 1.246460 0 M V30 19 H 3.273179 -1.807151 0.010863 0 M V30 20 H -0.892592 -2.733118 1.104890 0 M V30 21 H -1.462083 -2.794358 -0.604787 0 M V30 22 H -1.945340 -0.589865 1.487699 0 M V30 23 H -3.170112 -1.510836 0.618481 0 M V30 24 H -2.316044 -0.463777 -1.559826 0 M V30 25 H -3.067633 0.670580 -0.406792 0 M V30 26 H -1.125922 1.455243 -1.428262 0 M V30 27 H 0.242604 2.189411 0.364447 0 M V30 28 H -0.595750 1.074358 1.440499 0 M V30 29 H -2.084951 3.227244 -0.163149 0 M V30 30 H -1.311384 3.557861 1.412364 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

ff8667d2140fae14470c0deec0db2d580906776c1af2aa3c8c4ddac5a22351f5

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O 0.189 -0.286 -2.638 P 0.453 -0.201 -1.215 N 1.829 0.528 -0.715 C 2.525 0.389 0.541 C 3.520 -0.757 0.426 Cl 4.712 -0.526 -0.943 O 0.258 -1.447 -0.259 C -0.897 -2.189 0.220 C -1.978 -1.187 0.626 C -2.172 -0.100 -0.425 N -0.998 0.897 -0.537 C -0.759 1.767 0.682 C -1.895 2.790 0.832 Cl -3.359 2.158 1.627 H 2.501 0.811 -1.447 H 3.055 1.354 0.768 H 1.807 0.159 1.349 H 4.121 -0.853 1.319 H 2.967 -1.723 0.256 H -0.562 -2.820 1.029 H -1.167 -2.858 -0.593 H -1.710 -0.744 1.602 H -2.955 -1.708 0.679 H -2.282 -0.518 -1.444 H -3.088 0.433 -0.150 H -1.213 1.471 -1.364 H 0.177 2.262 0.539 H -0.727 1.122 1.577 H -2.131 3.224 -0.135 H -1.513 3.613 1.458[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 0.1886 -0.2864 -2.6379 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4534 -0.2005 -1.2152 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8289 0.5276 -0.7155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 0.3886 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -0.7566 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -0.5256 -0.9432 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -1.4469 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -2.1888 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -1.1869 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -0.0996 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 0.8973 -0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 1.7665 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 2.7901 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 2.1583 1.6266 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 0.8109 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 1.3540 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 0.1586 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 -0.8531 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -1.7231 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -2.8201 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -2.8580 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -0.7438 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -1.7077 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -0.5182 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 0.4328 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 1.4708 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 2.2618 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 1.1216 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 3.2237 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 3.6133 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.188614 -0.286386 -2.637868 0 VAL=1 M V30 2 P 0.453355 -0.200520 -1.215210 0 M V30 3 N 1.828889 0.527556 -0.715494 0 M V30 4 C 2.524554 0.388586 0.541278 0 M V30 5 C 3.520492 -0.756636 0.426479 0 M V30 6 Cl 4.711639 -0.525557 -0.943178 0 M V30 7 O 0.258067 -1.446893 -0.258616 0 M V30 8 C -0.897404 -2.188831 0.219714 0 M V30 9 C -1.978467 -1.186886 0.625990 0 M V30 10 C -2.171848 -0.099609 -0.424588 0 M V30 11 N -0.998257 0.897326 -0.537009 0 M V30 12 C -0.759240 1.766531 0.682353 0 M V30 13 C -1.894983 2.790110 0.832139 0 M V30 14 Cl -3.359300 2.158280 1.626586 0 M V30 15 H 2.501381 0.810872 -1.446719 0 M V30 16 H 3.055431 1.354028 0.767504 0 M V30 17 H 1.807312 0.158617 1.348557 0 M V30 18 H 4.120658 -0.853051 1.318949 0 M V30 19 H 2.966878 -1.723082 0.255559 0 M V30 20 H -0.562405 -2.820146 1.029391 0 M V30 21 H -1.166590 -2.858035 -0.593394 0 M V30 22 H -1.710258 -0.743834 1.602093 0 M V30 23 H -2.954809 -1.707711 0.679390 0 M V30 24 H -2.282188 -0.518153 -1.444253 0 M V30 25 H -3.087890 0.432761 -0.150306 0 M V30 26 H -1.212628 1.470850 -1.363979 0 M V30 27 H 0.176612 2.261833 0.538664 0 M V30 28 H -0.726568 1.121554 1.577313 0 M V30 29 H -2.130941 3.223710 -0.134777 0 M V30 30 H -1.512747 3.613289 1.457583 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

2f7f90680adde7c66498d1d065950d0170296c93a05538c794ea1f4ea5d315f4

[H]N(P(O)OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

[XYZ] 30 P1 H16 C7 N2 Cl2 O2 O 0.196 -0.431 -2.623 P 0.418 -0.351 -1.176 N 1.805 0.341 -0.670 C 2.503 0.104 0.623 C 3.688 -0.842 0.347 Cl 4.694 -0.074 -0.909 O 0.091 -1.544 -0.194 C -1.123 -2.259 0.131 C -2.205 -1.237 0.471 C -2.223 -0.093 -0.526 N -1.006 0.774 -0.542 C -0.713 1.579 0.711 C -1.666 2.753 0.771 Cl -3.185 2.359 1.661 H 2.375 0.716 -1.416 H 2.931 1.042 0.994 H 1.795 -0.250 1.359 H 4.294 -0.988 1.224 H 3.301 -1.825 0.003 H -0.953 -2.920 0.988 H -1.427 -2.832 -0.787 H -2.116 -0.894 1.504 H -3.186 -1.751 0.390 H -2.334 -0.512 -1.552 H -3.104 0.547 -0.299 H -1.188 1.509 -1.235 H 0.364 1.933 0.631 H -0.815 0.946 1.620 H -1.897 3.164 -0.238 H -1.209 3.602 1.287[\XYZ]

[V2000] ChemNLP 3D 30 29 0 0 0 0 0 0 0 0999 V2000 0.1960 -0.4309 -2.6235 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4181 -0.3507 -1.1763 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 0.3410 -0.6695 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 0.1042 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 -0.8424 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -0.0743 -0.9093 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -1.5441 -0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 -2.2589 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -1.2374 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 -0.0928 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 0.7737 -0.5422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 1.5794 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 2.7531 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 2.3591 1.6614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 0.7162 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 1.0420 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -0.2501 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 -0.9881 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -1.8254 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -2.9201 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -2.8323 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 -0.8937 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 -1.7512 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 -0.5115 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 0.5466 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 1.5094 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 1.9329 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 0.9460 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 3.1643 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 3.6023 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 7 8 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 10 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 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 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 29 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.195977 -0.430912 -2.623464 0 VAL=1 M V30 2 P 0.418127 -0.350743 -1.176330 0 M V30 3 N 1.805192 0.340956 -0.669505 0 M V30 4 C 2.503191 0.104167 0.623265 0 M V30 5 C 3.687732 -0.842433 0.347170 0 M V30 6 Cl 4.693753 -0.074287 -0.909268 0 M V30 7 O 0.090803 -1.544122 -0.193849 0 M V30 8 C -1.123388 -2.258893 0.131339 0 M V30 9 C -2.204653 -1.237408 0.470831 0 M V30 10 C -2.222742 -0.092750 -0.525930 0 M V30 11 N -1.006178 0.773670 -0.542241 0 M V30 12 C -0.713445 1.579408 0.710787 0 M V30 13 C -1.666130 2.753148 0.770989 0 M V30 14 Cl -3.185236 2.359150 1.661404 0 M V30 15 H 2.375065 0.716206 -1.415780 0 M V30 16 H 2.930947 1.041996 0.994263 0 M V30 17 H 1.794692 -0.250138 1.358768 0 M V30 18 H 4.293870 -0.988088 1.223814 0 M V30 19 H 3.301256 -1.825396 0.003193 0 M V30 20 H -0.952584 -2.920086 0.987910 0 M V30 21 H -1.426745 -2.832296 -0.787021 0 M V30 22 H -2.115847 -0.893695 1.504146 0 M V30 23 H -3.186286 -1.751247 0.390302 0 M V30 24 H -2.333998 -0.511510 -1.552203 0 M V30 25 H -3.104097 0.546633 -0.299277 0 M V30 26 H -1.187638 1.509444 -1.235341 0 M V30 27 H 0.363973 1.932906 0.631088 0 M V30 28 H -0.814711 0.945970 1.620103 0 M V30 29 H -1.896935 3.164297 -0.237653 0 M V30 30 H -1.209443 3.602341 1.287422 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 7 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 16 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 18 M V30 11 1 5 19 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 8 21 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 9 23 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 26 M V30 24 1 12 13 M V30 25 1 12 27 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 END BOND M V30 END CTAB M END [\V3000]

932abac76b6fa70cf894db46cf67ecda948af959e0df455803e754d3c7b6bef8

[H]C1C([H])C(C([H])([H])[H])C2SC3C(C([H])C([H])N([H])C3[H])C3C2C1NN3C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 42 H20 C17 S1 N4 C 5.048 -1.781 -0.012 C 3.562 -1.715 0.167 C 2.821 -2.869 0.524 C 1.457 -2.873 0.709 C 0.778 -1.656 0.528 N -0.527 -1.329 0.648 N -0.632 -0.031 0.368 C -1.951 0.578 0.521 C -2.917 -0.334 1.283 N -3.814 -1.182 0.431 C -3.084 -2.095 -0.487 C -4.849 -0.395 -0.290 C 0.574 0.550 0.062 C 1.506 -0.501 0.164 C 2.884 -0.521 -0.015 S 3.675 0.994 -0.444 C 2.348 2.129 -0.537 C 2.743 3.412 -0.878 N 1.845 4.406 -1.009 C 0.531 4.205 -0.830 C 0.075 2.956 -0.487 C 0.958 1.870 -0.311 H 5.436 -2.756 0.276 H 5.534 -1.012 0.591 H 5.307 -1.595 -1.056 H 3.371 -3.793 0.662 H 0.929 -3.775 0.989 H -1.831 1.495 1.106 H -2.342 0.847 -0.466 H -3.578 0.274 1.905 H -2.352 -1.019 1.922 H -4.317 -1.781 1.094 H -2.546 -1.512 -1.230 H -3.810 -2.746 -0.971 H -2.379 -2.681 0.100 H -4.377 0.235 -1.041 H -5.390 0.217 0.429 H -5.533 -1.092 -0.772 H 3.782 3.665 -1.054 H 2.177 5.332 -1.258 H -0.124 5.057 -0.968 H -0.990 2.823 -0.360[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 5.0477 -1.7812 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 -1.7146 0.1665 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8205 -2.8690 0.5240 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4573 -2.8732 0.7092 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7778 -1.6557 0.5280 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5273 -1.3288 0.6479 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6318 -0.0307 0.3679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 0.5784 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 -0.3335 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 -1.1822 0.4312 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0842 -2.0953 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 -0.3951 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 0.5497 0.0620 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5059 -0.5013 0.1641 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8842 -0.5213 -0.0155 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6750 0.9935 -0.4442 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 2.1287 -0.5372 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7435 3.4116 -0.8784 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8446 4.4064 -1.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 4.2055 -0.8301 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0755 2.9562 -0.4869 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9583 1.8700 -0.3107 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4361 -2.7564 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 -1.0125 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 -1.5946 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -3.7930 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -3.7752 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 1.4951 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 0.8466 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 0.2740 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -1.0186 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 -1.7813 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 -1.5122 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -2.7464 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 -2.6806 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 0.2346 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 0.2170 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5332 -1.0916 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 3.6654 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 5.3321 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 5.0570 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 2.8229 -0.3603 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 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 5.047680 -1.781208 -0.011757 0 M V30 2 C 3.562160 -1.714628 0.166541 0 VAL=3 M V30 3 C 2.820547 -2.868952 0.524050 0 VAL=3 M V30 4 C 1.457329 -2.873159 0.709161 0 VAL=3 M V30 5 C 0.777755 -1.655724 0.527957 0 VAL=3 M V30 6 N -0.527338 -1.328753 0.647852 0 VAL=2 M V30 7 N -0.631797 -0.030688 0.367889 0 M V30 8 C -1.950684 0.578394 0.520650 0 M V30 9 C -2.916614 -0.333523 1.282781 0 M V30 10 N -3.813829 -1.182181 0.431193 0 VAL=4 M V30 11 C -3.084186 -2.095324 -0.486898 0 M V30 12 C -4.848888 -0.395147 -0.290198 0 M V30 13 C 0.573629 0.549688 0.062019 0 VAL=3 M V30 14 C 1.505940 -0.501347 0.164092 0 VAL=3 M V30 15 C 2.884234 -0.521288 -0.015487 0 VAL=3 M V30 16 S 3.674984 0.993540 -0.444178 0 M V30 17 C 2.347887 2.128695 -0.537183 0 VAL=3 M V30 18 C 2.743458 3.411559 -0.878357 0 VAL=3 M V30 19 N 1.844554 4.406366 -1.008902 0 M V30 20 C 0.531321 4.205494 -0.830075 0 VAL=3 M V30 21 C 0.075484 2.956237 -0.486923 0 VAL=3 M V30 22 C 0.958301 1.869988 -0.310682 0 VAL=3 M V30 23 H 5.436052 -2.756354 0.275516 0 M V30 24 H 5.534160 -1.012485 0.591046 0 M V30 25 H 5.307115 -1.594640 -1.055807 0 M V30 26 H 3.371186 -3.793020 0.661803 0 M V30 27 H 0.928988 -3.775241 0.988585 0 M V30 28 H -1.830588 1.495083 1.105807 0 M V30 29 H -2.341903 0.846569 -0.465702 0 M V30 30 H -3.577650 0.273960 1.905456 0 M V30 31 H -2.352397 -1.018631 1.921878 0 M V30 32 H -4.317407 -1.781294 1.093630 0 M V30 33 H -2.546498 -1.512205 -1.230311 0 M V30 34 H -3.809975 -2.746447 -0.971168 0 M V30 35 H -2.379147 -2.680633 0.099943 0 M V30 36 H -4.376515 0.234589 -1.040658 0 M V30 37 H -5.390386 0.216963 0.429146 0 M V30 38 H -5.533174 -1.091641 -0.772244 0 M V30 39 H 3.782027 3.665417 -1.054372 0 M V30 40 H 2.177353 5.332057 -1.257724 0 M V30 41 H -0.123628 5.057025 -0.968059 0 M V30 42 H -0.989539 2.822889 -0.360308 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 1 25 M V30 5 1 2 3 M V30 6 1 2 15 M V30 7 1 3 4 M V30 8 1 3 26 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 13 M V30 16 1 8 9 M V30 17 1 8 28 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 10 32 M V30 25 1 11 33 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 22 M V30 33 1 14 15 M V30 34 1 15 16 M V30 35 1 16 17 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 20 21 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

a3fd7a08fe2d4949aa93c1587ed428c3b9df72ae13a9afaedeefc02ff0ea074b

[H]C1C([H])C(C([H])([H])[H])C2SC3C(C([H])C([H])N([H])C3[H])C3C2C1NN3C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 42 H20 C17 S1 N4 C 5.124 -1.704 0.238 C 3.628 -1.688 0.296 C 2.919 -3.008 0.693 C 1.538 -2.978 0.743 C 0.845 -1.729 0.482 N -0.336 -1.411 0.814 N -0.525 -0.040 0.778 C -1.873 0.581 0.973 C -3.032 -0.277 1.181 N -3.755 -1.003 0.131 C -3.308 -2.154 -0.688 C -4.510 -0.117 -0.833 C 0.657 0.511 0.211 C 1.538 -0.546 0.121 C 2.976 -0.535 0.066 S 3.600 0.975 -0.756 C 2.206 2.085 -0.764 C 2.176 3.185 -1.573 N 1.558 4.316 -1.216 C 0.619 4.327 -0.303 C 0.192 3.085 0.060 C 0.965 1.883 -0.046 H 5.559 -2.536 0.671 H 5.558 -0.959 0.926 H 5.341 -1.517 -0.793 H 3.505 -3.885 0.959 H 0.989 -3.910 0.777 H -1.852 1.167 1.922 H -1.986 1.278 0.162 H -3.820 0.382 1.642 H -2.814 -0.974 1.972 H -4.468 -1.465 0.646 H -2.753 -1.890 -1.591 H -4.278 -2.717 -0.975 H -2.808 -2.856 -0.104 H -3.869 0.281 -1.632 H -5.049 0.666 -0.291 H -5.255 -0.715 -1.308 H 2.815 3.366 -2.421 H 1.826 5.286 -1.688 H 0.309 5.212 0.215 H -0.655 3.052 0.852[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 5.1240 -1.7041 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -1.6883 0.2957 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9189 -3.0075 0.6932 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5379 -2.9776 0.7426 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8450 -1.7289 0.4822 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3361 -1.4108 0.8144 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5246 -0.0404 0.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 0.5813 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -0.2770 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 -1.0033 0.1306 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.3084 -2.1540 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 -0.1170 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 0.5111 0.2114 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5384 -0.5462 0.1212 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9759 -0.5352 0.0658 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6003 0.9752 -0.7562 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 2.0849 -0.7638 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1757 3.1855 -1.5727 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5578 4.3158 -1.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 4.3266 -0.3034 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1919 3.0852 0.0600 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9653 1.8830 -0.0456 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5590 -2.5362 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5575 -0.9590 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 -1.5167 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 -3.8851 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -3.9104 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 1.1665 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 1.2780 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 0.3823 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -0.9743 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 -1.4646 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 -1.8899 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 -2.7172 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -2.8557 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 0.2810 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 0.6661 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 -0.7153 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 3.3661 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 5.2858 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 5.2125 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 3.0522 0.8518 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 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 5.124027 -1.704071 0.238432 0 M V30 2 C 3.627543 -1.688316 0.295750 0 VAL=3 M V30 3 C 2.918930 -3.007502 0.693191 0 VAL=3 M V30 4 C 1.537919 -2.977553 0.742612 0 VAL=3 M V30 5 C 0.844993 -1.728919 0.482211 0 VAL=3 M V30 6 N -0.336062 -1.410835 0.814386 0 VAL=2 M V30 7 N -0.524643 -0.040373 0.777974 0 M V30 8 C -1.873478 0.581277 0.972582 0 M V30 9 C -3.031969 -0.277029 1.180987 0 M V30 10 N -3.754678 -1.003312 0.130628 0 VAL=4 M V30 11 C -3.308355 -2.153968 -0.687618 0 M V30 12 C -4.510232 -0.117004 -0.832564 0 M V30 13 C 0.656670 0.511071 0.211387 0 VAL=3 M V30 14 C 1.538449 -0.546217 0.121195 0 VAL=3 M V30 15 C 2.975874 -0.535167 0.065799 0 VAL=3 M V30 16 S 3.600324 0.975197 -0.756189 0 M V30 17 C 2.206254 2.084925 -0.763804 0 VAL=3 M V30 18 C 2.175680 3.185451 -1.572738 0 VAL=3 M V30 19 N 1.557834 4.315782 -1.216020 0 M V30 20 C 0.618981 4.326633 -0.303398 0 VAL=3 M V30 21 C 0.191934 3.085241 0.060042 0 VAL=3 M V30 22 C 0.965256 1.882964 -0.045558 0 VAL=3 M V30 23 H 5.558977 -2.536246 0.671309 0 M V30 24 H 5.557533 -0.958958 0.926460 0 M V30 25 H 5.341070 -1.516736 -0.792509 0 M V30 26 H 3.505130 -3.885111 0.958902 0 M V30 27 H 0.988629 -3.910420 0.776534 0 M V30 28 H -1.851575 1.166508 1.922411 0 M V30 29 H -1.985905 1.277988 0.161727 0 M V30 30 H -3.819859 0.382305 1.641931 0 M V30 31 H -2.813804 -0.974290 1.972195 0 M V30 32 H -4.468032 -1.464618 0.645798 0 M V30 33 H -2.753064 -1.889901 -1.591067 0 M V30 34 H -4.277678 -2.717171 -0.974981 0 M V30 35 H -2.808010 -2.855745 -0.103882 0 M V30 36 H -3.869499 0.281012 -1.632264 0 M V30 37 H -5.048949 0.666079 -0.291011 0 M V30 38 H -5.254809 -0.715322 -1.307737 0 M V30 39 H 2.815380 3.366141 -2.421338 0 M V30 40 H 1.825940 5.285814 -1.687812 0 M V30 41 H 0.309203 5.212472 0.214894 0 M V30 42 H -0.655212 3.052188 0.851766 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 1 25 M V30 5 1 2 3 M V30 6 1 2 15 M V30 7 1 3 4 M V30 8 1 3 26 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 13 M V30 16 1 8 9 M V30 17 1 8 28 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 10 32 M V30 25 1 11 33 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 22 M V30 33 1 14 15 M V30 34 1 15 16 M V30 35 1 16 17 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 20 21 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

619422260219f9ee503a9e769c0eb7475e14365ab7b96df11646e26df29ca5be

[H]C1C([H])C(C([H])([H])[H])C2SC3C(C([H])C([H])N([H])C3[H])C3C2C1NN3C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 42 H20 C17 S1 N4 C 5.137 -1.967 0.334 C 3.633 -1.703 0.041 C 2.673 -2.853 0.176 C 1.303 -2.812 0.303 C 0.673 -1.567 0.258 N -0.588 -1.239 0.516 N -0.637 0.086 0.443 C -1.978 0.638 0.685 C -2.884 -0.517 1.349 N -3.900 -1.270 0.514 C -3.063 -2.260 -0.252 C -4.761 -0.541 -0.347 C 0.610 0.655 0.076 C 1.488 -0.463 0.030 C 2.901 -0.561 -0.068 S 3.614 1.049 -0.130 C 2.398 2.250 -0.336 C 2.819 3.344 -1.116 N 1.841 4.275 -1.488 C 0.607 4.212 -1.004 C 0.186 3.165 -0.186 C 1.018 2.060 -0.137 H 5.453 -2.736 -0.347 H 5.246 -2.443 1.296 H 5.842 -1.144 0.223 H 3.170 -3.845 0.196 H 0.632 -3.656 0.274 H -1.894 1.426 1.420 H -2.320 1.019 -0.281 H -3.234 -0.046 2.277 H -2.232 -1.329 1.556 H -4.415 -1.893 1.119 H -2.413 -1.723 -0.960 H -3.695 -3.067 -0.578 H -2.386 -2.806 0.465 H -4.287 -0.474 -1.326 H -5.057 0.389 0.128 H -5.730 -1.154 -0.459 H 3.820 3.701 -1.433 H 2.194 5.100 -2.126 H -0.110 4.872 -1.544 H -0.806 2.978 -0.080[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 5.1374 -1.9674 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -1.7028 0.0409 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6735 -2.8534 0.1758 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3025 -2.8120 0.3027 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6731 -1.5671 0.2583 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5877 -1.2389 0.5161 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6368 0.0861 0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 0.6383 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 -0.5166 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 -1.2703 0.5142 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0632 -2.2602 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 -0.5407 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 0.6553 0.0761 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4884 -0.4635 0.0304 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9009 -0.5610 -0.0683 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6141 1.0485 -0.1298 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 2.2498 -0.3357 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8192 3.3436 -1.1162 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8410 4.2750 -1.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 4.2124 -1.0042 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1856 3.1654 -0.1860 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0181 2.0604 -0.1366 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4535 -2.7358 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -2.4435 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 -1.1436 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -3.8452 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -3.6561 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 1.4260 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 1.0193 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -0.0458 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -1.3294 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -1.8928 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -1.7230 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 -3.0665 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 -2.8061 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.4736 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0567 0.3892 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7302 -1.1544 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 3.7005 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 5.1003 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 4.8721 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 2.9783 -0.0799 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 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 5.137358 -1.967449 0.333526 0 M V30 2 C 3.632997 -1.702775 0.040933 0 VAL=3 M V30 3 C 2.673493 -2.853364 0.175847 0 VAL=3 M V30 4 C 1.302538 -2.811993 0.302668 0 VAL=3 M V30 5 C 0.673062 -1.567063 0.258270 0 VAL=3 M V30 6 N -0.587714 -1.238894 0.516100 0 VAL=2 M V30 7 N -0.636823 0.086110 0.442951 0 M V30 8 C -1.978004 0.638286 0.684866 0 M V30 9 C -2.883930 -0.516564 1.348561 0 M V30 10 N -3.899583 -1.270319 0.514168 0 VAL=4 M V30 11 C -3.063195 -2.260208 -0.252299 0 M V30 12 C -4.760870 -0.540698 -0.346689 0 M V30 13 C 0.610024 0.655306 0.076110 0 VAL=3 M V30 14 C 1.488420 -0.463464 0.030407 0 VAL=3 M V30 15 C 2.900897 -0.560970 -0.068277 0 VAL=3 M V30 16 S 3.614150 1.048507 -0.129766 0 M V30 17 C 2.397822 2.249802 -0.335697 0 VAL=3 M V30 18 C 2.819153 3.343611 -1.116191 0 VAL=3 M V30 19 N 1.840970 4.275043 -1.488417 0 M V30 20 C 0.606604 4.212447 -1.004160 0 VAL=3 M V30 21 C 0.185596 3.165394 -0.186037 0 VAL=3 M V30 22 C 1.018141 2.060398 -0.136643 0 VAL=3 M V30 23 H 5.453476 -2.735775 -0.346989 0 M V30 24 H 5.245793 -2.443485 1.296051 0 M V30 25 H 5.841761 -1.143553 0.223438 0 M V30 26 H 3.169996 -3.845225 0.195919 0 M V30 27 H 0.631737 -3.656131 0.273980 0 M V30 28 H -1.893577 1.425964 1.419929 0 M V30 29 H -2.320111 1.019340 -0.280669 0 M V30 30 H -3.234283 -0.045756 2.276537 0 M V30 31 H -2.231683 -1.329366 1.556111 0 M V30 32 H -4.415045 -1.892795 1.119275 0 M V30 33 H -2.412511 -1.722983 -0.959767 0 M V30 34 H -3.694553 -3.066533 -0.577948 0 M V30 35 H -2.385942 -2.806098 0.464923 0 M V30 36 H -4.286715 -0.473584 -1.325575 0 M V30 37 H -5.056671 0.389161 0.128261 0 M V30 38 H -5.730169 -1.154401 -0.459358 0 M V30 39 H 3.820462 3.700525 -1.432699 0 M V30 40 H 2.193523 5.100299 -2.126385 0 M V30 41 H -0.109831 4.872069 -1.544250 0 M V30 42 H -0.805992 2.978265 -0.079898 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 1 25 M V30 5 1 2 3 M V30 6 1 2 15 M V30 7 1 3 4 M V30 8 1 3 26 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 13 M V30 16 1 8 9 M V30 17 1 8 28 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 10 32 M V30 25 1 11 33 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 22 M V30 33 1 14 15 M V30 34 1 15 16 M V30 35 1 16 17 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 20 21 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

3458e1df41d5b2b634b500b5a15f8e253f6e52960ec529d5c54cc506eccb59a7

[H]C1C([H])C(C([H])([H])[H])C2SC3C(C([H])C([H])N([H])C3[H])C3C2C1NN3C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 42 H20 C17 S1 N4 C 4.885 -1.719 -0.517 C 3.419 -1.674 -0.072 C 2.626 -2.765 0.180 C 1.322 -2.766 0.619 C 0.633 -1.576 0.557 N -0.661 -1.271 0.619 N -0.714 0.175 0.418 C -2.036 0.403 -0.183 C -2.950 -0.117 0.954 N -3.837 -1.288 0.721 C -3.194 -2.620 0.309 C -5.035 -0.952 -0.213 C 0.502 0.626 -0.117 C 1.400 -0.391 0.057 C 2.802 -0.422 -0.043 S 3.835 1.048 -0.016 C 2.563 2.195 -0.252 C 2.996 3.540 -0.411 N 2.048 4.476 -0.703 C 0.810 4.177 -1.107 C 0.326 2.920 -0.949 C 1.127 1.923 -0.370 H 5.504 -2.388 0.030 H 5.382 -0.727 -0.424 H 4.903 -2.066 -1.550 H 3.095 -3.742 0.263 H 0.817 -3.690 0.942 H -2.075 1.471 -0.405 H -2.092 -0.066 -1.173 H -3.759 0.593 1.222 H -2.363 -0.317 1.873 H -4.240 -1.355 1.639 H -3.016 -2.529 -0.765 H -3.976 -3.405 0.308 H -2.345 -2.903 0.930 H -5.982 -1.109 0.304 H -5.082 -1.616 -1.032 H -4.868 0.137 -0.570 H 4.093 3.865 -0.595 H 2.384 5.433 -0.790 H 0.188 5.015 -1.429 H -0.722 2.789 -1.206[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 4.8846 -1.7193 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -1.6742 -0.0717 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6259 -2.7647 0.1795 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3221 -2.7659 0.6188 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6334 -1.5755 0.5570 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6608 -1.2709 0.6193 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.7142 0.1749 0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 0.4030 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 -0.1173 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 -1.2875 0.7208 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.1939 -2.6200 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0349 -0.9517 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 0.6258 -0.1171 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4000 -0.3909 0.0565 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8019 -0.4216 -0.0426 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8348 1.0484 -0.0163 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 2.1946 -0.2520 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9961 3.5396 -0.4105 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0480 4.4759 -0.7027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 4.1772 -1.1067 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3256 2.9205 -0.9493 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1273 1.9228 -0.3699 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5045 -2.3875 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 -0.7273 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 -2.0659 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -3.7423 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -3.6904 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 1.4714 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 -0.0659 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 0.5930 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 -0.3173 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2396 -1.3553 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -2.5288 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9761 -3.4050 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 -2.9026 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9820 -1.1085 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 -1.6157 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8681 0.1371 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 3.8651 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 5.4331 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 5.0147 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 2.7888 -1.2056 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 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 4.884565 -1.719264 -0.516654 0 M V30 2 C 3.418720 -1.674184 -0.071725 0 VAL=3 M V30 3 C 2.625933 -2.764698 0.179531 0 VAL=3 M V30 4 C 1.322102 -2.765912 0.618820 0 VAL=3 M V30 5 C 0.633425 -1.575536 0.557023 0 VAL=3 M V30 6 N -0.660770 -1.270910 0.619280 0 VAL=2 M V30 7 N -0.714212 0.174918 0.418153 0 M V30 8 C -2.035759 0.402951 -0.182770 0 M V30 9 C -2.950383 -0.117313 0.953692 0 M V30 10 N -3.837308 -1.287503 0.720810 0 VAL=4 M V30 11 C -3.193912 -2.620030 0.308776 0 M V30 12 C -5.034920 -0.951699 -0.212751 0 M V30 13 C 0.501594 0.625848 -0.117110 0 VAL=3 M V30 14 C 1.400048 -0.390947 0.056509 0 VAL=3 M V30 15 C 2.801880 -0.421628 -0.042623 0 VAL=3 M V30 16 S 3.834813 1.048354 -0.016279 0 M V30 17 C 2.562661 2.194550 -0.252028 0 VAL=3 M V30 18 C 2.996105 3.539586 -0.410514 0 VAL=3 M V30 19 N 2.048029 4.475868 -0.702669 0 M V30 20 C 0.809508 4.177173 -1.106712 0 VAL=3 M V30 21 C 0.325627 2.920487 -0.949281 0 VAL=3 M V30 22 C 1.127304 1.922798 -0.369925 0 VAL=3 M V30 23 H 5.504470 -2.387515 0.029755 0 M V30 24 H 5.382096 -0.727263 -0.424085 0 M V30 25 H 4.903474 -2.065895 -1.549682 0 M V30 26 H 3.094756 -3.742322 0.263407 0 M V30 27 H 0.816634 -3.690375 0.941842 0 M V30 28 H -2.074710 1.471424 -0.405335 0 M V30 29 H -2.091548 -0.065937 -1.172667 0 M V30 30 H -3.758883 0.593021 1.221555 0 M V30 31 H -2.363371 -0.317311 1.872986 0 M V30 32 H -4.239577 -1.355263 1.638729 0 M V30 33 H -3.016198 -2.528786 -0.765471 0 M V30 34 H -3.976097 -3.405019 0.308205 0 M V30 35 H -2.344716 -2.902619 0.929762 0 M V30 36 H -5.981986 -1.108539 0.304330 0 M V30 37 H -5.081709 -1.615702 -1.031723 0 M V30 38 H -4.868077 0.137141 -0.569950 0 M V30 39 H 4.093289 3.865137 -0.595397 0 M V30 40 H 2.384148 5.433136 -0.790365 0 M V30 41 H 0.187561 5.014728 -1.428790 0 M V30 42 H -0.722034 2.788797 -1.205602 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 1 25 M V30 5 1 2 3 M V30 6 1 2 15 M V30 7 1 3 4 M V30 8 1 3 26 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 13 M V30 16 1 8 9 M V30 17 1 8 28 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 10 32 M V30 25 1 11 33 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 22 M V30 33 1 14 15 M V30 34 1 15 16 M V30 35 1 16 17 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 20 21 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

6fb32a2adf03ca4c6852277d660d3bc06790b1a77c62bda0ea7cf133e3ab023c

[H].[H].[H].[H]C1C([H])C2NN(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C3C4C([H])C([H])N([H])C([H])C4SC(C1C)C23

[XYZ] 42 H20 C17 S1 N4 C 5.106 -1.780 -0.001 C 3.624 -1.695 0.169 C 2.848 -2.877 0.411 C 1.467 -2.899 0.579 C 0.781 -1.687 0.449 N -0.538 -1.366 0.577 N -0.630 -0.075 0.345 C -1.922 0.564 0.483 C -2.864 -0.327 1.282 N -3.845 -1.150 0.499 C -3.207 -1.963 -0.542 C -4.990 -0.371 -0.075 C 0.562 0.534 0.083 C 1.512 -0.501 0.184 C 2.901 -0.517 -0.007 S 3.740 1.057 -0.233 C 2.368 2.145 -0.453 C 2.727 3.421 -0.865 N 1.815 4.376 -1.068 C 0.491 4.128 -0.986 C 0.056 2.887 -0.691 C 0.965 1.819 -0.339 H 5.561 -2.502 0.992 H 5.642 -0.541 -0.012 H 5.263 -2.386 -1.204 H 3.427 -3.814 0.529 H 0.929 -3.850 0.701 H -1.779 1.493 1.013 H -2.272 0.762 -0.535 H -3.511 0.220 1.940 H -2.331 -1.049 1.896 H -4.262 -1.769 1.184 H -2.722 -1.317 -1.272 H -3.995 -2.592 -0.979 H -2.422 -2.641 -0.092 H -4.527 0.564 -0.603 H -5.679 -0.029 0.780 H -5.483 -1.068 -0.804 H 3.781 3.719 -0.989 H 2.184 5.300 -1.284 H -0.149 5.006 -1.188 H -1.028 2.735 -0.602[\XYZ]

[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 5.1056 -1.7801 -0.0009 C 0 0 0 0 0 1 0 0 0 0 0 0 3.6243 -1.6954 0.1687 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8479 -2.8774 0.4111 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4667 -2.8990 0.5790 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7808 -1.6866 0.4494 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5382 -1.3664 0.5769 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6305 -0.0753 0.3451 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 0.5636 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 -0.3269 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 -1.1504 0.4993 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.2071 -1.9632 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 -0.3710 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 0.5336 0.0826 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5120 -0.5009 0.1841 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9008 -0.5170 -0.0074 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7398 1.0573 -0.2333 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 2.1454 -0.4526 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7270 3.4207 -0.8645 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8152 4.3756 -1.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 4.1276 -0.9856 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0558 2.8870 -0.6911 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9651 1.8189 -0.3393 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5615 -2.5022 0.9920 H 0 0 0 0 0 15 0 0 0 0 0 0 5.6418 -0.5405 -0.0118 H 0 0 0 0 0 15 0 0 0 0 0 0 5.2630 -2.3860 -1.2041 H 0 0 0 0 0 15 0 0 0 0 0 0 3.4273 -3.8144 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 -3.8502 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 1.4934 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 0.7615 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 0.2198 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -1.0486 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2623 -1.7688 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 -1.3166 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 -2.5918 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 -2.6408 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 0.5638 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6793 -0.0293 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 -1.0681 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 3.7188 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 5.2997 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 5.0057 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 2.7346 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.105571 -1.780119 -0.000938 0 VAL=1 M V30 2 C 3.624289 -1.695435 0.168729 0 VAL=3 M V30 3 C 2.847868 -2.877425 0.411051 0 VAL=3 M V30 4 C 1.466716 -2.899036 0.579012 0 VAL=3 M V30 5 C 0.780787 -1.686604 0.449402 0 VAL=3 M V30 6 N -0.538208 -1.366357 0.576881 0 VAL=2 M V30 7 N -0.630460 -0.075264 0.345116 0 M V30 8 C -1.922349 0.563645 0.482931 0 M V30 9 C -2.864179 -0.326850 1.282327 0 M V30 10 N -3.845348 -1.150386 0.499334 0 VAL=4 M V30 11 C -3.207088 -1.963222 -0.541859 0 M V30 12 C -4.990092 -0.370989 -0.075451 0 M V30 13 C 0.561917 0.533649 0.082557 0 VAL=3 M V30 14 C 1.512026 -0.500875 0.184073 0 VAL=3 M V30 15 C 2.900786 -0.517001 -0.007351 0 VAL=3 M V30 16 S 3.739839 1.057280 -0.233318 0 M V30 17 C 2.367809 2.145403 -0.452625 0 VAL=3 M V30 18 C 2.727046 3.420653 -0.864545 0 VAL=3 M V30 19 N 1.815198 4.375601 -1.068147 0 M V30 20 C 0.490826 4.127614 -0.985603 0 VAL=3 M V30 21 C 0.055846 2.887006 -0.691074 0 VAL=3 M V30 22 C 0.965099 1.818941 -0.339309 0 VAL=3 M V30 23 H 5.561453 -2.502177 0.992030 0 VAL=-1 M V30 24 H 5.641793 -0.540509 -0.011803 0 VAL=-1 M V30 25 H 5.262977 -2.386044 -1.204144 0 VAL=-1 M V30 26 H 3.427280 -3.814418 0.529460 0 M V30 27 H 0.928542 -3.850175 0.701191 0 M V30 28 H -1.779283 1.493355 1.013133 0 M V30 29 H -2.272242 0.761538 -0.534693 0 M V30 30 H -3.510805 0.219807 1.939697 0 M V30 31 H -2.331036 -1.048600 1.896214 0 M V30 32 H -4.262285 -1.768774 1.184179 0 M V30 33 H -2.722119 -1.316594 -1.271726 0 M V30 34 H -3.994880 -2.591769 -0.978961 0 M V30 35 H -2.421700 -2.640779 -0.091620 0 M V30 36 H -4.526529 0.563776 -0.602993 0 M V30 37 H -5.679291 -0.029319 0.779783 0 M V30 38 H -5.482905 -1.068067 -0.804460 0 M V30 39 H 3.780994 3.718779 -0.989048 0 M V30 40 H 2.184303 5.299686 -1.283771 0 M V30 41 H -0.148900 5.005667 -1.188384 0 M V30 42 H -1.027664 2.734622 -0.602143 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 15 M V30 4 1 3 4 M V30 5 1 3 26 M V30 6 1 4 5 M V30 7 1 4 27 M V30 8 1 5 6 M V30 9 1 5 14 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 13 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 8 29 M V30 16 1 9 10 M V30 17 1 9 30 M V30 18 1 9 31 M V30 19 1 10 11 M V30 20 1 10 12 M V30 21 1 10 32 M V30 22 1 11 33 M V30 23 1 11 34 M V30 24 1 11 35 M V30 25 1 12 36 M V30 26 1 12 37 M V30 27 1 12 38 M V30 28 1 13 14 M V30 29 1 13 22 M V30 30 1 14 15 M V30 31 1 15 16 M V30 32 1 16 17 M V30 33 1 17 18 M V30 34 1 17 22 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 22 M V30 42 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

65bc825ed749c442d172422d7c4d1c043e96c36504768297f6e6d2e02c2aa896

[H].[H].[H].[H]C1C([H])C2NN(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C3C4C([H])C([H])N([H])C([H])C4SC(C1C)C23

[XYZ] 42 H20 C17 S1 N4 C 4.991 -1.870 -0.403 C 3.513 -1.702 0.092 C 2.788 -2.797 0.648 C 1.434 -2.806 0.969 C 0.769 -1.592 0.740 N -0.548 -1.252 0.796 N -0.668 0.022 0.478 C -1.982 0.562 0.567 C -3.021 -0.300 1.253 N -3.770 -1.217 0.299 C -2.886 -2.161 -0.445 C -4.663 -0.500 -0.657 C 0.558 0.579 0.211 C 1.466 -0.473 0.306 C 2.857 -0.483 0.053 S 3.616 0.962 -0.616 C 2.330 2.086 -0.628 C 2.758 3.366 -0.950 N 1.886 4.393 -0.934 C 0.573 4.232 -0.693 C 0.114 2.989 -0.355 C 0.958 1.875 -0.229 H 5.238 -3.154 -1.078 H 5.743 -1.800 0.901 H 5.036 -0.747 -1.302 H 3.333 -3.722 0.674 H 0.850 -3.678 1.353 H -2.003 1.582 1.048 H -2.255 0.752 -0.502 H -3.772 0.371 1.719 H -2.545 -0.953 2.071 H -4.295 -1.767 0.958 H -2.291 -1.630 -1.233 H -3.599 -2.817 -0.929 H -2.259 -2.718 0.260 H -4.067 0.053 -1.359 H -5.276 0.180 -0.036 H -5.244 -1.215 -1.206 H 3.847 3.500 -1.075 H 2.227 5.339 -1.182 H -0.151 5.077 -0.734 H -0.955 2.839 -0.179[\XYZ]

[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 4.9914 -1.8699 -0.4028 C 0 0 0 0 0 1 0 0 0 0 0 0 3.5134 -1.7017 0.0918 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7879 -2.7970 0.6475 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4340 -2.8057 0.9693 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7693 -1.5917 0.7397 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5475 -1.2521 0.7959 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6676 0.0219 0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 0.5622 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 -0.2999 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 -1.2168 0.2988 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8858 -2.1611 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 -0.4995 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 0.5792 0.2107 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4660 -0.4731 0.3063 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8571 -0.4827 0.0534 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6159 0.9620 -0.6159 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 2.0855 -0.6284 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7582 3.3661 -0.9505 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8855 4.3928 -0.9335 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 4.2324 -0.6928 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1140 2.9892 -0.3549 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9579 1.8754 -0.2290 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2384 -3.1542 -1.0785 H 0 0 0 0 0 15 0 0 0 0 0 0 5.7434 -1.7996 0.9006 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0357 -0.7465 -1.3021 H 0 0 0 0 0 15 0 0 0 0 0 0 3.3333 -3.7222 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -3.6778 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 1.5818 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 0.7518 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 0.3709 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 -0.9532 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 -1.7671 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -1.6298 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 -2.8169 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -2.7179 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0669 0.0526 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 0.1805 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 -1.2149 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 3.4996 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 5.3386 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 5.0772 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 2.8388 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.991396 -1.869945 -0.402760 0 VAL=1 M V30 2 C 3.513417 -1.701726 0.091781 0 VAL=3 M V30 3 C 2.787909 -2.796981 0.647547 0 VAL=3 M V30 4 C 1.434046 -2.805722 0.969269 0 VAL=3 M V30 5 C 0.769334 -1.591671 0.739689 0 VAL=3 M V30 6 N -0.547506 -1.252134 0.795862 0 VAL=2 M V30 7 N -0.667558 0.021863 0.478264 0 M V30 8 C -1.981803 0.562178 0.566656 0 M V30 9 C -3.020591 -0.299948 1.253033 0 M V30 10 N -3.769916 -1.216774 0.298844 0 VAL=4 M V30 11 C -2.885844 -2.161096 -0.445139 0 M V30 12 C -4.662814 -0.499527 -0.656501 0 M V30 13 C 0.557566 0.579178 0.210666 0 VAL=3 M V30 14 C 1.466018 -0.473104 0.306278 0 VAL=3 M V30 15 C 2.857149 -0.482733 0.053402 0 VAL=3 M V30 16 S 3.615900 0.961978 -0.615888 0 M V30 17 C 2.330296 2.085504 -0.628386 0 VAL=3 M V30 18 C 2.758150 3.366056 -0.950490 0 VAL=3 M V30 19 N 1.885548 4.392791 -0.933546 0 M V30 20 C 0.573308 4.232444 -0.692802 0 VAL=3 M V30 21 C 0.113993 2.989205 -0.354933 0 VAL=3 M V30 22 C 0.957927 1.875372 -0.229046 0 VAL=3 M V30 23 H 5.238445 -3.154184 -1.078455 0 VAL=-1 M V30 24 H 5.743444 -1.799582 0.900624 0 VAL=-1 M V30 25 H 5.035736 -0.746539 -1.302061 0 VAL=-1 M V30 26 H 3.333253 -3.722241 0.673972 0 M V30 27 H 0.849994 -3.677790 1.353442 0 M V30 28 H -2.003376 1.581804 1.048058 0 M V30 29 H -2.255183 0.751826 -0.502057 0 M V30 30 H -3.771782 0.370914 1.718562 0 M V30 31 H -2.545182 -0.953190 2.070770 0 M V30 32 H -4.295278 -1.767064 0.958097 0 M V30 33 H -2.291346 -1.629767 -1.232519 0 M V30 34 H -3.599132 -2.816889 -0.928749 0 M V30 35 H -2.258540 -2.717908 0.259849 0 M V30 36 H -4.066913 0.052581 -1.359372 0 M V30 37 H -5.275987 0.180458 -0.036496 0 M V30 38 H -5.244463 -1.214914 -1.205512 0 M V30 39 H 3.847320 3.499594 -1.074607 0 M V30 40 H 2.226853 5.338562 -1.182272 0 M V30 41 H -0.150928 5.077161 -0.734151 0 M V30 42 H -0.954959 2.838775 -0.178818 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 15 M V30 4 1 3 4 M V30 5 1 3 26 M V30 6 1 4 5 M V30 7 1 4 27 M V30 8 1 5 6 M V30 9 1 5 14 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 13 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 8 29 M V30 16 1 9 10 M V30 17 1 9 30 M V30 18 1 9 31 M V30 19 1 10 11 M V30 20 1 10 12 M V30 21 1 10 32 M V30 22 1 11 33 M V30 23 1 11 34 M V30 24 1 11 35 M V30 25 1 12 36 M V30 26 1 12 37 M V30 27 1 12 38 M V30 28 1 13 14 M V30 29 1 13 22 M V30 30 1 14 15 M V30 31 1 15 16 M V30 32 1 16 17 M V30 33 1 17 18 M V30 34 1 17 22 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 22 M V30 42 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

061d9c9e5304e0c28c06074ff3531c1ccba3280e5cfda18e1a27df31aff2e56a

[H].[H].[H].[H].[H].[H].[H].[H].[H]CN([H])(C)C([H])([H])C([H])([H])N1NC2C([H])C([H])C(C)C3SC4C(C([H])C([H])N([H])C4[H])C1C23

[XYZ] 42 H20 C17 S1 N4 C 4.973 -1.791 0.015 C 3.529 -1.707 0.262 C 2.788 -2.880 0.655 C 1.426 -2.901 0.823 C 0.767 -1.606 0.778 N -0.536 -1.215 0.966 N -0.617 0.107 0.608 C -1.933 0.647 0.860 C -2.944 -0.534 1.238 N -3.637 -1.244 0.104 C -2.725 -1.782 -1.061 C -4.862 -0.436 -0.260 C 0.568 0.588 0.183 C 1.507 -0.458 0.350 C 2.849 -0.541 0.002 S 3.613 0.930 -0.798 C 2.274 2.053 -0.655 C 2.689 3.325 -1.074 N 1.803 4.309 -1.037 C 0.531 4.212 -0.698 C 0.076 2.983 -0.302 C 0.922 1.858 -0.178 H 5.477 -2.547 0.777 H 5.438 -0.658 0.197 H 5.255 -2.250 -1.099 H 3.286 -3.885 0.581 H 0.760 -3.738 0.958 H -1.904 1.466 1.664 H -2.253 1.168 -0.052 H -3.716 -0.079 1.886 H -2.520 -1.275 1.886 H -4.116 -2.121 0.510 H -2.137 -0.818 -1.446 H -3.293 -2.317 -1.958 H -2.120 -2.563 -0.608 H -4.480 0.661 -0.626 H -5.598 -0.372 0.744 H -5.271 -1.149 -1.140 H 3.686 3.532 -1.379 H 2.210 5.192 -1.456 H -0.164 4.980 -0.900 H -0.960 2.851 -0.049[\XYZ]

[V2000] ChemNLP 3D 42 37 0 0 0 0 0 0 0 0999 V2000 4.9729 -1.7907 0.0151 C 0 0 0 0 0 1 0 0 0 0 0 0 3.5290 -1.7074 0.2620 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7883 -2.8801 0.6545 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4263 -2.9007 0.8227 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7666 -1.6056 0.7779 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5359 -1.2153 0.9656 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6171 0.1070 0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 0.6473 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -0.5339 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -1.2440 0.1036 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7249 -1.7821 -1.0614 C 0 0 0 0 0 2 0 0 0 0 0 0 -4.8618 -0.4356 -0.2596 C 0 0 0 0 0 1 0 0 0 0 0 0 0.5682 0.5877 0.1830 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5072 -0.4580 0.3499 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8494 -0.5415 0.0019 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6128 0.9304 -0.7979 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 2.0531 -0.6551 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6885 3.3250 -1.0745 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8027 4.3091 -1.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 4.2117 -0.6977 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0761 2.9825 -0.3021 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9220 1.8576 -0.1784 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4771 -2.5466 0.7768 H 0 0 0 0 0 15 0 0 0 0 0 0 5.4376 -0.6584 0.1969 H 0 0 0 0 0 15 0 0 0 0 0 0 5.2549 -2.2503 -1.0987 H 0 0 0 0 0 15 0 0 0 0 0 0 3.2856 -3.8854 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -3.7378 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 1.4662 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 1.1677 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -0.0795 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -1.2749 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 -2.1214 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 -0.8179 -1.4465 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.2934 -2.3173 -1.9577 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.1196 -2.5627 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 0.6614 -0.6258 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.5978 -0.3719 0.7442 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.2709 -1.1491 -1.1396 H 0 0 0 0 0 15 0 0 0 0 0 0 3.6856 3.5321 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 5.1916 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 4.9802 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 2.8514 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 35 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.972921 -1.790650 0.015110 0 VAL=1 M V30 2 C 3.528961 -1.707397 0.262018 0 VAL=3 M V30 3 C 2.788330 -2.880062 0.654532 0 VAL=3 M V30 4 C 1.426326 -2.900690 0.822723 0 VAL=3 M V30 5 C 0.766638 -1.605567 0.777851 0 VAL=3 M V30 6 N -0.535920 -1.215297 0.965634 0 VAL=2 M V30 7 N -0.617081 0.107021 0.608045 0 M V30 8 C -1.933409 0.647303 0.859823 0 M V30 9 C -2.943796 -0.533878 1.238130 0 M V30 10 N -3.636978 -1.243984 0.103628 0 VAL=4 M V30 11 C -2.724872 -1.782064 -1.061408 0 VAL=2 M V30 12 C -4.861817 -0.435553 -0.259568 0 VAL=1 M V30 13 C 0.568179 0.587739 0.183039 0 VAL=3 M V30 14 C 1.507220 -0.458023 0.349949 0 VAL=3 M V30 15 C 2.849436 -0.541468 0.001898 0 VAL=3 M V30 16 S 3.612757 0.930448 -0.797853 0 M V30 17 C 2.274106 2.053079 -0.655111 0 VAL=3 M V30 18 C 2.688531 3.325003 -1.074486 0 VAL=3 M V30 19 N 1.802668 4.309081 -1.037238 0 M V30 20 C 0.530869 4.211666 -0.697713 0 VAL=3 M V30 21 C 0.076110 2.982506 -0.302113 0 VAL=3 M V30 22 C 0.922027 1.857637 -0.178382 0 VAL=3 M V30 23 H 5.477131 -2.546588 0.776788 0 VAL=-1 M V30 24 H 5.437582 -0.658357 0.196943 0 VAL=-1 M V30 25 H 5.254904 -2.250257 -1.098653 0 VAL=-1 M V30 26 H 3.285594 -3.885398 0.581031 0 M V30 27 H 0.759741 -3.737776 0.957892 0 M V30 28 H -1.904430 1.466168 1.664214 0 M V30 29 H -2.253347 1.167725 -0.051861 0 M V30 30 H -3.715584 -0.079485 1.885890 0 M V30 31 H -2.520021 -1.274930 1.886067 0 M V30 32 H -4.115773 -2.121363 0.510026 0 M V30 33 H -2.136918 -0.817888 -1.446498 0 VAL=-1 M V30 34 H -3.293394 -2.317329 -1.957746 0 VAL=-1 M V30 35 H -2.119574 -2.562708 -0.608145 0 M V30 36 H -4.479883 0.661411 -0.625776 0 VAL=-1 M V30 37 H -5.597825 -0.371945 0.744212 0 VAL=-1 M V30 38 H -5.270867 -1.149105 -1.139559 0 VAL=-1 M V30 39 H 3.685555 3.532093 -1.379370 0 M V30 40 H 2.209667 5.191590 -1.456423 0 M V30 41 H -0.164453 4.980215 -0.900049 0 M V30 42 H -0.960266 2.851409 -0.048809 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 15 M V30 4 1 3 4 M V30 5 1 3 26 M V30 6 1 4 5 M V30 7 1 4 27 M V30 8 1 5 6 M V30 9 1 5 14 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 13 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 8 29 M V30 16 1 9 10 M V30 17 1 9 30 M V30 18 1 9 31 M V30 19 1 10 11 M V30 20 1 10 12 M V30 21 1 10 32 M V30 22 1 11 35 M V30 23 1 13 14 M V30 24 1 13 22 M V30 25 1 14 15 M V30 26 1 15 16 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 17 22 M V30 30 1 18 19 M V30 31 1 18 39 M V30 32 1 19 20 M V30 33 1 19 40 M V30 34 1 20 21 M V30 35 1 20 41 M V30 36 1 21 22 M V30 37 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

87b4d81c139f05b1eb02cb7f86dc0f7c09f0cd0af0e837df34ee9bfca4cf1bf5

[H]C1C([H])C(C([H])([H])[H])C2SC3C(C([H])C([H])N([H])C3[H])C3C2C1NN3C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 42 H20 C17 S1 N4 C 5.301 -1.626 0.035 C 3.808 -1.669 0.142 C 3.140 -2.887 0.429 C 1.775 -2.999 0.552 C 1.014 -1.829 0.376 N -0.316 -1.607 0.424 N -0.506 -0.314 0.180 C -1.891 0.143 0.187 C -2.770 -1.072 0.500 N -4.238 -0.787 0.550 C -4.627 0.137 1.649 C -4.804 -0.355 -0.756 C 0.666 0.371 -0.036 C 1.670 -0.610 0.091 C 3.052 -0.521 -0.023 S 3.743 1.062 -0.375 C 2.338 2.096 -0.503 C 2.646 3.414 -0.797 N 1.678 4.345 -0.924 C 0.380 4.045 -0.776 C 0.008 2.755 -0.486 C 0.964 1.728 -0.336 H 5.713 -2.623 -0.109 H 5.604 -0.989 -0.797 H 5.727 -1.206 0.948 H 3.753 -3.773 0.556 H 1.303 -3.947 0.772 H -2.134 0.562 -0.795 H -2.007 0.920 0.948 H -2.490 -1.490 1.470 H -2.618 -1.843 -0.259 H -4.673 -1.690 0.766 H -4.259 1.138 1.436 H -5.714 0.150 1.715 H -4.204 -0.232 2.582 H -5.889 -0.337 -0.668 H -4.438 0.639 -1.005 H -4.506 -1.070 -1.521 H 3.666 3.749 -0.935 H 1.948 5.299 -1.138 H -0.331 4.853 -0.896 H -1.045 2.541 -0.373[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 5.3010 -1.6261 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -1.6693 0.1421 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1403 -2.8874 0.4295 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7751 -2.9987 0.5517 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0144 -1.8286 0.3763 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3161 -1.6073 0.4241 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5056 -0.3137 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 0.1426 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 -1.0723 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -0.7867 0.5499 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.6269 0.1365 1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 -0.3546 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 0.3705 -0.0360 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6700 -0.6102 0.0912 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0521 -0.5212 -0.0234 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7428 1.0623 -0.3753 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 2.0965 -0.5031 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6457 3.4135 -0.7967 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6780 4.3445 -0.9239 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 4.0447 -0.7762 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0082 2.7554 -0.4859 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9642 1.7276 -0.3355 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7130 -2.6234 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 -0.9889 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 -1.2062 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 -3.7733 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -3.9472 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 0.5620 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 0.9204 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -1.4899 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -1.8434 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 -1.6899 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 1.1375 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 0.1496 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2037 -0.2317 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8893 -0.3369 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 0.6389 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5058 -1.0697 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 3.7494 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 5.2985 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 4.8529 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 2.5408 -0.3727 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 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 5.301009 -1.626102 0.034528 0 M V30 2 C 3.807903 -1.669325 0.142133 0 VAL=3 M V30 3 C 3.140256 -2.887380 0.429467 0 VAL=3 M V30 4 C 1.775050 -2.998695 0.551711 0 VAL=3 M V30 5 C 1.014424 -1.828641 0.376304 0 VAL=3 M V30 6 N -0.316065 -1.607275 0.424128 0 VAL=2 M V30 7 N -0.505586 -0.313719 0.180169 0 M V30 8 C -1.890996 0.142629 0.186728 0 M V30 9 C -2.769835 -1.072282 0.500025 0 M V30 10 N -4.237766 -0.786686 0.549860 0 VAL=4 M V30 11 C -4.626939 0.136526 1.648949 0 M V30 12 C -4.803892 -0.354581 -0.755692 0 M V30 13 C 0.666008 0.370549 -0.036002 0 VAL=3 M V30 14 C 1.670030 -0.610237 0.091171 0 VAL=3 M V30 15 C 3.052118 -0.521223 -0.023358 0 VAL=3 M V30 16 S 3.742760 1.062278 -0.375277 0 M V30 17 C 2.337727 2.096451 -0.503117 0 VAL=3 M V30 18 C 2.645676 3.413538 -0.796690 0 VAL=3 M V30 19 N 1.678046 4.344528 -0.923874 0 M V30 20 C 0.379567 4.044692 -0.776222 0 VAL=3 M V30 21 C 0.008246 2.755438 -0.485878 0 VAL=3 M V30 22 C 0.964185 1.727556 -0.335521 0 VAL=3 M V30 23 H 5.713004 -2.623350 -0.109365 0 M V30 24 H 5.604306 -0.988864 -0.797150 0 M V30 25 H 5.727209 -1.206232 0.948207 0 M V30 26 H 3.752722 -3.773334 0.556227 0 M V30 27 H 1.303081 -3.947204 0.771738 0 M V30 28 H -2.133570 0.562005 -0.794843 0 M V30 29 H -2.006993 0.920358 0.948170 0 M V30 30 H -2.490342 -1.489910 1.470217 0 M V30 31 H -2.617956 -1.843414 -0.258963 0 M V30 32 H -4.673065 -1.689860 0.766390 0 M V30 33 H -4.258959 1.137543 1.436438 0 M V30 34 H -5.713902 0.149602 1.715027 0 M V30 35 H -4.203743 -0.231749 2.581944 0 M V30 36 H -5.889270 -0.336890 -0.668138 0 M V30 37 H -4.438377 0.638928 -1.004605 0 M V30 38 H -4.505814 -1.069700 -1.520526 0 M V30 39 H 3.666423 3.749410 -0.934606 0 M V30 40 H 1.947890 5.298527 -1.138259 0 M V30 41 H -0.331348 4.852911 -0.896053 0 M V30 42 H -1.045259 2.540787 -0.372740 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 1 25 M V30 5 1 2 3 M V30 6 1 2 15 M V30 7 1 3 4 M V30 8 1 3 26 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 13 M V30 16 1 8 9 M V30 17 1 8 28 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 10 32 M V30 25 1 11 33 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 22 M V30 33 1 14 15 M V30 34 1 15 16 M V30 35 1 16 17 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 20 21 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

64145487626f37e9e8c71cf92c7c86264ac1c6f48e91d322f527e1c5daa6c85c

[H]C1C([H])C(C([H])([H])[H])C2SC3C(C([H])C([H])N([H])C3[H])C3C2C1NN3C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 42 H20 C17 S1 N4 C 5.298 -1.458 -0.151 C 3.868 -1.617 0.125 C 3.373 -2.788 0.701 C 1.987 -2.964 0.698 C 1.098 -1.912 0.458 N -0.242 -1.749 0.362 N -0.441 -0.469 0.054 C -1.830 -0.232 -0.422 C -2.712 -0.844 0.641 N -4.106 -0.350 0.650 C -4.288 1.015 1.169 C -5.125 -0.582 -0.467 C 0.672 0.211 -0.212 C 1.686 -0.659 0.188 C 3.107 -0.549 -0.106 S 3.699 1.056 -0.649 C 2.227 2.047 -0.511 C 2.443 3.400 -0.285 N 1.434 4.213 -0.302 C 0.168 3.816 -0.527 C -0.115 2.497 -0.530 C 0.913 1.540 -0.460 H 5.888 -2.326 0.159 H 5.430 -1.180 -1.164 H 5.525 -0.482 0.347 H 3.968 -3.631 0.854 H 1.604 -3.905 1.147 H -1.852 -0.835 -1.312 H -2.045 0.816 -0.527 H -2.358 -0.567 1.613 H -2.686 -1.966 0.548 H -4.405 -0.983 1.424 H -5.206 1.441 0.789 H -4.248 0.901 2.264 H -3.487 1.694 0.814 H -5.946 0.134 -0.167 H -4.823 -0.243 -1.430 H -5.315 -1.601 -0.558 H 3.397 3.831 -0.488 H 1.566 5.214 -0.184 H -0.601 4.600 -0.399 H -1.182 2.176 -0.466[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 5.2985 -1.4576 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -1.6173 0.1246 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3734 -2.7881 0.7012 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9875 -2.9645 0.6982 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0978 -1.9122 0.4585 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2417 -1.7485 0.3618 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4408 -0.4692 0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -0.2323 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -0.8436 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1057 -0.3500 0.6496 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.2883 1.0154 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 -0.5815 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 0.2108 -0.2122 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6859 -0.6591 0.1879 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1067 -0.5495 -0.1063 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6990 1.0562 -0.6488 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 2.0472 -0.5111 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4434 3.4000 -0.2848 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4342 4.2127 -0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 3.8164 -0.5271 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1148 2.4972 -0.5297 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9132 1.5396 -0.4598 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8878 -2.3263 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -1.1799 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -0.4816 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -3.6312 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 -3.9047 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 -0.8348 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 0.8164 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 -0.5668 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 -1.9655 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 -0.9832 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 1.4408 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 0.9014 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 1.6942 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 0.1339 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 -0.2428 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3147 -1.6006 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 3.8307 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 5.2136 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 4.5997 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 2.1760 -0.4656 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 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 5.298487 -1.457646 -0.150744 0 M V30 2 C 3.867655 -1.617328 0.124592 0 VAL=3 M V30 3 C 3.373439 -2.788128 0.701167 0 VAL=3 M V30 4 C 1.987499 -2.964467 0.698157 0 VAL=3 M V30 5 C 1.097791 -1.912193 0.458483 0 VAL=3 M V30 6 N -0.241675 -1.748522 0.361752 0 VAL=2 M V30 7 N -0.440811 -0.469158 0.054141 0 M V30 8 C -1.830005 -0.232336 -0.421622 0 M V30 9 C -2.712241 -0.843599 0.640644 0 M V30 10 N -4.105683 -0.350029 0.649623 0 VAL=4 M V30 11 C -4.288321 1.015399 1.168820 0 M V30 12 C -5.125295 -0.581519 -0.466772 0 M V30 13 C 0.671781 0.210843 -0.212222 0 VAL=3 M V30 14 C 1.685851 -0.659095 0.187911 0 VAL=3 M V30 15 C 3.106711 -0.549485 -0.106293 0 VAL=3 M V30 16 S 3.699024 1.056204 -0.648840 0 M V30 17 C 2.227218 2.047224 -0.511106 0 VAL=3 M V30 18 C 2.443377 3.399971 -0.284798 0 VAL=3 M V30 19 N 1.434237 4.212724 -0.301967 0 M V30 20 C 0.168213 3.816382 -0.527104 0 VAL=3 M V30 21 C -0.114814 2.497250 -0.529673 0 VAL=3 M V30 22 C 0.913172 1.539598 -0.459750 0 VAL=3 M V30 23 H 5.887796 -2.326325 0.158551 0 M V30 24 H 5.430310 -1.179886 -1.163502 0 M V30 25 H 5.525045 -0.481558 0.346998 0 M V30 26 H 3.968457 -3.631187 0.853613 0 M V30 27 H 1.604438 -3.904721 1.147362 0 M V30 28 H -1.851758 -0.834779 -1.311620 0 M V30 29 H -2.045227 0.816435 -0.527012 0 M V30 30 H -2.358209 -0.566814 1.612528 0 M V30 31 H -2.685727 -1.965510 0.548426 0 M V30 32 H -4.405486 -0.983224 1.423967 0 M V30 33 H -5.205980 1.440789 0.788856 0 M V30 34 H -4.247799 0.901380 2.263585 0 M V30 35 H -3.486678 1.694176 0.814205 0 M V30 36 H -5.946343 0.133853 -0.167297 0 M V30 37 H -4.822896 -0.242792 -1.430442 0 M V30 38 H -5.314709 -1.600608 -0.558075 0 M V30 39 H 3.396683 3.830744 -0.488101 0 M V30 40 H 1.565784 5.213569 -0.184498 0 M V30 41 H -0.601254 4.599692 -0.399280 0 M V30 42 H -1.181730 2.176018 -0.465576 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 1 25 M V30 5 1 2 3 M V30 6 1 2 15 M V30 7 1 3 4 M V30 8 1 3 26 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 13 M V30 16 1 8 9 M V30 17 1 8 28 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 10 32 M V30 25 1 11 33 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 22 M V30 33 1 14 15 M V30 34 1 15 16 M V30 35 1 16 17 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 20 21 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

73bac97db1126f2f6599d0a50a6c2579fe873368998fb5687384f0b7422b9ff9

[H]C1C([H])C(C([H])([H])[H])C2SC3C(C([H])C([H])N([H])C3[H])C3C2C1NN3C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 42 H20 C17 S1 N4 C 5.131 -1.641 0.341 C 3.664 -1.600 0.095 C 2.951 -2.873 0.149 C 1.636 -3.005 -0.067 C 0.827 -1.832 -0.079 N -0.422 -1.420 0.080 N -0.538 -0.111 -0.002 C -1.893 0.429 0.433 C -2.659 -0.772 1.097 N -4.212 -1.062 0.928 C -5.076 -0.155 1.715 C -4.653 -0.953 -0.555 C 0.736 0.467 -0.038 C 1.575 -0.643 -0.106 C 2.953 -0.483 -0.189 S 3.762 1.160 0.058 C 2.487 2.227 -0.227 C 2.885 3.445 -0.630 N 1.890 4.280 -1.100 C 0.623 3.935 -1.351 C 0.220 2.669 -0.920 C 1.114 1.787 -0.335 H 5.632 -0.811 -0.080 H 5.439 -1.848 1.365 H 5.423 -2.579 -0.113 H 3.562 -3.840 0.117 H 1.246 -3.970 0.113 H -2.271 0.533 -0.584 H -1.851 1.363 0.974 H -2.400 -0.814 2.132 H -2.243 -1.677 0.680 H -4.303 -1.945 1.376 H -4.858 0.944 1.574 H -6.096 -0.400 1.384 H -4.763 -0.269 2.720 H -5.712 -1.136 -0.498 H -4.477 0.061 -0.887 H -4.195 -1.668 -1.225 H 3.875 3.963 -0.597 H 2.109 5.196 -1.406 H -0.077 4.679 -1.752 H -0.827 2.463 -0.960[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 5.1306 -1.6411 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -1.5999 0.0947 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9515 -2.8725 0.1491 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6356 -3.0051 -0.0668 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8271 -1.8320 -0.0794 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4223 -1.4197 0.0805 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5379 -0.1107 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 0.4292 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 -0.7725 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -1.0622 0.9280 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.0758 -0.1550 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -0.9532 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 0.4667 -0.0377 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5746 -0.6432 -0.1060 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9532 -0.4832 -0.1888 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7620 1.1596 0.0579 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 2.2269 -0.2271 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8854 3.4448 -0.6304 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8896 4.2799 -1.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 3.9355 -1.3513 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2203 2.6693 -0.9199 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1137 1.7872 -0.3352 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6320 -0.8108 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 -1.8479 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4233 -2.5795 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 -3.8400 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -3.9697 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 0.5331 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 1.3631 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -0.8137 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -1.6767 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 -1.9445 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8577 0.9440 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0957 -0.4000 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -0.2685 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7119 -1.1361 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4772 0.0612 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 -1.6676 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 3.9630 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 5.1961 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 4.6792 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 2.4629 -0.9603 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 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 5.130601 -1.641064 0.341315 0 M V30 2 C 3.663574 -1.599906 0.094687 0 VAL=3 M V30 3 C 2.951456 -2.872542 0.149061 0 VAL=3 M V30 4 C 1.635590 -3.005068 -0.066822 0 VAL=3 M V30 5 C 0.827088 -1.832033 -0.079378 0 VAL=3 M V30 6 N -0.422339 -1.419671 0.080484 0 VAL=2 M V30 7 N -0.537909 -0.110660 -0.001711 0 M V30 8 C -1.893482 0.429178 0.432567 0 M V30 9 C -2.659229 -0.772490 1.097252 0 M V30 10 N -4.211953 -1.062184 0.927987 0 VAL=4 M V30 11 C -5.075809 -0.154961 1.714777 0 M V30 12 C -4.653109 -0.953250 -0.554783 0 M V30 13 C 0.736448 0.466657 -0.037743 0 VAL=3 M V30 14 C 1.574628 -0.643171 -0.106033 0 VAL=3 M V30 15 C 2.953157 -0.483214 -0.188830 0 VAL=3 M V30 16 S 3.762010 1.159576 0.057938 0 M V30 17 C 2.487038 2.226863 -0.227061 0 VAL=3 M V30 18 C 2.885413 3.444804 -0.630378 0 VAL=3 M V30 19 N 1.889555 4.279885 -1.100038 0 M V30 20 C 0.622855 3.935456 -1.351325 0 VAL=3 M V30 21 C 0.220258 2.669342 -0.919926 0 VAL=3 M V30 22 C 1.113656 1.787189 -0.335188 0 VAL=3 M V30 23 H 5.631969 -0.810773 -0.079786 0 M V30 24 H 5.438983 -1.847921 1.365441 0 M V30 25 H 5.423321 -2.579495 -0.112856 0 M V30 26 H 3.562231 -3.839950 0.116694 0 M V30 27 H 1.246328 -3.969698 0.113355 0 M V30 28 H -2.270824 0.533075 -0.584168 0 M V30 29 H -1.851362 1.363128 0.974068 0 M V30 30 H -2.400082 -0.813726 2.132323 0 M V30 31 H -2.242975 -1.676665 0.680012 0 M V30 32 H -4.302958 -1.944507 1.376019 0 M V30 33 H -4.857719 0.944041 1.574480 0 M V30 34 H -6.095732 -0.400036 1.383704 0 M V30 35 H -4.763423 -0.268524 2.719706 0 M V30 36 H -5.711937 -1.136055 -0.498470 0 M V30 37 H -4.477245 0.061221 -0.886870 0 M V30 38 H -4.195070 -1.667617 -1.224741 0 M V30 39 H 3.875124 3.963034 -0.596868 0 M V30 40 H 2.109235 5.196085 -1.406102 0 M V30 41 H -0.076684 4.679209 -1.752461 0 M V30 42 H -0.827233 2.462929 -0.960349 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 1 25 M V30 5 1 2 3 M V30 6 1 2 15 M V30 7 1 3 4 M V30 8 1 3 26 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 13 M V30 16 1 8 9 M V30 17 1 8 28 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 10 32 M V30 25 1 11 33 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 22 M V30 33 1 14 15 M V30 34 1 15 16 M V30 35 1 16 17 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 20 21 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

e58f9f1c1ad0d5d1d26eecb37c801e3cb1424ca836434acca15898ccc22aa01d

[H]C1C([H])C(C([H])([H])[H])C2SC3C(C([H])C([H])N([H])C3[H])C3C2C1NN3C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 42 H20 C17 S1 N4 C 5.318 -1.599 -0.347 C 3.852 -1.583 0.176 C 3.271 -2.552 1.104 C 2.003 -2.621 1.530 C 1.132 -1.736 0.818 N -0.236 -1.538 0.760 N -0.462 -0.425 0.111 C -1.803 0.073 -0.328 C -2.828 -1.074 -0.143 N -4.229 -0.590 0.338 C -4.127 -0.090 1.740 C -5.059 0.277 -0.652 C 0.663 0.174 -0.281 C 1.722 -0.730 0.018 C 3.040 -0.592 -0.356 S 3.659 0.944 -0.948 C 2.267 2.012 -0.645 C 2.470 3.290 -0.039 N 1.492 4.228 -0.175 C 0.298 3.950 -0.564 C -0.061 2.600 -0.657 C 0.805 1.504 -0.650 H 5.602 -2.720 -0.108 H 5.410 -1.402 -1.384 H 5.992 -0.910 0.078 H 3.911 -3.321 1.544 H 1.659 -3.309 2.287 H -1.888 0.222 -1.379 H -2.141 0.930 0.226 H -2.429 -1.723 0.603 H -3.200 -1.509 -1.101 H -4.839 -1.450 0.287 H -3.853 0.965 1.735 H -5.040 -0.284 2.324 H -3.432 -0.721 2.290 H -5.236 1.328 -0.282 H -4.570 0.305 -1.663 H -5.998 -0.205 -0.832 H 3.193 3.245 0.752 H 1.866 5.167 -0.026 H -0.538 4.687 -0.609 H -1.137 2.394 -0.681[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 5.3181 -1.5990 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 -1.5827 0.1759 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2706 -2.5518 1.1042 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0035 -2.6210 1.5305 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1319 -1.7356 0.8181 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2360 -1.5376 0.7595 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4620 -0.4250 0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 0.0733 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -1.0741 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -0.5896 0.3375 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.1268 -0.0900 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0592 0.2769 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 0.1739 -0.2808 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7216 -0.7299 0.0185 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0401 -0.5923 -0.3555 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6589 0.9437 -0.9475 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 2.0119 -0.6451 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4695 3.2899 -0.0387 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4922 4.2279 -0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 3.9497 -0.5645 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0605 2.6000 -0.6571 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8055 1.5037 -0.6499 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6025 -2.7197 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -1.4015 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -0.9101 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -3.3212 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 -3.3089 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 0.2223 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 0.9296 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -1.7225 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -1.5092 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 -1.4498 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 0.9648 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 -0.2836 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 -0.7213 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 1.3275 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 0.3051 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9979 -0.2052 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 3.2448 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 5.1670 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 4.6874 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 2.3935 -0.6808 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 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 5.318101 -1.599002 -0.347041 0 M V30 2 C 3.852480 -1.582720 0.175874 0 VAL=3 M V30 3 C 3.270586 -2.551781 1.104209 0 VAL=3 M V30 4 C 2.003495 -2.620982 1.530473 0 VAL=3 M V30 5 C 1.131927 -1.735550 0.818136 0 VAL=3 M V30 6 N -0.235963 -1.537636 0.759507 0 VAL=2 M V30 7 N -0.462034 -0.424992 0.111155 0 M V30 8 C -1.802622 0.073290 -0.327851 0 M V30 9 C -2.828427 -1.074150 -0.143070 0 M V30 10 N -4.229390 -0.589552 0.337530 0 VAL=4 M V30 11 C -4.126789 -0.089999 1.740075 0 M V30 12 C -5.059234 0.276921 -0.652227 0 M V30 13 C 0.662511 0.173934 -0.280785 0 VAL=3 M V30 14 C 1.721619 -0.729939 0.018467 0 VAL=3 M V30 15 C 3.040059 -0.592326 -0.355521 0 VAL=3 M V30 16 S 3.658896 0.943708 -0.947518 0 M V30 17 C 2.267052 2.011888 -0.645081 0 VAL=3 M V30 18 C 2.469548 3.289915 -0.038739 0 VAL=3 M V30 19 N 1.492173 4.227866 -0.174858 0 M V30 20 C 0.298167 3.949679 -0.564488 0 VAL=3 M V30 21 C -0.060506 2.600038 -0.657106 0 VAL=3 M V30 22 C 0.805481 1.503720 -0.649892 0 VAL=3 M V30 23 H 5.602489 -2.719717 -0.107815 0 M V30 24 H 5.409743 -1.401542 -1.383911 0 M V30 25 H 5.992244 -0.910144 0.077953 0 M V30 26 H 3.910931 -3.321198 1.544118 0 M V30 27 H 1.659134 -3.308896 2.286803 0 M V30 28 H -1.887788 0.222342 -1.379194 0 M V30 29 H -2.141152 0.929638 0.225844 0 M V30 30 H -2.429433 -1.722515 0.603365 0 M V30 31 H -3.200484 -1.509208 -1.101281 0 M V30 32 H -4.838922 -1.449839 0.287120 0 M V30 33 H -3.852700 0.964828 1.735185 0 M V30 34 H -5.040196 -0.283559 2.323834 0 M V30 35 H -3.431732 -0.721258 2.290397 0 M V30 36 H -5.236078 1.327515 -0.282213 0 M V30 37 H -4.569656 0.305099 -1.663066 0 M V30 38 H -5.997850 -0.205179 -0.832372 0 M V30 39 H 3.192830 3.244839 0.752210 0 M V30 40 H 1.865854 5.166954 -0.026266 0 M V30 41 H -0.538410 4.687360 -0.608627 0 M V30 42 H -1.137006 2.393504 -0.680776 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 1 25 M V30 5 1 2 3 M V30 6 1 2 15 M V30 7 1 3 4 M V30 8 1 3 26 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 13 M V30 16 1 8 9 M V30 17 1 8 28 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 10 32 M V30 25 1 11 33 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 22 M V30 33 1 14 15 M V30 34 1 15 16 M V30 35 1 16 17 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 20 21 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

13630ce9a74ead70887d12a5d05c65f53b07048f063c28bd8979e613194608cf

[H]C1C([H])C(C([H])([H])[H])C2SC3C(C([H])C([H])N([H])C3[H])C3C2C1NN3C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 42 H20 C17 S1 N4 C 5.325 -1.671 0.033 C 3.802 -1.654 0.034 C 3.140 -2.882 0.404 C 1.750 -2.997 0.528 C 0.989 -1.824 0.408 N -0.314 -1.527 0.634 N -0.500 -0.237 0.410 C -1.927 0.197 0.440 C -2.796 -1.073 0.628 N -4.301 -0.882 0.460 C -4.849 0.135 1.462 C -4.793 -0.561 -0.948 C 0.682 0.391 0.036 C 1.676 -0.616 0.102 C 3.060 -0.525 -0.126 S 3.779 1.034 -0.514 C 2.394 2.083 -0.584 C 2.670 3.431 -0.842 N 1.722 4.393 -0.943 C 0.444 4.102 -0.691 C 0.066 2.820 -0.356 C 1.005 1.775 -0.271 H 5.679 -2.620 -0.504 H 5.699 -0.735 -0.553 H 5.718 -1.642 1.119 H 3.744 -3.801 0.486 H 1.333 -3.996 0.740 H -2.151 0.747 -0.513 H -2.048 0.896 1.292 H -2.635 -1.446 1.652 H -2.525 -1.816 -0.107 H -4.701 -1.829 0.612 H -4.375 1.143 1.293 H -5.948 0.190 1.317 H -4.651 -0.215 2.534 H -5.896 -0.612 -0.973 H -4.550 0.441 -1.295 H -4.331 -1.305 -1.621 H 3.707 3.712 -1.133 H 2.025 5.333 -1.126 H -0.307 4.865 -0.768 H -0.955 2.586 -0.040[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 5.3247 -1.6710 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 -1.6541 0.0339 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1395 -2.8820 0.4036 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7499 -2.9965 0.5282 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9886 -1.8243 0.4081 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3141 -1.5274 0.6338 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5000 -0.2371 0.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 0.1970 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 -1.0729 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 -0.8824 0.4596 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.8493 0.1348 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 -0.5614 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 0.3911 0.0358 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6759 -0.6156 0.1024 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0604 -0.5251 -0.1260 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7788 1.0341 -0.5140 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 2.0829 -0.5844 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6699 3.4306 -0.8417 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7222 4.3928 -0.9434 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 4.1017 -0.6910 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0656 2.8204 -0.3561 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0051 1.7748 -0.2713 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6793 -2.6199 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 -0.7353 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -1.6419 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -3.8006 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -3.9961 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 0.7470 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 0.8963 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 -1.4459 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -1.8165 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7009 -1.8289 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 1.1433 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 0.1904 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -0.2150 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8963 -0.6120 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5503 0.4413 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 -1.3052 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 3.7124 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 5.3331 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 4.8645 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 2.5864 -0.0398 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 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 5.324687 -1.671042 0.033266 0 M V30 2 C 3.801665 -1.654143 0.033918 0 VAL=3 M V30 3 C 3.139534 -2.882006 0.403582 0 VAL=3 M V30 4 C 1.749910 -2.996535 0.528225 0 VAL=3 M V30 5 C 0.988599 -1.824308 0.408055 0 VAL=3 M V30 6 N -0.314064 -1.527440 0.633801 0 VAL=2 M V30 7 N -0.499960 -0.237100 0.410425 0 M V30 8 C -1.927119 0.197027 0.440479 0 M V30 9 C -2.796321 -1.072937 0.628289 0 M V30 10 N -4.300581 -0.882400 0.459649 0 VAL=4 M V30 11 C -4.849340 0.134760 1.462316 0 M V30 12 C -4.793251 -0.561408 -0.948183 0 M V30 13 C 0.681850 0.391099 0.035832 0 VAL=3 M V30 14 C 1.675865 -0.615646 0.102419 0 VAL=3 M V30 15 C 3.060379 -0.525132 -0.125961 0 VAL=3 M V30 16 S 3.778845 1.034104 -0.514019 0 M V30 17 C 2.393578 2.082898 -0.584350 0 VAL=3 M V30 18 C 2.669911 3.430581 -0.841698 0 VAL=3 M V30 19 N 1.722225 4.392810 -0.943376 0 M V30 20 C 0.444446 4.101663 -0.691000 0 VAL=3 M V30 21 C 0.065648 2.820395 -0.356069 0 VAL=3 M V30 22 C 1.005065 1.774847 -0.271324 0 VAL=3 M V30 23 H 5.679251 -2.619941 -0.504108 0 M V30 24 H 5.699446 -0.735321 -0.553142 0 M V30 25 H 5.717567 -1.641892 1.119260 0 M V30 26 H 3.743895 -3.800643 0.486408 0 M V30 27 H 1.332806 -3.996149 0.740333 0 M V30 28 H -2.151263 0.747046 -0.513238 0 M V30 29 H -2.047553 0.896314 1.291982 0 M V30 30 H -2.635057 -1.445914 1.651907 0 M V30 31 H -2.524712 -1.816457 -0.106787 0 M V30 32 H -4.700923 -1.828945 0.612497 0 M V30 33 H -4.374649 1.143301 1.293430 0 M V30 34 H -5.947733 0.190423 1.316685 0 M V30 35 H -4.650624 -0.215029 2.533709 0 M V30 36 H -5.896261 -0.611967 -0.972512 0 M V30 37 H -4.550267 0.441257 -1.295256 0 M V30 38 H -4.331428 -1.305206 -1.621149 0 M V30 39 H 3.706955 3.712389 -1.132923 0 M V30 40 H 2.025360 5.333135 -1.126073 0 M V30 41 H -0.306917 4.864501 -0.767545 0 M V30 42 H -0.954641 2.586425 -0.039770 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 1 25 M V30 5 1 2 3 M V30 6 1 2 15 M V30 7 1 3 4 M V30 8 1 3 26 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 13 M V30 16 1 8 9 M V30 17 1 8 28 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 10 32 M V30 25 1 11 33 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 22 M V30 33 1 14 15 M V30 34 1 15 16 M V30 35 1 16 17 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 20 21 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

919f9fa2602215671d6bac97a192de72f1c84a10ccd121a079cb24ca1a26c817

[H].[H]C1C([H])C(C([H])([H])[H])C2SC3C(C([H])C([H])N([H])C3[H])C3C2C1NN3C([H])([H])C([H])N([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 42 H20 C17 S1 N4 C 5.357 -1.498 0.266 C 3.855 -1.625 0.185 C 3.198 -2.904 0.110 C 1.830 -3.049 0.188 C 1.007 -1.918 0.136 N -0.340 -1.708 0.205 N -0.540 -0.409 0.035 C -1.900 0.128 -0.144 C -2.798 -0.956 0.591 N -4.228 -0.733 0.804 C -4.580 0.348 1.811 C -4.919 -0.369 -0.476 C 0.632 0.301 -0.096 C 1.673 -0.658 0.007 C 3.056 -0.511 0.088 S 3.755 1.147 0.002 C 2.322 2.103 -0.380 C 2.696 3.414 -0.722 N 1.675 4.278 -1.094 C 0.365 3.945 -1.058 C -0.019 2.695 -0.616 C 0.902 1.646 -0.354 H 5.760 -2.584 0.382 H 5.761 -0.980 -0.645 H 5.556 -0.912 1.212 H 3.749 -3.899 0.091 H 1.373 -4.029 0.391 H -2.089 0.268 -1.227 H -2.047 1.175 0.332 H -2.340 -1.127 1.621 H -2.886 -1.970 -0.015 H -4.572 -1.624 1.119 H -4.247 1.335 1.311 H -5.617 0.250 2.045 H -3.951 0.273 2.779 H -6.032 -0.400 -0.354 H -4.527 0.588 -0.792 H -4.619 -1.243 -1.122 H 3.779 3.651 -0.730 H 2.024 5.180 -1.573 H -0.353 4.674 -1.370 H -1.063 2.580 -0.412[\XYZ]

[V2000] ChemNLP 3D 42 44 0 0 0 0 0 0 0 0999 V2000 5.3571 -1.4980 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -1.6250 0.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1982 -2.9036 0.1104 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8297 -3.0492 0.1884 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0068 -1.9180 0.1365 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3397 -1.7082 0.2055 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5401 -0.4094 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 0.1281 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 -0.9555 0.5908 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2277 -0.7326 0.8040 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.5800 0.3477 1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 -0.3692 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 0.3010 -0.0955 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6731 -0.6579 0.0069 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0564 -0.5109 0.0882 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7548 1.1466 0.0023 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 2.1031 -0.3801 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6958 3.4140 -0.7216 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6754 4.2777 -1.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 3.9446 -1.0584 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0190 2.6946 -0.6163 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9024 1.6457 -0.3540 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7598 -2.5838 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 -0.9802 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 -0.9116 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -3.8989 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 -4.0289 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 0.2678 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 1.1748 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -1.1272 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -1.9702 -0.0152 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.5720 -1.6242 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 1.3351 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6168 0.2498 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 0.2735 2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 -0.4001 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5267 0.5877 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 -1.2433 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 3.6509 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 5.1796 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 4.6741 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 2.5799 -0.4119 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 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.357127 -1.498027 0.265564 0 M V30 2 C 3.854968 -1.625018 0.184960 0 VAL=3 M V30 3 C 3.198193 -2.903619 0.110361 0 VAL=3 M V30 4 C 1.829656 -3.049199 0.188446 0 VAL=3 M V30 5 C 1.006844 -1.918021 0.136476 0 VAL=3 M V30 6 N -0.339715 -1.708207 0.205483 0 VAL=2 M V30 7 N -0.540131 -0.409363 0.035488 0 M V30 8 C -1.899699 0.128084 -0.144180 0 M V30 9 C -2.798251 -0.955513 0.590828 0 VAL=3 M V30 10 N -4.227720 -0.732600 0.804022 0 VAL=4 M V30 11 C -4.579983 0.347667 1.811091 0 M V30 12 C -4.919343 -0.369250 -0.476000 0 M V30 13 C 0.631785 0.300976 -0.095543 0 VAL=3 M V30 14 C 1.673056 -0.657928 0.006877 0 VAL=3 M V30 15 C 3.056379 -0.510946 0.088174 0 VAL=3 M V30 16 S 3.754799 1.146638 0.002342 0 M V30 17 C 2.321567 2.103071 -0.380058 0 VAL=3 M V30 18 C 2.695759 3.414037 -0.721636 0 VAL=3 M V30 19 N 1.675439 4.277700 -1.093613 0 M V30 20 C 0.364822 3.944567 -1.058356 0 VAL=3 M V30 21 C -0.018966 2.694642 -0.616332 0 VAL=3 M V30 22 C 0.902405 1.645706 -0.354010 0 VAL=3 M V30 23 H 5.759841 -2.583800 0.382183 0 M V30 24 H 5.761040 -0.980222 -0.644750 0 M V30 25 H 5.555945 -0.911566 1.212443 0 M V30 26 H 3.749111 -3.898939 0.090923 0 M V30 27 H 1.372906 -4.028923 0.390975 0 M V30 28 H -2.088526 0.267811 -1.227488 0 M V30 29 H -2.047091 1.174777 0.332457 0 M V30 30 H -2.339856 -1.127228 1.621266 0 M V30 31 H -2.886005 -1.970232 -0.015170 0 VAL=-1 M V30 32 H -4.571979 -1.624242 1.118593 0 M V30 33 H -4.247310 1.335089 1.311433 0 M V30 34 H -5.616847 0.249840 2.044980 0 M V30 35 H -3.951108 0.273464 2.779129 0 M V30 36 H -6.032451 -0.400088 -0.353949 0 M V30 37 H -4.526702 0.587717 -0.791516 0 M V30 38 H -4.618868 -1.243323 -1.122186 0 M V30 39 H 3.779280 3.650883 -0.729766 0 M V30 40 H 2.024070 5.179585 -1.572764 0 M V30 41 H -0.352935 4.674056 -1.370215 0 M V30 42 H -1.063014 2.579856 -0.411925 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 1 25 M V30 5 1 2 3 M V30 6 1 2 15 M V30 7 1 3 4 M V30 8 1 3 26 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 14 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 13 M V30 16 1 8 9 M V30 17 1 8 28 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 10 11 M V30 22 1 10 12 M V30 23 1 10 32 M V30 24 1 11 33 M V30 25 1 11 34 M V30 26 1 11 35 M V30 27 1 12 36 M V30 28 1 12 37 M V30 29 1 12 38 M V30 30 1 13 14 M V30 31 1 13 22 M V30 32 1 14 15 M V30 33 1 15 16 M V30 34 1 16 17 M V30 35 1 17 18 M V30 36 1 17 22 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 22 M V30 44 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

42b31d156147f957c3104b9f224363737ac028a9c31483dfe2b67aa8a4243cfe

[H].[H].[H].[H].[H]C1C([H])C2NN(C([H])([H])C([H])([H])N([H])(C([H])[H])C([H])([H])[H])C3C4C([H])C([H])N([H])C([H])C4SC(C1C)C23

[XYZ] 42 H20 C17 S1 N4 C 5.260 -1.714 0.198 C 3.753 -1.648 0.082 C 3.069 -2.951 0.082 C 1.763 -3.079 0.182 C 1.000 -1.899 0.136 N -0.348 -1.701 0.227 N -0.467 -0.375 0.127 C -1.879 0.027 0.063 C -2.741 -1.089 0.749 N -4.199 -0.731 0.738 C -4.447 0.478 1.670 C -4.705 -0.482 -0.654 C 0.692 0.379 0.068 C 1.686 -0.618 0.099 C 3.053 -0.466 0.113 S 3.731 1.191 0.051 C 2.358 2.177 -0.437 C 2.617 3.453 -0.924 N 1.581 4.323 -1.135 C 0.292 3.978 -0.943 C -0.032 2.665 -0.709 C 1.005 1.726 -0.287 H 5.574 -2.557 -1.235 H 5.806 -0.081 0.213 H 5.627 -2.518 1.729 H 3.707 -3.834 0.067 H 1.221 -4.087 0.089 H -2.214 0.153 -1.025 H -1.970 1.005 0.548 H -2.438 -1.225 1.833 H -2.612 -2.137 0.231 H -4.724 -1.509 1.181 H -4.160 1.423 1.136 H -5.501 0.615 1.815 H -3.934 0.330 2.675 H -5.798 -0.192 -0.320 H -4.180 0.388 -1.128 H -4.765 -1.511 -1.297 H 3.679 3.731 -1.060 H 1.809 5.273 -1.535 H -0.427 4.780 -1.261 H -1.095 2.349 -0.665[\XYZ]

[V2000] ChemNLP 3D 42 41 0 0 0 0 0 0 0 0999 V2000 5.2603 -1.7140 0.1976 C 0 0 0 0 0 1 0 0 0 0 0 0 3.7526 -1.6484 0.0822 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0689 -2.9507 0.0821 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7626 -3.0788 0.1817 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0003 -1.8987 0.1360 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3479 -1.7005 0.2267 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4674 -0.3753 0.1271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 0.0269 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 -1.0892 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 -0.7305 0.7376 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.4474 0.4784 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 -0.4821 -0.6540 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6923 0.3786 0.0681 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6863 -0.6185 0.0988 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0525 -0.4661 0.1133 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7309 1.1909 0.0512 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 2.1773 -0.4368 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6173 3.4532 -0.9239 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5814 4.3230 -1.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 3.9780 -0.9431 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0316 2.6652 -0.7093 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0055 1.7259 -0.2871 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5742 -2.5568 -1.2350 H 0 0 0 0 0 15 0 0 0 0 0 0 5.8058 -0.0811 0.2127 H 0 0 0 0 0 15 0 0 0 0 0 0 5.6272 -2.5176 1.7292 H 0 0 0 0 0 15 0 0 0 0 0 0 3.7074 -3.8344 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -4.0869 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 0.1529 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 1.0047 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -1.2247 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -2.1370 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 -1.5091 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 1.4225 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 0.6149 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 0.3298 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7975 -0.1919 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1796 0.3875 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -1.5111 -1.2970 H 0 0 0 0 0 15 0 0 0 0 0 0 3.6787 3.7310 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 5.2729 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 4.7797 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 2.3493 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 28 1 0 8 29 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 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 22 1 0 21 42 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 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.260322 -1.714022 0.197641 0 VAL=1 M V30 2 C 3.752564 -1.648369 0.082180 0 VAL=3 M V30 3 C 3.068914 -2.950695 0.082094 0 VAL=3 M V30 4 C 1.762630 -3.078825 0.181664 0 VAL=3 M V30 5 C 1.000350 -1.898732 0.136029 0 VAL=3 M V30 6 N -0.347886 -1.700508 0.226680 0 VAL=2 M V30 7 N -0.467448 -0.375285 0.127093 0 M V30 8 C -1.878899 0.026900 0.063153 0 M V30 9 C -2.740885 -1.089202 0.749320 0 M V30 10 N -4.198679 -0.730533 0.737564 0 VAL=4 M V30 11 C -4.447374 0.478387 1.670422 0 M V30 12 C -4.705333 -0.482109 -0.654002 0 VAL=3 M V30 13 C 0.692314 0.378644 0.068088 0 VAL=3 M V30 14 C 1.686267 -0.618458 0.098764 0 VAL=3 M V30 15 C 3.052517 -0.466136 0.113346 0 VAL=3 M V30 16 S 3.730904 1.190947 0.051168 0 M V30 17 C 2.358421 2.177264 -0.436766 0 VAL=3 M V30 18 C 2.617295 3.453185 -0.923864 0 VAL=3 M V30 19 N 1.581428 4.323029 -1.134681 0 M V30 20 C 0.292134 3.977973 -0.943131 0 VAL=3 M V30 21 C -0.031624 2.665224 -0.709296 0 VAL=3 M V30 22 C 1.005487 1.725876 -0.287098 0 VAL=3 M V30 23 H 5.574190 -2.556779 -1.235039 0 VAL=-1 M V30 24 H 5.805792 -0.081126 0.212715 0 VAL=-1 M V30 25 H 5.627224 -2.517558 1.729199 0 VAL=-1 M V30 26 H 3.707367 -3.834393 0.067411 0 M V30 27 H 1.220686 -4.086900 0.088883 0 M V30 28 H -2.213520 0.152905 -1.024749 0 M V30 29 H -1.969653 1.004728 0.548137 0 M V30 30 H -2.438014 -1.224708 1.832552 0 M V30 31 H -2.612047 -2.136979 0.231191 0 M V30 32 H -4.724178 -1.509055 1.180957 0 M V30 33 H -4.160037 1.422501 1.135985 0 M V30 34 H -5.500838 0.614859 1.815366 0 M V30 35 H -3.933996 0.329770 2.674523 0 M V30 36 H -5.797544 -0.191892 -0.320117 0 M V30 37 H -4.179625 0.387531 -1.128211 0 M V30 38 H -4.765110 -1.511131 -1.296988 0 VAL=-1 M V30 39 H 3.678732 3.731003 -1.059861 0 M V30 40 H 1.808680 5.272947 -1.535022 0 M V30 41 H -0.426576 4.779654 -1.261000 0 M V30 42 H -1.095110 2.349312 -0.664558 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 15 M V30 4 1 3 4 M V30 5 1 3 26 M V30 6 1 4 5 M V30 7 1 4 27 M V30 8 1 5 6 M V30 9 1 5 14 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 13 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 8 29 M V30 16 1 9 10 M V30 17 1 9 30 M V30 18 1 9 31 M V30 19 1 10 11 M V30 20 1 10 12 M V30 21 1 10 32 M V30 22 1 11 33 M V30 23 1 11 34 M V30 24 1 11 35 M V30 25 1 12 36 M V30 26 1 12 37 M V30 27 1 13 14 M V30 28 1 13 22 M V30 29 1 14 15 M V30 30 1 15 16 M V30 31 1 16 17 M V30 32 1 17 18 M V30 33 1 17 22 M V30 34 1 18 19 M V30 35 1 18 39 M V30 36 1 19 20 M V30 37 1 19 40 M V30 38 1 20 21 M V30 39 1 20 41 M V30 40 1 21 22 M V30 41 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

cd7dbccfcb8db1dff0697d88b8bd4defec88078ad08533a7cd2f3ddec69170a9

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -6.277 0.181 0.840 O -4.984 0.701 1.088 C -3.889 0.126 0.541 C -3.942 -1.004 -0.296 C -2.774 -1.524 -0.810 C -1.537 -0.941 -0.509 C -0.311 -1.493 -1.053 O -0.201 -2.445 -1.775 O 0.834 -0.806 -0.664 C 0.785 0.266 0.141 N 1.959 0.857 0.455 C 3.279 0.588 0.112 C 3.679 -0.462 -0.714 C 5.023 -0.647 -0.998 C 5.981 0.204 -0.467 C 5.588 1.251 0.356 C 4.248 1.450 0.649 I 3.672 3.055 1.909 N -0.287 0.786 0.644 C -1.486 0.191 0.330 C -2.669 0.717 0.850 H -6.370 -0.849 1.202 H -6.525 0.216 -0.227 H -6.972 0.819 1.391 H -4.888 -1.468 -0.539 H -2.795 -2.394 -1.457 H 1.866 1.668 1.070 H 2.951 -1.137 -1.139 H 5.320 -1.467 -1.642 H 7.031 0.058 -0.689 H 6.331 1.919 0.774 H -2.639 1.586 1.494[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -6.2774 0.1812 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.7009 1.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 0.1258 0.5408 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9417 -1.0036 -0.2958 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7739 -1.5237 -0.8097 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5369 -0.9411 -0.5089 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3107 -1.4926 -1.0527 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2011 -2.4449 -1.7748 O 0 0 0 0 0 1 0 0 0 0 0 0 0.8338 -0.8064 -0.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 0.2664 0.1412 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9585 0.8569 0.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 0.5884 0.1120 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6786 -0.4617 -0.7143 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0227 -0.6473 -0.9982 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9810 0.2037 -0.4672 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5879 1.2508 0.3562 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2481 1.4495 0.6494 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6721 3.0548 1.9087 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 0.7863 0.6444 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4857 0.1912 0.3299 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6687 0.7166 0.8496 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.3703 -0.8494 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5248 0.2156 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 0.8187 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 -1.4675 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 -2.3943 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 1.6676 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -1.1372 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -1.4673 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0313 0.0580 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 1.9191 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 1.5856 1.4943 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.277354 0.181187 0.840350 0 M V30 2 O -4.983919 0.700885 1.087820 0 M V30 3 C -3.889245 0.125834 0.540834 0 VAL=3 M V30 4 C -3.941718 -1.003635 -0.295783 0 VAL=3 M V30 5 C -2.773926 -1.523697 -0.809708 0 VAL=3 M V30 6 C -1.536924 -0.941090 -0.508914 0 VAL=3 M V30 7 C -0.310746 -1.492647 -1.052651 0 VAL=3 M V30 8 O -0.201116 -2.444906 -1.774777 0 VAL=1 M V30 9 O 0.833849 -0.806417 -0.664145 0 M V30 10 C 0.784606 0.266428 0.141237 0 VAL=3 M V30 11 N 1.958517 0.856937 0.455161 0 M V30 12 C 3.278929 0.588392 0.112030 0 VAL=3 M V30 13 C 3.678649 -0.461719 -0.714349 0 VAL=3 M V30 14 C 5.022711 -0.647334 -0.998173 0 VAL=3 M V30 15 C 5.980960 0.203729 -0.467166 0 VAL=3 M V30 16 C 5.587853 1.250804 0.356200 0 VAL=3 M V30 17 C 4.248116 1.449516 0.649359 0 VAL=3 M V30 18 I 3.672126 3.054835 1.908749 0 M V30 19 N -0.287100 0.786328 0.644413 0 VAL=2 M V30 20 C -1.485654 0.191245 0.329923 0 VAL=3 M V30 21 C -2.668694 0.716573 0.849576 0 VAL=3 M V30 22 H -6.370257 -0.849450 1.201982 0 M V30 23 H -6.524786 0.215581 -0.227002 0 M V30 24 H -6.971648 0.818654 1.390511 0 M V30 25 H -4.888471 -1.467527 -0.539314 0 M V30 26 H -2.794694 -2.394272 -1.456641 0 M V30 27 H 1.866251 1.667623 1.069797 0 M V30 28 H 2.950899 -1.137225 -1.139285 0 M V30 29 H 5.319937 -1.467302 -1.641711 0 M V30 30 H 7.031344 0.057969 -0.689444 0 M V30 31 H 6.330763 1.919091 0.774201 0 M V30 32 H -2.639261 1.585608 1.494343 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

585f27256f5003da8b83c0eaafc31aaf3c5f0882915ccfb0a4639f2fdf837051

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -6.432 0.170 0.125 O -5.223 0.439 0.774 C -4.063 -0.118 0.508 C -4.009 -1.151 -0.462 C -2.745 -1.562 -0.916 C -1.565 -0.950 -0.396 C -0.318 -1.339 -0.894 O -0.079 -2.235 -1.690 O 0.772 -0.748 -0.285 C 0.649 0.294 0.582 N 1.826 0.933 0.681 C 3.129 0.728 0.149 C 3.391 -0.380 -0.650 C 4.730 -0.747 -0.926 C 5.746 0.172 -0.764 C 5.483 1.364 -0.117 C 4.232 1.531 0.466 I 3.934 3.093 1.909 N -0.503 0.710 1.054 C -1.598 0.143 0.524 C -2.907 0.355 1.073 H -6.440 -0.946 -0.203 H -6.568 0.882 -0.764 H -7.216 0.432 0.802 H -4.907 -1.605 -0.892 H -2.672 -2.160 -1.742 H 1.824 1.757 1.288 H 2.580 -1.037 -0.901 H 4.833 -1.777 -1.394 H 6.756 0.011 -1.111 H 6.243 2.060 0.069 H -2.895 1.134 1.836[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -6.4325 0.1700 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 0.4395 0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 -0.1178 0.5081 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0089 -1.1506 -0.4617 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7450 -1.5623 -0.9159 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5653 -0.9499 -0.3962 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3175 -1.3394 -0.8944 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0793 -2.2354 -1.6904 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7721 -0.7477 -0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 0.2940 0.5816 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8256 0.9328 0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 0.7275 0.1492 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3910 -0.3803 -0.6499 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7300 -0.7465 -0.9260 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7458 0.1722 -0.7639 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4831 1.3643 -0.1171 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2318 1.5305 0.4661 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9343 3.0927 1.9090 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 0.7103 1.0544 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5984 0.1434 0.5241 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9068 0.3554 1.0731 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4398 -0.9455 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 0.8825 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2163 0.4324 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9075 -1.6048 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -2.1600 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 1.7568 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 -1.0367 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8329 -1.7773 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7560 0.0108 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 2.0603 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 1.1344 1.8359 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.432463 0.169999 0.124533 0 M V30 2 O -5.223014 0.439480 0.773742 0 M V30 3 C -4.063355 -0.117791 0.508077 0 VAL=3 M V30 4 C -4.008917 -1.150568 -0.461725 0 VAL=3 M V30 5 C -2.744965 -1.562326 -0.915852 0 VAL=3 M V30 6 C -1.565280 -0.949913 -0.396235 0 VAL=3 M V30 7 C -0.317541 -1.339382 -0.894399 0 VAL=3 M V30 8 O -0.079274 -2.235372 -1.690415 0 VAL=1 M V30 9 O 0.772070 -0.747683 -0.284698 0 M V30 10 C 0.648770 0.293963 0.581616 0 VAL=3 M V30 11 N 1.825641 0.932846 0.681287 0 M V30 12 C 3.129301 0.727511 0.149187 0 VAL=3 M V30 13 C 3.391005 -0.380294 -0.649866 0 VAL=3 M V30 14 C 4.730029 -0.746529 -0.926038 0 VAL=3 M V30 15 C 5.745779 0.172206 -0.763919 0 VAL=3 M V30 16 C 5.483078 1.364269 -0.117111 0 VAL=3 M V30 17 C 4.231751 1.530531 0.466122 0 VAL=3 M V30 18 I 3.934293 3.092745 1.909011 0 M V30 19 N -0.503415 0.710293 1.054413 0 VAL=2 M V30 20 C -1.598427 0.143356 0.524089 0 VAL=3 M V30 21 C -2.906754 0.355444 1.073050 0 VAL=3 M V30 22 H -6.439775 -0.945534 -0.203425 0 M V30 23 H -6.568089 0.882495 -0.764185 0 M V30 24 H -7.216299 0.432381 0.801826 0 M V30 25 H -4.907493 -1.604752 -0.892122 0 M V30 26 H -2.672286 -2.160007 -1.742227 0 M V30 27 H 1.824395 1.756832 1.287691 0 M V30 28 H 2.579737 -1.036693 -0.900509 0 M V30 29 H 4.832901 -1.777331 -1.393896 0 M V30 30 H 6.755972 0.010805 -1.111334 0 M V30 31 H 6.243260 2.060323 0.068556 0 M V30 32 H -2.895128 1.134393 1.835927 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

11dab1dd3b3b4cf3ab4f076eaff7ef3a92611d48301bf6f12890a30f4dae931f

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -6.205 0.128 -0.028 O -5.225 0.256 0.942 C -3.976 -0.172 0.527 C -3.906 -1.447 0.039 C -2.639 -1.897 -0.380 C -1.579 -0.989 -0.465 C -0.299 -1.419 -0.960 O -0.057 -2.156 -1.870 O 0.697 -0.626 -0.327 C 0.572 0.448 0.459 N 1.679 1.244 0.489 C 2.999 0.761 0.114 C 3.249 -0.305 -0.723 C 4.523 -0.600 -1.150 C 5.639 0.076 -0.659 C 5.365 0.985 0.374 C 4.077 1.428 0.643 I 4.004 3.085 1.934 N -0.567 0.979 0.726 C -1.650 0.319 0.162 C -2.906 0.663 0.717 H -5.975 0.458 -1.003 H -7.059 0.734 0.176 H -6.552 -0.896 -0.205 H -4.807 -2.031 -0.055 H -2.369 -2.957 -0.719 H 1.746 1.815 1.340 H 2.392 -0.904 -1.126 H 4.603 -1.191 -2.159 H 6.666 -0.177 -0.843 H 6.252 1.293 0.917 H -2.921 1.622 1.220[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -6.2051 0.1284 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 0.2559 0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 -0.1715 0.5272 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9056 -1.4473 0.0385 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6386 -1.8965 -0.3795 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5793 -0.9892 -0.4646 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2994 -1.4191 -0.9598 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0570 -2.1564 -1.8695 O 0 0 0 0 0 1 0 0 0 0 0 0 0.6968 -0.6255 -0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 0.4483 0.4592 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6791 1.2442 0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 0.7608 0.1137 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2486 -0.3052 -0.7233 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5233 -0.5997 -1.1502 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6386 0.0757 -0.6591 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3650 0.9855 0.3745 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0775 1.4275 0.6430 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0044 3.0846 1.9338 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 0.9791 0.7264 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6497 0.3190 0.1617 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9064 0.6627 0.7168 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9748 0.4577 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 0.7343 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 -0.8963 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 -2.0308 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 -2.9567 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 1.8151 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -0.9038 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 -1.1909 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6662 -0.1771 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 1.2930 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 1.6223 1.2197 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.205060 0.128371 -0.027940 0 M V30 2 O -5.225366 0.255874 0.941567 0 M V30 3 C -3.976415 -0.171501 0.527193 0 VAL=3 M V30 4 C -3.905603 -1.447310 0.038529 0 VAL=3 M V30 5 C -2.638635 -1.896518 -0.379548 0 VAL=3 M V30 6 C -1.579292 -0.989196 -0.464553 0 VAL=3 M V30 7 C -0.299375 -1.419143 -0.959771 0 VAL=3 M V30 8 O -0.057012 -2.156407 -1.869502 0 VAL=1 M V30 9 O 0.696795 -0.625550 -0.326763 0 M V30 10 C 0.572084 0.448299 0.459245 0 VAL=3 M V30 11 N 1.679134 1.244219 0.488839 0 M V30 12 C 2.998890 0.760815 0.113655 0 VAL=3 M V30 13 C 3.248552 -0.305235 -0.723292 0 VAL=3 M V30 14 C 4.523252 -0.599727 -1.150153 0 VAL=3 M V30 15 C 5.638571 0.075671 -0.659087 0 VAL=3 M V30 16 C 5.365036 0.985473 0.374472 0 VAL=3 M V30 17 C 4.077457 1.427546 0.642964 0 VAL=3 M V30 18 I 4.004441 3.084609 1.933849 0 M V30 19 N -0.567460 0.979114 0.726427 0 VAL=2 M V30 20 C -1.649706 0.319036 0.161739 0 VAL=3 M V30 21 C -2.906395 0.662679 0.716840 0 VAL=3 M V30 22 H -5.974786 0.457708 -1.002645 0 M V30 23 H -7.059340 0.734315 0.176134 0 M V30 24 H -6.551734 -0.896349 -0.205308 0 M V30 25 H -4.807173 -2.030760 -0.055062 0 M V30 26 H -2.368746 -2.956686 -0.718758 0 M V30 27 H 1.745850 1.815108 1.340159 0 M V30 28 H 2.391976 -0.903787 -1.125556 0 M V30 29 H 4.602801 -1.190903 -2.158881 0 M V30 30 H 6.666181 -0.177091 -0.842821 0 M V30 31 H 6.251557 1.293037 0.916595 0 M V30 32 H -2.921387 1.622278 1.219693 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

49fa3e58fa6bf9bb4cf3db92cecbbd1968702e4c71693d8f532b405115ec89c1

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -6.275 0.431 0.869 O -4.926 0.262 1.290 C -3.897 0.010 0.485 C -3.820 -0.762 -0.681 C -2.637 -1.092 -1.258 C -1.456 -0.500 -0.726 C -0.291 -1.329 -0.985 O -0.127 -2.331 -1.659 O 0.907 -0.868 -0.337 C 0.850 0.113 0.456 N 2.006 0.826 0.575 C 3.288 0.518 0.110 C 3.707 -0.412 -0.811 C 5.018 -0.796 -0.916 C 6.045 0.070 -0.379 C 5.618 1.175 0.351 C 4.290 1.345 0.679 I 3.566 3.060 1.784 N -0.181 0.572 1.136 C -1.392 0.265 0.530 C -2.709 0.502 1.050 H -6.648 -0.483 0.571 H -6.359 1.233 0.207 H -6.861 0.811 1.775 H -4.732 -1.200 -1.056 H -2.605 -1.833 -2.108 H 1.993 1.579 1.276 H 2.941 -0.946 -1.442 H 5.334 -1.533 -1.676 H 7.154 -0.219 -0.353 H 6.368 1.907 0.478 H -2.948 0.951 1.932[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -6.2747 0.4309 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 0.2617 1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 0.0102 0.4847 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8195 -0.7621 -0.6812 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6366 -1.0917 -1.2579 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4562 -0.5004 -0.7258 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2907 -1.3291 -0.9851 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1270 -2.3306 -1.6590 O 0 0 0 0 0 1 0 0 0 0 0 0 0.9071 -0.8677 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 0.1134 0.4555 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0057 0.8256 0.5749 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 0.5183 0.1102 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7069 -0.4125 -0.8114 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0182 -0.7963 -0.9161 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0446 0.0701 -0.3795 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6181 1.1745 0.3509 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2896 1.3450 0.6791 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5660 3.0602 1.7840 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 0.5721 1.1360 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3918 0.2651 0.5300 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7086 0.5016 1.0498 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6483 -0.4830 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3592 1.2327 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8613 0.8105 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -1.2004 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -1.8326 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 1.5793 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 -0.9459 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 -1.5332 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1539 -0.2188 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.9068 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 0.9509 1.9316 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.274693 0.430864 0.868705 0 M V30 2 O -4.925824 0.261651 1.289936 0 M V30 3 C -3.897442 0.010172 0.484668 0 VAL=3 M V30 4 C -3.819538 -0.762142 -0.681174 0 VAL=3 M V30 5 C -2.636568 -1.091656 -1.257878 0 VAL=3 M V30 6 C -1.456247 -0.500380 -0.725837 0 VAL=3 M V30 7 C -0.290656 -1.329102 -0.985089 0 VAL=3 M V30 8 O -0.127004 -2.330555 -1.659024 0 VAL=1 M V30 9 O 0.907081 -0.867669 -0.337006 0 M V30 10 C 0.849502 0.113436 0.455526 0 VAL=3 M V30 11 N 2.005683 0.825632 0.574911 0 M V30 12 C 3.287559 0.518312 0.110199 0 VAL=3 M V30 13 C 3.706910 -0.412494 -0.811420 0 VAL=3 M V30 14 C 5.018173 -0.796278 -0.916071 0 VAL=3 M V30 15 C 6.044571 0.070101 -0.379467 0 VAL=3 M V30 16 C 5.618119 1.174522 0.350914 0 VAL=3 M V30 17 C 4.289608 1.344976 0.679136 0 VAL=3 M V30 18 I 3.566006 3.060206 1.783993 0 M V30 19 N -0.180779 0.572052 1.136012 0 VAL=2 M V30 20 C -1.391828 0.265056 0.530008 0 VAL=3 M V30 21 C -2.708566 0.501646 1.049752 0 VAL=3 M V30 22 H -6.648306 -0.483045 0.570976 0 M V30 23 H -6.359201 1.232732 0.206968 0 M V30 24 H -6.861291 0.810508 1.775388 0 M V30 25 H -4.732080 -1.200369 -1.056273 0 M V30 26 H -2.605306 -1.832613 -2.108126 0 M V30 27 H 1.992588 1.579346 1.275804 0 M V30 28 H 2.940690 -0.945861 -1.441774 0 M V30 29 H 5.334230 -1.533244 -1.676296 0 M V30 30 H 7.153926 -0.218838 -0.352591 0 M V30 31 H 6.368133 1.906807 0.477863 0 M V30 32 H -2.948384 0.950885 1.931617 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

c37e08499b6d49c8b4db3382717b79545915730d4bc4888ae9064c105a9bd1a1

[H].[H].[H]C([H])OC1C([H])C([H])C2C(O)OC(N([H])C3C(I)CC([H])C([H])C3[H])NC2C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -6.370 0.139 0.849 O -5.031 0.391 1.309 C -3.947 0.003 0.622 C -3.890 -1.185 -0.163 C -2.722 -1.690 -0.683 C -1.549 -0.911 -0.534 C -0.321 -1.460 -1.065 O -0.262 -2.583 -1.615 O 0.822 -0.593 -0.881 C 0.721 0.530 -0.154 N 1.883 1.298 -0.089 C 3.234 0.708 -0.094 C 3.627 -0.363 -0.911 C 4.980 -0.633 -1.005 C 6.030 -0.090 -0.101 C 5.635 0.908 0.776 C 4.242 1.353 0.772 I 3.733 3.064 1.934 N -0.364 1.045 0.378 C -1.536 0.306 0.274 C -2.731 0.783 0.771 H -6.645 -1.020 0.903 H -6.590 0.388 -0.217 H -7.045 0.659 1.620 H -4.799 -1.879 -0.167 H -2.795 -2.590 -1.257 H 1.843 2.108 0.585 H 2.945 -0.878 -1.585 H 5.473 -1.373 -1.705 H 7.110 -0.525 -0.091 H 6.421 1.284 1.622 H -2.679 1.660 1.447[\XYZ]

[V2000] ChemNLP 3D 32 32 0 0 0 0 0 0 0 0999 V2000 -6.3703 0.1388 0.8490 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0313 0.3910 1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 0.0029 0.6222 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8905 -1.1845 -0.1632 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7220 -1.6902 -0.6834 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5492 -0.9113 -0.5335 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3209 -1.4604 -1.0651 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2623 -2.5827 -1.6150 O 0 0 0 0 0 1 0 0 0 0 0 0 0.8220 -0.5931 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 0.5302 -0.1544 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8826 1.2982 -0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 0.7078 -0.0941 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6268 -0.3627 -0.9115 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9797 -0.6326 -1.0045 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0301 -0.0897 -0.1006 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6354 0.9084 0.7760 C 0 0 0 0 0 2 0 0 0 0 0 0 4.2415 1.3529 0.7722 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7328 3.0638 1.9342 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 1.0450 0.3776 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5364 0.3064 0.2742 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7307 0.7826 0.7712 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6447 -1.0201 0.9025 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.5903 0.3876 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0448 0.6590 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 -1.8792 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -2.5903 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 2.1080 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 -0.8777 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4731 -1.3728 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -0.5251 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 1.2843 1.6217 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.6793 1.6598 1.4472 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 32 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.370327 0.138769 0.848970 0 VAL=3 M V30 2 O -5.031283 0.391040 1.309354 0 M V30 3 C -3.947103 0.002944 0.622182 0 VAL=3 M V30 4 C -3.890498 -1.184509 -0.163173 0 VAL=3 M V30 5 C -2.721963 -1.690242 -0.683443 0 VAL=3 M V30 6 C -1.549247 -0.911325 -0.533513 0 VAL=3 M V30 7 C -0.320911 -1.460372 -1.065123 0 VAL=3 M V30 8 O -0.262326 -2.582722 -1.614982 0 VAL=1 M V30 9 O 0.822020 -0.593089 -0.881444 0 M V30 10 C 0.720641 0.530169 -0.154428 0 VAL=3 M V30 11 N 1.882615 1.298195 -0.088682 0 M V30 12 C 3.234457 0.707774 -0.094126 0 VAL=3 M V30 13 C 3.626785 -0.362687 -0.911492 0 VAL=3 M V30 14 C 4.979745 -0.632577 -1.004523 0 VAL=3 M V30 15 C 6.030062 -0.089693 -0.100647 0 VAL=3 M V30 16 C 5.635436 0.908373 0.775963 0 VAL=2 M V30 17 C 4.241547 1.352919 0.772248 0 VAL=3 M V30 18 I 3.732785 3.063777 1.934157 0 M V30 19 N -0.364253 1.045028 0.377600 0 VAL=2 M V30 20 C -1.536421 0.306382 0.274232 0 VAL=3 M V30 21 C -2.730734 0.782644 0.771248 0 VAL=3 M V30 22 H -6.644734 -1.020135 0.902502 0 VAL=-1 M V30 23 H -6.590279 0.387613 -0.217216 0 M V30 24 H -7.044766 0.659036 1.619551 0 M V30 25 H -4.799065 -1.879231 -0.166699 0 M V30 26 H -2.795353 -2.590264 -1.257399 0 M V30 27 H 1.843280 2.107973 0.584502 0 M V30 28 H 2.945095 -0.877722 -1.585398 0 M V30 29 H 5.473141 -1.372850 -1.704641 0 M V30 30 H 7.110070 -0.525133 -0.091343 0 M V30 31 H 6.421300 1.284335 1.621685 0 VAL=-1 M V30 32 H -2.679331 1.659823 1.447173 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 3 4 M V30 6 1 3 21 M V30 7 1 4 5 M V30 8 1 4 25 M V30 9 1 5 6 M V30 10 1 5 26 M V30 11 1 6 7 M V30 12 1 6 20 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 10 19 M V30 18 1 11 12 M V30 19 1 11 27 M V30 20 1 12 13 M V30 21 1 12 17 M V30 22 1 13 14 M V30 23 1 13 28 M V30 24 1 14 15 M V30 25 1 14 29 M V30 26 1 15 16 M V30 27 1 15 30 M V30 28 1 16 17 M V30 29 1 17 18 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

0bba435fa719a63b5575107989abc4dccad4267939045f79efb25fd65ed3c433

[H].[H].[H]COC1C([H])C([H])C2C(O)OC(N([H])C3C([H])C([H])C([H])C([H])C3I)NC2C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -6.181 -0.001 1.309 O -4.913 0.857 1.023 C -3.842 0.179 0.575 C -3.895 -1.283 0.142 C -2.728 -1.793 -0.389 C -1.531 -0.923 -0.437 C -0.318 -1.476 -1.024 O -0.240 -2.475 -1.665 O 0.812 -0.625 -0.932 C 0.817 0.535 -0.225 N 2.006 1.263 -0.205 C 3.348 0.780 -0.243 C 3.774 -0.273 -1.054 C 5.194 -0.713 -0.914 C 6.118 0.002 -0.033 C 5.650 0.961 0.825 C 4.289 1.445 0.659 I 3.566 2.958 1.958 N -0.273 1.095 0.188 C -1.431 0.375 0.058 C -2.646 0.982 0.542 H -6.190 -0.773 2.282 H -6.637 -0.736 0.269 H -6.868 0.882 1.595 H -4.797 -2.008 0.379 H -2.748 -2.871 -0.799 H 2.041 2.135 0.416 H 3.033 -0.808 -1.645 H 5.612 -1.416 -1.626 H 7.240 -0.228 0.028 H 6.391 1.505 1.524 H -2.391 1.954 0.997[\XYZ]

[V2000] ChemNLP 3D 32 32 0 0 0 0 0 0 0 0999 V2000 -6.1808 -0.0009 1.3092 C 0 0 0 0 0 2 0 0 0 0 0 0 -4.9129 0.8567 1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 0.1789 0.5745 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8954 -1.2829 0.1416 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7278 -1.7930 -0.3893 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5313 -0.9232 -0.4368 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3180 -1.4763 -1.0243 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2402 -2.4747 -1.6652 O 0 0 0 0 0 1 0 0 0 0 0 0 0.8117 -0.6249 -0.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 0.5350 -0.2250 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0062 1.2630 -0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3483 0.7803 -0.2434 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7736 -0.2732 -1.0540 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1939 -0.7128 -0.9140 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1180 0.0019 -0.0330 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6500 0.9611 0.8249 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2893 1.4455 0.6590 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5660 2.9577 1.9576 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 1.0946 0.1876 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4309 0.3753 0.0582 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6458 0.9815 0.5419 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.1899 -0.7726 2.2820 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.6374 -0.7355 0.2685 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.8680 0.8820 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 -2.0084 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -2.8706 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 2.1346 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -0.8084 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -1.4163 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2399 -0.2285 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 1.5049 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 1.9544 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 32 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.180805 -0.000871 1.309179 0 VAL=2 M V30 2 O -4.912931 0.856680 1.022532 0 M V30 3 C -3.842121 0.178939 0.574506 0 VAL=3 M V30 4 C -3.895359 -1.282903 0.141555 0 VAL=3 M V30 5 C -2.727750 -1.793043 -0.389262 0 VAL=3 M V30 6 C -1.531307 -0.923190 -0.436797 0 VAL=3 M V30 7 C -0.317954 -1.476272 -1.024259 0 VAL=3 M V30 8 O -0.240209 -2.474665 -1.665196 0 VAL=1 M V30 9 O 0.811661 -0.624948 -0.931979 0 M V30 10 C 0.817375 0.535005 -0.225017 0 VAL=3 M V30 11 N 2.006191 1.262989 -0.204689 0 M V30 12 C 3.348338 0.780339 -0.243417 0 VAL=3 M V30 13 C 3.773556 -0.273214 -1.054030 0 VAL=3 M V30 14 C 5.193864 -0.712775 -0.914000 0 VAL=3 M V30 15 C 6.118031 0.001927 -0.032959 0 VAL=3 M V30 16 C 5.650012 0.961095 0.824892 0 VAL=3 M V30 17 C 4.289345 1.445480 0.658961 0 VAL=3 M V30 18 I 3.565961 2.957711 1.957616 0 M V30 19 N -0.272569 1.094569 0.187620 0 VAL=2 M V30 20 C -1.430933 0.375334 0.058189 0 VAL=3 M V30 21 C -2.645843 0.981520 0.541868 0 VAL=3 M V30 22 H -6.189871 -0.772628 2.281953 0 VAL=-1 M V30 23 H -6.637370 -0.735540 0.268516 0 VAL=-1 M V30 24 H -6.868029 0.881999 1.594553 0 M V30 25 H -4.797136 -2.008422 0.378777 0 M V30 26 H -2.747671 -2.870564 -0.799109 0 M V30 27 H 2.040604 2.134648 0.416146 0 M V30 28 H 3.032689 -0.808441 -1.645393 0 M V30 29 H 5.611869 -1.416295 -1.625558 0 M V30 30 H 7.239934 -0.228473 0.028371 0 M V30 31 H 6.391475 1.504855 1.524240 0 M V30 32 H -2.391487 1.954386 0.996936 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 2 3 M V30 4 1 3 4 M V30 5 1 3 21 M V30 6 1 4 5 M V30 7 1 4 25 M V30 8 1 5 6 M V30 9 1 5 26 M V30 10 1 6 7 M V30 11 1 6 20 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 9 10 M V30 15 1 10 11 M V30 16 1 10 19 M V30 17 1 11 12 M V30 18 1 11 27 M V30 19 1 12 13 M V30 20 1 12 17 M V30 21 1 13 14 M V30 22 1 13 28 M V30 23 1 14 15 M V30 24 1 14 29 M V30 25 1 15 16 M V30 26 1 15 30 M V30 27 1 16 17 M V30 28 1 16 31 M V30 29 1 17 18 M V30 30 1 19 20 M V30 31 1 20 21 M V30 32 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

43bb0d545b2b92c564313b1ab5ed9bc41f70b92466f8c0c3a03257657a111108

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -6.362 0.157 0.831 O -5.060 0.727 0.929 C -3.944 0.142 0.423 C -4.014 -0.908 -0.549 C -2.829 -1.395 -1.012 C -1.575 -0.907 -0.570 C -0.334 -1.467 -1.077 O -0.256 -2.428 -1.816 O 0.850 -0.935 -0.497 C 0.777 0.082 0.373 N 1.936 0.661 0.689 C 3.274 0.493 0.253 C 3.698 -0.525 -0.607 C 5.014 -0.646 -0.997 C 5.936 0.362 -0.610 C 5.545 1.443 0.116 C 4.198 1.521 0.589 I 3.747 3.095 1.896 N -0.284 0.581 0.917 C -1.522 0.089 0.475 C -2.743 0.610 0.964 H -6.423 -0.873 1.259 H -6.699 0.100 -0.226 H -7.010 0.863 1.334 H -4.927 -1.317 -0.918 H -2.775 -2.244 -1.718 H 1.756 1.400 1.342 H 3.030 -1.331 -0.872 H 5.317 -1.515 -1.591 H 6.967 0.398 -0.943 H 6.278 2.194 0.397 H -2.669 1.414 1.712[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -6.3622 0.1573 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 0.7274 0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9439 0.1425 0.4234 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0142 -0.9084 -0.5492 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8287 -1.3955 -1.0118 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5751 -0.9072 -0.5695 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3335 -1.4671 -1.0765 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2555 -2.4283 -1.8159 O 0 0 0 0 0 1 0 0 0 0 0 0 0.8501 -0.9354 -0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 0.0818 0.3726 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9358 0.6607 0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 0.4931 0.2531 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6976 -0.5248 -0.6074 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0136 -0.6457 -0.9968 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9359 0.3623 -0.6105 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5446 1.4430 0.1163 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1983 1.5209 0.5892 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7471 3.0949 1.8956 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 0.5807 0.9173 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5219 0.0892 0.4748 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7428 0.6100 0.9642 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4228 -0.8734 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6990 0.0998 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0095 0.8627 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9274 -1.3167 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 -2.2443 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 1.3999 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -1.3309 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -1.5154 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9668 0.3976 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2780 2.1939 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 1.4136 1.7122 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.362220 0.157253 0.830812 0 M V30 2 O -5.059957 0.727410 0.929125 0 M V30 3 C -3.943924 0.142478 0.423412 0 VAL=3 M V30 4 C -4.014233 -0.908402 -0.549187 0 VAL=3 M V30 5 C -2.828740 -1.395484 -1.011766 0 VAL=3 M V30 6 C -1.575055 -0.907230 -0.569522 0 VAL=3 M V30 7 C -0.333544 -1.467067 -1.076535 0 VAL=3 M V30 8 O -0.255523 -2.428326 -1.815919 0 VAL=1 M V30 9 O 0.850090 -0.935427 -0.497127 0 M V30 10 C 0.777195 0.081797 0.372633 0 VAL=3 M V30 11 N 1.935830 0.660708 0.689239 0 M V30 12 C 3.273822 0.493144 0.253069 0 VAL=3 M V30 13 C 3.697572 -0.524830 -0.607373 0 VAL=3 M V30 14 C 5.013567 -0.645695 -0.996848 0 VAL=3 M V30 15 C 5.935872 0.362305 -0.610465 0 VAL=3 M V30 16 C 5.544617 1.443012 0.116349 0 VAL=3 M V30 17 C 4.198263 1.520944 0.589183 0 VAL=3 M V30 18 I 3.747142 3.094939 1.895600 0 M V30 19 N -0.283551 0.580681 0.917310 0 VAL=2 M V30 20 C -1.521926 0.089153 0.474804 0 VAL=3 M V30 21 C -2.742823 0.609985 0.964235 0 VAL=3 M V30 22 H -6.422823 -0.873374 1.259454 0 M V30 23 H -6.699015 0.099804 -0.226055 0 M V30 24 H -7.009534 0.862749 1.334256 0 M V30 25 H -4.927357 -1.316715 -0.917535 0 M V30 26 H -2.775140 -2.244254 -1.717658 0 M V30 27 H 1.755555 1.399856 1.342438 0 M V30 28 H 3.029963 -1.330945 -0.872491 0 M V30 29 H 5.316997 -1.515400 -1.591331 0 M V30 30 H 6.966778 0.397639 -0.942946 0 M V30 31 H 6.277989 2.193877 0.397025 0 M V30 32 H -2.668632 1.413604 1.712196 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

3d1fd4d3d33fbd194b2c7d148ad200ecf3db4b0a7cfa48173ee3f3ec2785d9e7

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -5.465 1.526 1.151 O -5.171 0.305 0.499 C -3.890 -0.046 0.247 C -3.718 -1.284 -0.404 C -2.456 -1.732 -0.706 C -1.331 -0.963 -0.370 C 0.004 -1.433 -0.690 O 0.299 -2.460 -1.237 O 1.013 -0.560 -0.301 C 0.748 0.597 0.325 N 1.838 1.326 0.680 C 3.137 1.063 0.167 C 3.683 1.977 -0.730 C 4.948 1.762 -1.254 C 5.663 0.631 -0.880 C 5.121 -0.265 0.029 C 3.859 -0.057 0.575 I 3.121 -1.386 2.034 N -0.421 1.049 0.628 C -1.503 0.272 0.280 C -2.790 0.729 0.587 H -5.022 1.560 2.154 H -6.552 1.572 1.237 H -5.111 2.385 0.569 H -4.597 -1.863 -0.656 H -2.305 -2.682 -1.207 H 1.618 2.289 0.900 H 3.106 2.849 -1.017 H 5.371 2.472 -1.955 H 6.650 0.451 -1.290 H 5.691 -1.135 0.332 H -2.892 1.682 1.088[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -5.4653 1.5260 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1705 0.3045 0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -0.0456 0.2467 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7177 -1.2838 -0.4044 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4555 -1.7320 -0.7064 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3305 -0.9630 -0.3703 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0044 -1.4332 -0.6900 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2986 -2.4599 -1.2371 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0133 -0.5601 -0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 0.5966 0.3253 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8377 1.3264 0.6801 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 1.0632 0.1670 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6828 1.9766 -0.7301 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9483 1.7619 -1.2541 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6627 0.6315 -0.8803 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1214 -0.2651 0.0292 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8586 -0.0574 0.5750 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1211 -1.3857 2.0344 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 1.0494 0.6276 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5033 0.2723 0.2803 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7900 0.7286 0.5874 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0222 1.5596 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5523 1.5724 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 2.3846 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 -1.8627 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 -2.6821 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 2.2888 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 2.8490 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 2.4716 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6496 0.4508 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -1.1353 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 1.6822 1.0882 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.465317 1.525979 1.151483 0 M V30 2 O -5.170502 0.304546 0.498912 0 M V30 3 C -3.889846 -0.045621 0.246703 0 VAL=3 M V30 4 C -3.717674 -1.283781 -0.404396 0 VAL=3 M V30 5 C -2.455502 -1.732013 -0.706421 0 VAL=3 M V30 6 C -1.330539 -0.962975 -0.370303 0 VAL=3 M V30 7 C 0.004362 -1.433191 -0.690012 0 VAL=3 M V30 8 O 0.298629 -2.459949 -1.237063 0 VAL=1 M V30 9 O 1.013332 -0.560121 -0.300643 0 M V30 10 C 0.747820 0.596569 0.325315 0 VAL=3 M V30 11 N 1.837687 1.326400 0.680138 0 M V30 12 C 3.137042 1.063189 0.166973 0 VAL=3 M V30 13 C 3.682826 1.976562 -0.730126 0 VAL=3 M V30 14 C 4.948335 1.761924 -1.254086 0 VAL=3 M V30 15 C 5.662670 0.631488 -0.880319 0 VAL=3 M V30 16 C 5.121409 -0.265064 0.029231 0 VAL=3 M V30 17 C 3.858623 -0.057407 0.574974 0 VAL=3 M V30 18 I 3.121057 -1.385667 2.034378 0 M V30 19 N -0.421271 1.049445 0.627598 0 VAL=2 M V30 20 C -1.503253 0.272297 0.280266 0 VAL=3 M V30 21 C -2.789964 0.728638 0.587384 0 VAL=3 M V30 22 H -5.022200 1.559571 2.153559 0 M V30 23 H -6.552275 1.572405 1.236516 0 M V30 24 H -5.110957 2.384635 0.569404 0 M V30 25 H -4.597495 -1.862712 -0.655628 0 M V30 26 H -2.305000 -2.682139 -1.207209 0 M V30 27 H 1.618242 2.288772 0.899560 0 M V30 28 H 3.106278 2.849009 -1.017079 0 M V30 29 H 5.371420 2.471577 -1.955490 0 M V30 30 H 6.649590 0.450800 -1.290405 0 M V30 31 H 5.691020 -1.135350 0.331699 0 M V30 32 H -2.891926 1.682230 1.088153 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

1d5f40cda0c35b70d0589120b3eddc83f7e0f66586420fb1323fd8215dcf188a

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -5.501 1.526 1.414 O -4.978 0.322 0.974 C -3.859 0.042 0.356 C -3.821 -1.225 -0.222 C -2.643 -1.735 -0.721 C -1.521 -0.896 -0.820 C -0.212 -1.370 -1.310 O 0.186 -2.138 -2.148 O 0.799 -0.516 -0.780 C 0.588 0.498 -0.013 N 1.613 0.886 0.774 C 2.966 0.836 0.178 C 3.378 1.658 -0.887 C 4.644 1.641 -1.351 C 5.580 0.699 -0.746 C 5.157 -0.139 0.184 C 3.871 -0.079 0.733 I 3.351 -1.386 2.332 N -0.525 1.139 0.099 C -1.586 0.413 -0.268 C -2.804 0.844 0.277 H -5.022 1.825 2.445 H -6.598 1.313 1.559 H -5.372 2.255 0.582 H -4.679 -1.870 -0.123 H -2.433 -2.770 -1.025 H 1.459 1.845 1.204 H 2.804 2.435 -1.376 H 4.954 2.306 -2.129 H 6.591 0.903 -1.159 H 5.860 -0.913 0.639 H -2.671 1.780 0.811[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -5.5011 1.5264 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 0.3224 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 0.0422 0.3564 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8213 -1.2248 -0.2217 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6433 -1.7351 -0.7214 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5214 -0.8961 -0.8196 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2120 -1.3696 -1.3099 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1859 -2.1382 -2.1485 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7995 -0.5163 -0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 0.4979 -0.0125 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6130 0.8860 0.7741 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 0.8356 0.1777 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3778 1.6581 -0.8870 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6443 1.6413 -1.3507 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5799 0.6987 -0.7462 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1570 -0.1385 0.1837 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8714 -0.0794 0.7332 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3506 -1.3856 2.3317 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 1.1392 0.0990 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5861 0.4134 -0.2680 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8041 0.8436 0.2766 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0224 1.8245 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5984 1.3128 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3718 2.2547 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 -1.8697 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 -2.7704 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 1.8449 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 2.4353 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 2.3064 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 0.9035 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 -0.9134 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 1.7801 0.8114 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.501083 1.526376 1.413620 0 M V30 2 O -4.978393 0.322401 0.974462 0 M V30 3 C -3.858928 0.042150 0.356415 0 VAL=3 M V30 4 C -3.821349 -1.224755 -0.221669 0 VAL=3 M V30 5 C -2.643284 -1.735089 -0.721367 0 VAL=3 M V30 6 C -1.521427 -0.896088 -0.819596 0 VAL=3 M V30 7 C -0.212000 -1.369600 -1.309850 0 VAL=3 M V30 8 O 0.185932 -2.138198 -2.148486 0 VAL=1 M V30 9 O 0.799471 -0.516277 -0.779989 0 M V30 10 C 0.588223 0.497933 -0.012533 0 VAL=3 M V30 11 N 1.613004 0.886041 0.774144 0 M V30 12 C 2.966172 0.835586 0.177702 0 VAL=3 M V30 13 C 3.377823 1.658140 -0.887000 0 VAL=3 M V30 14 C 4.644251 1.641268 -1.350689 0 VAL=3 M V30 15 C 5.579896 0.698737 -0.746208 0 VAL=3 M V30 16 C 5.156985 -0.138515 0.183655 0 VAL=3 M V30 17 C 3.871401 -0.079445 0.733155 0 VAL=3 M V30 18 I 3.350630 -1.385625 2.331688 0 M V30 19 N -0.524810 1.139170 0.099047 0 VAL=2 M V30 20 C -1.586111 0.413428 -0.267979 0 VAL=3 M V30 21 C -2.804089 0.843581 0.276554 0 VAL=3 M V30 22 H -5.022438 1.824515 2.444553 0 M V30 23 H -6.598397 1.312847 1.559448 0 M V30 24 H -5.371795 2.254657 0.581713 0 M V30 25 H -4.679407 -1.869655 -0.123121 0 M V30 26 H -2.432904 -2.770363 -1.024560 0 M V30 27 H 1.459465 1.844921 1.204357 0 M V30 28 H 2.803942 2.435306 -1.376243 0 M V30 29 H 4.954244 2.306384 -2.129105 0 M V30 30 H 6.591410 0.903469 -1.158972 0 M V30 31 H 5.859971 -0.913423 0.638848 0 M V30 32 H -2.671317 1.780130 0.811440 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

331055d0aef8d82b1d0c7ce8c0263a40a131f777458bf8d157ca734f936d197d

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -5.337 1.343 1.190 O -4.934 0.145 0.639 C -3.722 -0.201 0.412 C -3.362 -1.509 -0.007 C -2.120 -1.840 -0.458 C -1.068 -0.915 -0.289 C 0.257 -1.304 -0.756 O 0.593 -2.325 -1.330 O 1.220 -0.274 -0.663 C 0.854 0.734 0.164 N 1.947 1.489 0.550 C 3.184 1.105 -0.019 C 3.956 1.960 -0.795 C 5.283 1.590 -1.061 C 5.695 0.405 -0.658 C 4.918 -0.506 0.003 C 3.614 -0.146 0.307 I 2.764 -1.290 1.927 N -0.248 1.029 0.780 C -1.287 0.159 0.584 C -2.582 0.515 0.979 H -4.930 1.482 2.199 H -6.423 1.354 1.159 H -4.963 2.134 0.501 H -4.275 -2.110 -0.101 H -1.962 -2.710 -0.954 H 1.821 2.258 1.218 H 3.610 3.002 -0.950 H 5.995 2.359 -1.314 H 6.663 0.187 -0.327 H 5.346 -1.436 0.226 H -2.707 1.411 1.583[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -5.3370 1.3428 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 0.1450 0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 -0.2009 0.4116 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3623 -1.5094 -0.0073 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1197 -1.8404 -0.4579 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0677 -0.9151 -0.2892 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2567 -1.3043 -0.7558 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5932 -2.3248 -1.3305 O 0 0 0 0 0 1 0 0 0 0 0 0 1.2203 -0.2744 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 0.7339 0.1641 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9472 1.4890 0.5497 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 1.1054 -0.0193 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9564 1.9599 -0.7948 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2832 1.5902 -1.0605 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6950 0.4054 -0.6584 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9175 -0.5059 0.0029 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6140 -0.1464 0.3071 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7641 -1.2899 1.9270 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 1.0285 0.7805 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.2868 0.1595 0.5837 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5823 0.5149 0.9786 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9303 1.4821 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4226 1.3543 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9632 2.1339 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -2.1101 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -2.7101 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 2.2579 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 3.0024 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9955 2.3592 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 0.1871 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 -1.4361 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 1.4108 1.5827 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.337014 1.342758 1.190381 0 M V30 2 O -4.933807 0.144971 0.639386 0 M V30 3 C -3.721833 -0.200889 0.411600 0 VAL=3 M V30 4 C -3.362303 -1.509438 -0.007252 0 VAL=3 M V30 5 C -2.119657 -1.840429 -0.457921 0 VAL=3 M V30 6 C -1.067662 -0.915069 -0.289175 0 VAL=3 M V30 7 C 0.256659 -1.304294 -0.755826 0 VAL=3 M V30 8 O 0.593208 -2.324836 -1.330453 0 VAL=1 M V30 9 O 1.220319 -0.274360 -0.662682 0 M V30 10 C 0.853846 0.733923 0.164081 0 VAL=3 M V30 11 N 1.947200 1.489001 0.549740 0 M V30 12 C 3.184322 1.105355 -0.019262 0 VAL=3 M V30 13 C 3.956438 1.959868 -0.794753 0 VAL=3 M V30 14 C 5.283177 1.590183 -1.060521 0 VAL=3 M V30 15 C 5.695024 0.405406 -0.658402 0 VAL=3 M V30 16 C 4.917508 -0.505857 0.002890 0 VAL=3 M V30 17 C 3.614046 -0.146369 0.307061 0 VAL=3 M V30 18 I 2.764089 -1.289885 1.927023 0 M V30 19 N -0.248168 1.028533 0.780483 0 VAL=2 M V30 20 C -1.286804 0.159495 0.583745 0 VAL=3 M V30 21 C -2.582256 0.514873 0.978575 0 VAL=3 M V30 22 H -4.930319 1.482051 2.198955 0 M V30 23 H -6.422553 1.354255 1.159323 0 M V30 24 H -4.963167 2.133916 0.500666 0 M V30 25 H -4.274798 -2.110147 -0.100870 0 M V30 26 H -1.962321 -2.710148 -0.953911 0 M V30 27 H 1.821495 2.257892 1.217801 0 M V30 28 H 3.609770 3.002402 -0.949694 0 M V30 29 H 5.995451 2.359213 -1.314303 0 M V30 30 H 6.662537 0.187131 -0.326596 0 M V30 31 H 5.345861 -1.436139 0.226389 0 M V30 32 H -2.706591 1.410769 1.582723 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

e22f671bc20bcc9217b1a3a1da0bf0f98776cd755377793b43e0333f047a82ce

[H].[H]C1CC(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C([H])C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -5.067 0.881 1.957 O -5.053 0.226 0.672 C -3.803 -0.033 0.107 C -3.490 -1.336 -0.020 C -2.221 -1.653 -0.710 C -1.287 -0.674 -0.841 C 0.110 -1.171 -0.937 O 0.345 -2.263 -1.495 O 1.042 -0.316 -0.354 C 0.679 0.857 0.182 N 1.715 1.452 0.701 C 3.046 1.009 0.175 C 3.436 1.589 -1.011 C 4.676 1.242 -1.425 C 5.576 0.555 -0.674 C 5.158 -0.206 0.429 C 3.795 -0.001 0.785 I 3.093 -1.445 2.136 N -0.524 1.367 0.224 C -1.567 0.590 -0.379 C -2.832 1.027 -0.011 H -4.147 1.344 2.309 H -5.215 0.161 2.700 H -5.711 1.749 1.986 H -4.323 -1.998 0.365 H -2.046 -2.672 -1.060 H 1.642 2.408 1.060 H 2.746 2.219 -1.742 H 5.172 1.581 -2.331 H 6.568 0.506 -1.070 H 5.637 -1.026 0.962 H -3.121 2.076 0.046[\XYZ]

[V2000] ChemNLP 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -5.0672 0.8814 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 0.2260 0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 -0.0335 0.1066 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4896 -1.3357 -0.0201 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2210 -1.6527 -0.7105 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2870 -0.6740 -0.8414 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1098 -1.1714 -0.9369 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3445 -2.2628 -1.4952 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0418 -0.3159 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 0.8573 0.1818 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7148 1.4524 0.7009 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 1.0091 0.1748 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4356 1.5886 -1.0112 C 0 0 0 0 0 2 0 0 0 0 0 0 4.6758 1.2420 -1.4253 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5761 0.5551 -0.6737 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1578 -0.2064 0.4288 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7950 -0.0006 0.7846 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0933 -1.4452 2.1362 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 1.3667 0.2244 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5667 0.5904 -0.3790 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8319 1.0266 -0.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1469 1.3438 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2151 0.1613 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7106 1.7493 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -1.9984 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 -2.6717 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 2.4085 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 2.2191 -1.7418 H 0 0 0 0 0 15 0 0 0 0 0 0 5.1722 1.5807 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 0.5063 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 -1.0264 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 2.0759 0.0458 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 33 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.067210 0.881371 1.956537 0 M V30 2 O -5.053429 0.226024 0.671507 0 M V30 3 C -3.802901 -0.033454 0.106630 0 VAL=3 M V30 4 C -3.489633 -1.335688 -0.020150 0 VAL=3 M V30 5 C -2.221040 -1.652748 -0.710498 0 VAL=3 M V30 6 C -1.287043 -0.673965 -0.841436 0 VAL=3 M V30 7 C 0.109811 -1.171392 -0.936856 0 VAL=3 M V30 8 O 0.344539 -2.262842 -1.495187 0 VAL=1 M V30 9 O 1.041837 -0.315853 -0.353869 0 M V30 10 C 0.678543 0.857322 0.181809 0 VAL=3 M V30 11 N 1.714816 1.452410 0.700894 0 M V30 12 C 3.045960 1.009139 0.174786 0 VAL=3 M V30 13 C 3.435610 1.588568 -1.011164 0 VAL=2 M V30 14 C 4.675794 1.241956 -1.425343 0 VAL=3 M V30 15 C 5.576102 0.555094 -0.673674 0 VAL=3 M V30 16 C 5.157768 -0.206445 0.428827 0 VAL=3 M V30 17 C 3.795047 -0.000565 0.784596 0 VAL=3 M V30 18 I 3.093273 -1.445179 2.136179 0 M V30 19 N -0.524185 1.366720 0.224378 0 VAL=2 M V30 20 C -1.566671 0.590411 -0.378996 0 VAL=3 M V30 21 C -2.831937 1.026562 -0.010963 0 VAL=3 M V30 22 H -4.146853 1.343824 2.308633 0 M V30 23 H -5.215080 0.161298 2.699954 0 M V30 24 H -5.710601 1.749300 1.986385 0 M V30 25 H -4.322615 -1.998362 0.365320 0 M V30 26 H -2.045622 -2.671734 -1.060086 0 M V30 27 H 1.641873 2.408459 1.059921 0 M V30 28 H 2.745579 2.219079 -1.741849 0 VAL=-1 M V30 29 H 5.172188 1.580744 -2.330954 0 M V30 30 H 6.567902 0.506288 -1.070213 0 M V30 31 H 5.636928 -1.026359 0.962233 0 M V30 32 H -3.120740 2.075941 0.045767 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 14 15 M V30 25 1 14 29 M V30 26 1 15 16 M V30 27 1 15 30 M V30 28 1 16 17 M V30 29 1 16 31 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 20 21 M V30 33 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

1d6e798c1a8a0c5f1bf35ac7a9e8315addde1451078f827c63f516441ab65711

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -5.477 1.431 1.208 O -5.079 0.114 0.739 C -3.780 -0.242 0.555 C -3.564 -1.556 0.080 C -2.256 -1.944 -0.240 C -1.185 -0.990 -0.366 C 0.199 -1.274 -0.846 O 0.475 -2.309 -1.431 O 1.142 -0.338 -0.601 C 0.842 0.800 0.092 N 1.927 1.484 0.518 C 3.315 1.214 0.218 C 3.942 1.973 -0.755 C 5.241 1.620 -1.156 C 5.853 0.429 -0.650 C 5.141 -0.329 0.275 C 3.858 -0.012 0.717 I 2.849 -1.365 1.926 N -0.341 1.187 0.467 C -1.392 0.303 0.222 C -2.682 0.675 0.651 H -5.171 1.638 2.287 H -6.608 1.516 1.154 H -5.038 2.164 0.544 H -4.351 -2.380 0.157 H -2.112 -2.958 -0.571 H 1.648 2.332 1.029 H 3.458 2.860 -1.145 H 5.673 2.240 -1.872 H 6.838 0.065 -1.013 H 5.612 -1.182 0.743 H -2.704 1.725 1.036[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -5.4771 1.4310 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0793 0.1140 0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7803 -0.2425 0.5551 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5644 -1.5556 0.0804 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2560 -1.9441 -0.2403 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1853 -0.9896 -0.3664 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1988 -1.2736 -0.8459 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4754 -2.3089 -1.4309 O 0 0 0 0 0 1 0 0 0 0 0 0 1.1417 -0.3381 -0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 0.7995 0.0923 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9266 1.4836 0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 1.2140 0.2181 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9423 1.9728 -0.7550 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2409 1.6198 -1.1563 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8533 0.4289 -0.6504 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1411 -0.3292 0.2751 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8583 -0.0120 0.7170 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8487 -1.3646 1.9259 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 1.1870 0.4665 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3919 0.3033 0.2222 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6818 0.6750 0.6505 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1712 1.6382 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6076 1.5157 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 2.1645 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 -2.3799 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -2.9577 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 2.3322 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 2.8599 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6727 2.2399 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8383 0.0655 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 -1.1824 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 1.7249 1.0361 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.477096 1.431029 1.207920 0 M V30 2 O -5.079329 0.114039 0.739430 0 M V30 3 C -3.780321 -0.242454 0.555105 0 VAL=3 M V30 4 C -3.564380 -1.555551 0.080372 0 VAL=3 M V30 5 C -2.256000 -1.944108 -0.240319 0 VAL=3 M V30 6 C -1.185291 -0.989586 -0.366355 0 VAL=3 M V30 7 C 0.198833 -1.273566 -0.845867 0 VAL=3 M V30 8 O 0.475430 -2.308910 -1.430865 0 VAL=1 M V30 9 O 1.141712 -0.338136 -0.601436 0 M V30 10 C 0.842253 0.799530 0.092255 0 VAL=3 M V30 11 N 1.926619 1.483586 0.517735 0 M V30 12 C 3.315263 1.214037 0.218105 0 VAL=3 M V30 13 C 3.942252 1.972838 -0.754977 0 VAL=3 M V30 14 C 5.240908 1.619818 -1.156292 0 VAL=3 M V30 15 C 5.853340 0.428922 -0.650419 0 VAL=3 M V30 16 C 5.141133 -0.329193 0.275052 0 VAL=3 M V30 17 C 3.858284 -0.011999 0.716990 0 VAL=3 M V30 18 I 2.848665 -1.364610 1.925906 0 M V30 19 N -0.340870 1.186997 0.466513 0 VAL=2 M V30 20 C -1.391942 0.303269 0.222192 0 VAL=3 M V30 21 C -2.681795 0.675012 0.650544 0 VAL=3 M V30 22 H -5.171158 1.638247 2.286640 0 M V30 23 H -6.607563 1.515744 1.153708 0 M V30 24 H -5.037897 2.164456 0.543735 0 M V30 25 H -4.351141 -2.379853 0.157105 0 M V30 26 H -2.112273 -2.957680 -0.570777 0 M V30 27 H 1.648193 2.332187 1.029030 0 M V30 28 H 3.458306 2.859921 -1.145403 0 M V30 29 H 5.672708 2.239867 -1.872350 0 M V30 30 H 6.838258 0.065487 -1.013242 0 M V30 31 H 5.612034 -1.182403 0.743269 0 M V30 32 H -2.703724 1.724903 1.036115 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

40122b46ed6e44b508134963fd5171ab0473d33abbe8b9cb1c229858131af558

[H].[H]C([H])OC1C([H])C([H])C2C(O)OC(N([H])C3C([H])C([H])C([H])C([H])C3I)NC2C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -5.437 1.293 1.235 O -5.033 0.147 0.520 C -3.776 -0.120 0.308 C -3.506 -1.445 -0.243 C -2.255 -1.824 -0.577 C -1.185 -0.948 -0.197 C 0.084 -1.388 -0.596 O 0.355 -2.436 -1.119 O 1.085 -0.464 -0.177 C 0.856 0.783 0.304 N 1.930 1.561 0.402 C 3.242 1.084 0.019 C 3.948 2.065 -0.765 C 5.236 1.726 -1.131 C 5.833 0.521 -0.686 C 5.068 -0.374 0.070 C 3.731 -0.143 0.418 I 2.899 -1.365 1.925 N -0.331 1.198 0.667 C -1.416 0.329 0.422 C -2.732 0.694 0.730 H -5.401 1.103 2.376 H -6.580 1.402 0.936 H -4.921 2.234 0.879 H -4.316 -2.196 -0.286 H -2.107 -2.740 -1.069 H 1.772 2.530 0.539 H 3.477 3.015 -1.021 H 5.804 2.522 -1.715 H 6.905 0.415 -0.879 H 5.423 -1.393 0.450 H -2.967 1.620 1.196[\XYZ]

[V2000] ChemNLP 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -5.4369 1.2929 1.2348 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0331 0.1467 0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 -0.1196 0.3078 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5065 -1.4449 -0.2428 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2551 -1.8235 -0.5773 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1849 -0.9480 -0.1966 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0838 -1.3884 -0.5958 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3546 -2.4364 -1.1193 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0852 -0.4644 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 0.7830 0.3036 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9297 1.5608 0.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 1.0844 0.0195 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9482 2.0647 -0.7653 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2362 1.7256 -1.1306 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8327 0.5215 -0.6861 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0683 -0.3744 0.0704 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7314 -0.1426 0.4175 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8995 -1.3651 1.9245 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 1.1983 0.6669 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4160 0.3287 0.4225 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7319 0.6937 0.7302 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4014 1.1028 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 1.4015 0.9356 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.9213 2.2339 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 -2.1958 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 -2.7396 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 2.5297 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 3.0148 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 2.5215 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9049 0.4151 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 -1.3930 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 1.6195 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 33 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.436912 1.292915 1.234837 0 VAL=3 M V30 2 O -5.033054 0.146748 0.519560 0 M V30 3 C -3.775635 -0.119595 0.307824 0 VAL=3 M V30 4 C -3.506466 -1.444925 -0.242837 0 VAL=3 M V30 5 C -2.255062 -1.823509 -0.577274 0 VAL=3 M V30 6 C -1.184880 -0.948017 -0.196588 0 VAL=3 M V30 7 C 0.083767 -1.388376 -0.595764 0 VAL=3 M V30 8 O 0.354559 -2.436381 -1.119253 0 VAL=1 M V30 9 O 1.085247 -0.464401 -0.177074 0 M V30 10 C 0.856385 0.783042 0.303602 0 VAL=3 M V30 11 N 1.929675 1.560815 0.401970 0 M V30 12 C 3.241914 1.084386 0.019451 0 VAL=3 M V30 13 C 3.948198 2.064656 -0.765283 0 VAL=3 M V30 14 C 5.236191 1.725605 -1.130637 0 VAL=3 M V30 15 C 5.832668 0.521460 -0.686111 0 VAL=3 M V30 16 C 5.068255 -0.374413 0.070354 0 VAL=3 M V30 17 C 3.731400 -0.142612 0.417541 0 VAL=3 M V30 18 I 2.899477 -1.365079 1.924528 0 M V30 19 N -0.331482 1.198331 0.666904 0 VAL=2 M V30 20 C -1.416002 0.328697 0.422495 0 VAL=3 M V30 21 C -2.731861 0.693704 0.730171 0 VAL=3 M V30 22 H -5.401446 1.102753 2.376386 0 M V30 23 H -6.580170 1.401521 0.935619 0 VAL=-1 M V30 24 H -4.921329 2.233882 0.878915 0 M V30 25 H -4.316316 -2.195814 -0.286393 0 M V30 26 H -2.107058 -2.739627 -1.069412 0 M V30 27 H 1.771598 2.529703 0.539337 0 M V30 28 H 3.476874 3.014774 -1.020695 0 M V30 29 H 5.804037 2.521535 -1.715168 0 M V30 30 H 6.904876 0.415075 -0.878913 0 M V30 31 H 5.423427 -1.393029 0.449621 0 M V30 32 H -2.967492 1.619541 1.195917 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 24 M V30 4 1 2 3 M V30 5 1 3 4 M V30 6 1 3 21 M V30 7 1 4 5 M V30 8 1 4 25 M V30 9 1 5 6 M V30 10 1 5 26 M V30 11 1 6 7 M V30 12 1 6 20 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 10 19 M V30 18 1 11 12 M V30 19 1 11 27 M V30 20 1 12 13 M V30 21 1 12 17 M V30 22 1 13 14 M V30 23 1 13 28 M V30 24 1 14 15 M V30 25 1 14 29 M V30 26 1 15 16 M V30 27 1 15 30 M V30 28 1 16 17 M V30 29 1 16 31 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 20 21 M V30 33 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

25d44d77ad5602288be34ce27d73a6a9ad4658744e8d21c6b9d7a3a8a08200e9

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C(OC([H])([H])[H])C([H])C([H])C3C(O)O2)C(I)C1[H]

[XYZ] 32 H11 C15 I1 N2 O3 C -5.531 1.575 0.893 O -5.259 0.327 0.186 C -3.959 -0.007 0.056 C -3.736 -1.130 -0.832 C -2.467 -1.581 -0.930 C -1.351 -0.897 -0.312 C -0.007 -1.397 -0.527 O 0.312 -2.407 -1.065 O 1.036 -0.597 0.022 C 0.730 0.583 0.689 N 1.823 1.381 0.893 C 3.089 1.078 0.239 C 3.518 1.973 -0.705 C 4.638 1.690 -1.520 C 5.389 0.524 -1.280 C 4.961 -0.346 -0.223 C 3.825 -0.071 0.539 I 3.275 -1.413 2.076 N -0.476 1.019 0.973 C -1.557 0.294 0.459 C -2.881 0.676 0.652 H -5.253 1.484 1.933 H -6.651 1.611 0.803 H -5.003 2.391 0.359 H -4.613 -1.663 -1.289 H -2.229 -2.533 -1.454 H 1.567 2.365 0.862 H 2.957 3.008 -0.677 H 4.962 2.467 -2.236 H 6.260 0.320 -1.924 H 5.583 -1.200 0.025 H -3.096 1.527 1.329[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -5.5310 1.5748 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2592 0.3275 0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 -0.0068 0.0561 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7355 -1.1304 -0.8322 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4670 -1.5814 -0.9300 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3506 -0.8969 -0.3116 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0069 -1.3966 -0.5265 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3124 -2.4072 -1.0651 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0358 -0.5969 0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 0.5833 0.6887 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8231 1.3810 0.8927 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 1.0779 0.2394 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5181 1.9727 -0.7053 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6376 1.6898 -1.5195 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3894 0.5241 -1.2800 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9611 -0.3461 -0.2227 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8248 -0.0706 0.5389 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2746 -1.4126 2.0759 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 1.0195 0.9730 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5568 0.2940 0.4594 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8813 0.6762 0.6515 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2531 1.4844 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6506 1.6112 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 2.3914 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6129 -1.6634 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -2.5327 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 2.3653 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 3.0079 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 2.4669 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2605 0.3197 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5832 -1.2000 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 1.5272 1.3287 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 3 4 1 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 32 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 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.530954 1.574771 0.892854 0 M V30 2 O -5.259242 0.327490 0.185516 0 M V30 3 C -3.958638 -0.006785 0.056078 0 VAL=3 M V30 4 C -3.735505 -1.130431 -0.832198 0 VAL=3 M V30 5 C -2.466964 -1.581438 -0.930046 0 VAL=3 M V30 6 C -1.350606 -0.896904 -0.311618 0 VAL=3 M V30 7 C -0.006944 -1.396594 -0.526543 0 VAL=3 M V30 8 O 0.312411 -2.407240 -1.065075 0 VAL=1 M V30 9 O 1.035790 -0.596902 0.022131 0 M V30 10 C 0.730316 0.583319 0.688655 0 VAL=3 M V30 11 N 1.823088 1.380980 0.892673 0 M V30 12 C 3.088893 1.077908 0.239394 0 VAL=3 M V30 13 C 3.518083 1.972719 -0.705347 0 VAL=3 M V30 14 C 4.637595 1.689842 -1.519511 0 VAL=3 M V30 15 C 5.389375 0.524060 -1.279975 0 VAL=3 M V30 16 C 4.961135 -0.346105 -0.222684 0 VAL=3 M V30 17 C 3.824786 -0.070603 0.538862 0 VAL=3 M V30 18 I 3.274619 -1.412592 2.075908 0 M V30 19 N -0.475827 1.019457 0.972989 0 VAL=2 M V30 20 C -1.556790 0.293961 0.459397 0 VAL=3 M V30 21 C -2.881320 0.676203 0.651528 0 VAL=3 M V30 22 H -5.253119 1.484397 1.933000 0 M V30 23 H -6.650558 1.611178 0.802878 0 M V30 24 H -5.003255 2.391358 0.359149 0 M V30 25 H -4.612918 -1.663406 -1.288841 0 M V30 26 H -2.228519 -2.532732 -1.454203 0 M V30 27 H 1.567142 2.365278 0.862310 0 M V30 28 H 2.957483 3.007907 -0.676576 0 M V30 29 H 4.961978 2.466901 -2.235781 0 M V30 30 H 6.260480 0.319716 -1.923760 0 M V30 31 H 5.583210 -1.200023 0.024506 0 M V30 32 H -3.095984 1.527158 1.328719 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 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

682777e7f8c420ec7d664d870c5de41080754ee4287372a95fd435cefbc2d140

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 2.644 -2.137 -0.012 C 2.218 -0.719 -0.213 N 0.920 -0.476 -0.259 C 0.460 0.776 -0.436 C -1.013 0.984 -0.487 C -1.698 -0.066 -1.418 N -2.718 -0.804 -0.699 C -2.125 -1.546 0.416 C -1.528 -0.567 1.447 C -1.679 0.856 0.910 C -3.171 1.153 0.728 C -3.771 0.096 -0.221 C 1.360 1.818 -0.587 N 2.674 1.553 -0.533 C 3.159 0.316 -0.348 C 4.636 0.124 -0.302 H 3.264 -2.471 -0.844 H 1.767 -2.777 0.060 H 3.232 -2.232 0.902 H -1.205 1.999 -0.857 H -0.956 -0.776 -1.792 H -2.162 0.442 -2.267 H -2.906 -2.165 0.864 H -1.350 -2.203 0.010 H -2.058 -0.646 2.399 H -0.476 -0.797 1.633 H -1.224 1.579 1.594 H -3.305 2.159 0.322 H -3.665 1.114 1.702 H -4.524 -0.511 0.288 H -4.237 0.566 -1.090 H 1.068 2.849 -0.743 H 3.330 2.322 -0.636 H 5.159 1.071 -0.416 H 4.952 -0.553 -1.097 H 4.926 -0.329 0.648[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 2.6437 -2.1370 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -0.7194 -0.2132 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9203 -0.4760 -0.2591 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4601 0.7756 -0.4362 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0128 0.9843 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -0.0660 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -0.8044 -0.6995 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -1.5460 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 -0.5673 1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 0.8557 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 1.1528 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 0.0958 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 1.8182 -0.5871 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6741 1.5530 -0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 0.3157 -0.3483 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6355 0.1236 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -2.4708 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 -2.7770 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -2.2320 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 1.9986 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -0.7762 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 0.4416 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 -2.1654 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 -2.2026 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -0.6462 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 -0.7966 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 1.5794 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 2.1590 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 1.1141 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 -0.5106 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 0.5657 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 2.8493 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 2.3215 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 1.0715 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9515 -0.5532 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -0.3289 0.6480 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.643712 -2.136977 -0.011708 0 M V30 2 C 2.218275 -0.719435 -0.213169 0 VAL=3 M V30 3 N 0.920263 -0.476010 -0.259090 0 VAL=2 M V30 4 C 0.460119 0.775600 -0.436230 0 VAL=3 M V30 5 C -1.012757 0.984340 -0.486874 0 M V30 6 C -1.697909 -0.065963 -1.417945 0 M V30 7 N -2.717726 -0.804361 -0.699462 0 M V30 8 C -2.125157 -1.546007 0.416166 0 M V30 9 C -1.527596 -0.567315 1.447292 0 M V30 10 C -1.678694 0.855723 0.909705 0 M V30 11 C -3.170676 1.152816 0.728267 0 M V30 12 C -3.770921 0.095754 -0.220643 0 M V30 13 C 1.360152 1.818179 -0.587123 0 VAL=3 M V30 14 N 2.674102 1.552983 -0.533019 0 M V30 15 C 3.158510 0.315664 -0.348277 0 VAL=3 M V30 16 C 4.635505 0.123640 -0.301618 0 M V30 17 H 3.264135 -2.470790 -0.844330 0 M V30 18 H 1.766517 -2.776959 0.059668 0 M V30 19 H 3.231559 -2.232002 0.902175 0 M V30 20 H -1.205179 1.998576 -0.856907 0 M V30 21 H -0.955738 -0.776193 -1.792070 0 M V30 22 H -2.161847 0.441584 -2.266836 0 M V30 23 H -2.905808 -2.165415 0.863764 0 M V30 24 H -1.350486 -2.202613 0.010240 0 M V30 25 H -2.058250 -0.646153 2.399088 0 M V30 26 H -0.475596 -0.796565 1.632998 0 M V30 27 H -1.223592 1.579441 1.594159 0 M V30 28 H -3.304786 2.158985 0.322432 0 M V30 29 H -3.664597 1.114114 1.701927 0 M V30 30 H -4.523764 -0.510576 0.288331 0 M V30 31 H -4.236892 0.565746 -1.090406 0 M V30 32 H 1.068087 2.849273 -0.742525 0 M V30 33 H 3.330077 2.321539 -0.635848 0 M V30 34 H 5.159486 1.071452 -0.416249 0 M V30 35 H 4.951505 -0.553212 -1.097313 0 M V30 36 H 4.925965 -0.328866 0.647958 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

505b7d0b1d95d9042947a3c86dcdc8177a9147fd2ea43bfad4e12dcabec7ed7c

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 2.877 -2.127 -0.160 C 2.379 -0.703 -0.363 N 1.165 -0.604 -0.717 C 0.466 0.526 -0.720 C -0.996 0.731 -0.668 C -1.970 -0.352 -1.380 N -3.000 -0.695 -0.520 C -2.598 -1.458 0.590 C -1.427 -0.737 1.381 C -1.473 0.758 0.863 C -2.931 1.202 0.950 C -3.681 0.568 -0.177 C 1.248 1.623 -0.715 N 2.568 1.527 -0.492 C 3.211 0.405 -0.283 C 4.591 0.566 0.242 H 3.607 -2.181 0.614 H 3.134 -2.559 -1.143 H 2.126 -2.715 0.331 H -1.167 1.685 -0.981 H -1.313 -1.178 -1.504 H -2.380 0.147 -2.234 H -3.414 -1.688 1.236 H -2.278 -2.403 0.153 H -1.729 -0.796 2.386 H -0.510 -1.290 1.220 H -0.845 1.499 1.353 H -2.964 2.281 0.628 H -3.347 1.137 1.913 H -4.755 0.422 0.072 H -3.693 1.254 -1.037 H 0.838 2.595 -0.620 H 3.014 2.454 -0.450 H 4.851 1.478 0.663 H 5.346 0.433 -0.516 H 4.706 -0.339 0.921[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 2.8766 -2.1267 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -0.7026 -0.3629 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1648 -0.6040 -0.7173 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4657 0.5264 -0.7204 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9965 0.7306 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -0.3522 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.6946 -0.5201 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -1.4578 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7369 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 0.7579 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 1.2024 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 0.5678 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 1.6234 -0.7152 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5675 1.5274 -0.4918 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 0.4049 -0.2831 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5914 0.5662 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -2.1806 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -2.5591 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 -2.7148 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 1.6847 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 -1.1776 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 0.1468 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 -1.6882 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 -2.4029 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -0.7965 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 -1.2899 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 1.4991 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 2.2811 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 1.1368 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 0.4217 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 1.2538 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 2.5945 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 2.4545 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 1.4780 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 0.4329 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -0.3389 0.9209 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.876632 -2.126732 -0.159548 0 M V30 2 C 2.379015 -0.702585 -0.362892 0 VAL=3 M V30 3 N 1.164766 -0.604038 -0.717324 0 VAL=2 M V30 4 C 0.465750 0.526427 -0.720421 0 VAL=3 M V30 5 C -0.996465 0.730589 -0.667916 0 M V30 6 C -1.970365 -0.352183 -1.380182 0 M V30 7 N -2.999974 -0.694573 -0.520076 0 M V30 8 C -2.598180 -1.457821 0.590321 0 M V30 9 C -1.426876 -0.736856 1.380612 0 M V30 10 C -1.472934 0.757927 0.863026 0 M V30 11 C -2.931416 1.202355 0.950044 0 M V30 12 C -3.680739 0.567783 -0.177289 0 M V30 13 C 1.248126 1.623377 -0.715155 0 VAL=3 M V30 14 N 2.567539 1.527373 -0.491810 0 M V30 15 C 3.210913 0.404899 -0.283128 0 VAL=3 M V30 16 C 4.591376 0.566220 0.242198 0 M V30 17 H 3.606587 -2.180575 0.614500 0 M V30 18 H 3.133881 -2.559057 -1.143325 0 M V30 19 H 2.125786 -2.714795 0.331112 0 M V30 20 H -1.166970 1.684665 -0.980956 0 M V30 21 H -1.312731 -1.177604 -1.503502 0 M V30 22 H -2.380264 0.146764 -2.233764 0 M V30 23 H -3.414087 -1.688243 1.236152 0 M V30 24 H -2.278187 -2.402949 0.153176 0 M V30 25 H -1.729096 -0.796456 2.386365 0 M V30 26 H -0.510230 -1.289930 1.219893 0 M V30 27 H -0.844942 1.499060 1.353051 0 M V30 28 H -2.964452 2.281079 0.627603 0 M V30 29 H -3.347494 1.136776 1.912608 0 M V30 30 H -4.755442 0.421745 0.072360 0 M V30 31 H -3.692535 1.253775 -1.036610 0 M V30 32 H 0.838103 2.594514 -0.619732 0 M V30 33 H 3.014466 2.454486 -0.449578 0 M V30 34 H 4.851286 1.478024 0.663277 0 M V30 35 H 5.345957 0.432858 -0.515950 0 M V30 36 H 4.706206 -0.338871 0.920890 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

f49aec67851774824e9996464135e566db3cecd66106474d2381b1a7d80819c2

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 2.937 -2.168 -0.589 C 2.281 -0.833 -0.313 N 1.006 -0.676 -0.395 C 0.438 0.605 -0.249 C -0.998 0.891 -0.486 C -1.515 -0.412 -1.371 N -2.665 -0.942 -0.502 C -1.981 -1.352 0.701 C -1.768 -0.131 1.554 C -1.900 1.176 0.770 C -3.393 1.371 0.397 C -3.782 0.122 -0.435 C 1.284 1.632 0.024 N 2.608 1.447 0.028 C 3.135 0.272 -0.274 C 4.580 0.299 -0.757 H 3.926 -2.157 -1.117 H 2.247 -2.765 -1.201 H 3.176 -2.589 0.331 H -0.995 1.877 -0.973 H -0.841 -1.258 -1.432 H -1.833 -0.093 -2.379 H -2.482 -2.173 1.262 H -1.099 -1.853 0.384 H -2.348 -0.102 2.488 H -0.694 -0.140 1.847 H -1.331 1.983 1.207 H -3.432 2.336 -0.159 H -3.875 1.462 1.335 H -4.626 -0.377 0.069 H -4.155 0.405 -1.396 H 0.860 2.639 0.124 H 3.265 2.205 0.040 H 4.782 0.935 -1.570 H 5.008 -0.733 -0.941 H 5.134 0.606 0.141[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 2.9370 -2.1677 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -0.8333 -0.3125 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0064 -0.6761 -0.3953 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4377 0.6052 -0.2493 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9977 0.8907 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -0.4123 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 -0.9418 -0.5025 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -1.3515 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -0.1310 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 1.1762 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 1.3710 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 0.1216 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 1.6321 0.0244 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6080 1.4475 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.2718 -0.2739 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5804 0.2986 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9257 -2.1574 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -2.7653 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 -2.5895 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 1.8766 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -1.2577 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -0.0935 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -2.1730 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -1.8529 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -0.1016 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 -0.1405 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 1.9833 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 2.3355 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 1.4616 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -0.3775 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 0.4053 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 2.6394 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 2.2052 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 0.9348 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 -0.7335 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 0.6058 0.1411 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.936992 -2.167714 -0.589396 0 M V30 2 C 2.280985 -0.833274 -0.312542 0 VAL=3 M V30 3 N 1.006418 -0.676051 -0.395323 0 VAL=2 M V30 4 C 0.437713 0.605188 -0.249260 0 VAL=3 M V30 5 C -0.997735 0.890727 -0.486007 0 M V30 6 C -1.515031 -0.412253 -1.370925 0 M V30 7 N -2.665304 -0.941803 -0.502487 0 M V30 8 C -1.980594 -1.351502 0.701287 0 M V30 9 C -1.767846 -0.130975 1.554139 0 M V30 10 C -1.899744 1.176225 0.769986 0 M V30 11 C -3.392649 1.370987 0.397238 0 M V30 12 C -3.781668 0.121576 -0.434770 0 M V30 13 C 1.283671 1.632079 0.024406 0 VAL=3 M V30 14 N 2.608005 1.447460 0.027770 0 M V30 15 C 3.134960 0.271777 -0.273887 0 VAL=3 M V30 16 C 4.580376 0.298554 -0.757050 0 M V30 17 H 3.925731 -2.157360 -1.116848 0 M V30 18 H 2.246687 -2.765265 -1.201473 0 M V30 19 H 3.176081 -2.589490 0.330714 0 M V30 20 H -0.994797 1.876626 -0.973197 0 M V30 21 H -0.840999 -1.257719 -1.432350 0 M V30 22 H -1.833177 -0.093492 -2.378504 0 M V30 23 H -2.481648 -2.172981 1.261592 0 M V30 24 H -1.098951 -1.852892 0.383664 0 M V30 25 H -2.347971 -0.101615 2.488061 0 M V30 26 H -0.694203 -0.140498 1.847102 0 M V30 27 H -1.331141 1.983278 1.206555 0 M V30 28 H -3.431705 2.335548 -0.159188 0 M V30 29 H -3.875086 1.461639 1.334773 0 M V30 30 H -4.626289 -0.377457 0.068668 0 M V30 31 H -4.155357 0.405336 -1.396214 0 M V30 32 H 0.860163 2.639415 0.123755 0 M V30 33 H 3.265066 2.205206 0.039591 0 M V30 34 H 4.781985 0.934804 -1.570177 0 M V30 35 H 5.008175 -0.733465 -0.941377 0 M V30 36 H 5.134182 0.605809 0.141108 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

16dff986e5f97f78c860617e51840d881beaeba6d8f1c80a44dbe2506a89c948

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 2.700 -2.140 0.319 C 2.542 -0.657 0.146 N 1.278 -0.391 0.441 C 0.586 0.667 0.071 C -0.896 0.758 -0.081 C -1.311 -0.133 -1.222 N -2.614 -0.698 -1.015 C -2.568 -1.548 0.225 C -2.099 -0.735 1.543 C -1.911 0.779 1.084 C -3.280 1.144 0.595 C -3.542 0.382 -0.655 C 1.232 1.777 -0.464 N 2.566 1.628 -0.700 C 3.267 0.424 -0.566 C 4.498 0.137 -1.438 H 3.316 -2.634 -0.387 H 1.693 -2.485 0.300 H 3.225 -2.338 1.289 H -0.925 1.784 -0.499 H -0.574 -0.875 -1.462 H -1.273 0.354 -2.179 H -3.433 -2.137 0.379 H -1.820 -2.349 0.006 H -2.624 -1.020 2.459 H -1.130 -1.102 1.837 H -1.458 1.493 1.751 H -3.443 2.177 0.504 H -3.861 0.828 1.491 H -4.440 -0.171 -0.418 H -3.590 1.028 -1.454 H 0.778 2.736 -0.703 H 3.059 2.346 -1.245 H 4.640 0.877 -2.184 H 4.434 -0.773 -1.989 H 5.435 -0.028 -0.775[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 2.6995 -2.1395 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 -0.6569 0.1461 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2782 -0.3911 0.4406 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5857 0.6666 0.0709 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8962 0.7580 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -0.1332 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 -0.6982 -1.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -1.5482 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -0.7347 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 0.7788 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 1.1440 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 0.3815 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 1.7773 -0.4636 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5659 1.6277 -0.6998 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 0.4236 -0.5658 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4975 0.1367 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.6337 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -2.4848 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 -2.3383 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 1.7838 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 -0.8750 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 0.3537 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 -2.1370 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -2.3493 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -1.0197 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 -1.1023 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 1.4925 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 2.1774 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 0.8284 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 -0.1712 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 1.0278 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 2.7363 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 2.3461 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 0.8774 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -0.7727 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 -0.0276 -0.7750 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.699513 -2.139515 0.318576 0 M V30 2 C 2.542053 -0.656937 0.146057 0 VAL=3 M V30 3 N 1.278246 -0.391148 0.440649 0 VAL=2 M V30 4 C 0.585681 0.666551 0.070949 0 VAL=3 M V30 5 C -0.896163 0.758033 -0.080990 0 M V30 6 C -1.310811 -0.133161 -1.222185 0 M V30 7 N -2.614180 -0.698165 -1.014734 0 M V30 8 C -2.568445 -1.548247 0.224637 0 M V30 9 C -2.098733 -0.734713 1.543124 0 M V30 10 C -1.911109 0.778804 1.084055 0 M V30 11 C -3.279588 1.144031 0.594760 0 M V30 12 C -3.542121 0.381549 -0.655394 0 M V30 13 C 1.232237 1.777319 -0.463642 0 VAL=3 M V30 14 N 2.565949 1.627691 -0.699755 0 M V30 15 C 3.266637 0.423640 -0.565814 0 VAL=3 M V30 16 C 4.497519 0.136722 -1.437996 0 M V30 17 H 3.316020 -2.633686 -0.386872 0 M V30 18 H 1.693046 -2.484782 0.300392 0 M V30 19 H 3.224630 -2.338259 1.289212 0 M V30 20 H -0.925412 1.783820 -0.498684 0 M V30 21 H -0.573526 -0.874971 -1.461726 0 M V30 22 H -1.273446 0.353710 -2.178990 0 M V30 23 H -3.433156 -2.137019 0.378667 0 M V30 24 H -1.820261 -2.349273 0.006248 0 M V30 25 H -2.624443 -1.019687 2.459060 0 M V30 26 H -1.129849 -1.102317 1.836906 0 M V30 27 H -1.457732 1.492549 1.750668 0 M V30 28 H -3.443116 2.177354 0.503682 0 M V30 29 H -3.860601 0.828420 1.490541 0 M V30 30 H -4.439922 -0.171197 -0.418111 0 M V30 31 H -3.589972 1.027786 -1.454212 0 M V30 32 H 0.778259 2.736282 -0.703154 0 M V30 33 H 3.058783 2.346135 -1.244630 0 M V30 34 H 4.639634 0.877388 -2.183552 0 M V30 35 H 4.433824 -0.772665 -1.989019 0 M V30 36 H 5.434938 -0.027570 -0.774983 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

cd5485acde7728c0278aa23156cd715a5ee74abc522abeea0ee3e37328a65823

[H].[H].[H].[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C)N1[H]

[XYZ] 36 H20 C13 N3 C 2.690 -2.121 0.115 C 2.289 -0.693 -0.063 N 1.013 -0.459 0.009 C 0.504 0.740 -0.261 C -0.979 0.925 -0.319 C -1.597 -0.034 -1.405 N -2.741 -0.741 -0.828 C -2.292 -1.568 0.304 C -1.735 -0.703 1.482 C -1.716 0.767 1.015 C -3.201 1.130 0.751 C -3.779 0.209 -0.360 C 1.362 1.833 -0.615 N 2.674 1.548 -0.700 C 3.205 0.326 -0.468 C 4.695 0.181 -0.586 H 3.193 -2.520 -0.734 H 1.797 -2.715 0.403 H 3.423 -2.193 0.941 H -1.181 1.956 -0.686 H -0.875 -0.782 -1.734 H -1.913 0.581 -2.252 H -3.117 -2.197 0.669 H -1.512 -2.232 -0.025 H -2.379 -0.718 2.393 H -0.728 -1.068 1.806 H -1.219 1.388 1.815 H -3.245 2.220 0.421 H -3.764 1.021 1.675 H -4.648 -0.411 -0.029 H -4.187 0.799 -1.216 H 1.046 2.849 -0.942 H 3.350 2.263 -1.022 H 5.116 1.118 -1.283 H 4.894 -0.909 -1.054 H 5.161 0.271 0.574[\XYZ]

[V2000] ChemNLP 3D 36 35 0 0 0 0 0 0 0 0999 V2000 2.6901 -2.1207 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 -0.6934 -0.0634 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0133 -0.4588 0.0085 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5044 0.7403 -0.2605 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9788 0.9252 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -0.0341 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 -0.7406 -0.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 -1.5681 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -0.7028 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 0.7665 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 1.1296 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 0.2086 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 1.8330 -0.6146 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6739 1.5478 -0.6999 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 0.3264 -0.4677 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6948 0.1807 -0.5858 C 0 0 0 0 0 1 0 0 0 0 0 0 3.1930 -2.5204 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -2.7148 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 -2.1934 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 1.9564 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -0.7818 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 0.5808 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 -2.1968 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -2.2322 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -0.7178 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -1.0681 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 1.3880 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 2.2199 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 1.0207 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -0.4111 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1873 0.7990 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 2.8493 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 2.2632 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 1.1183 -1.2825 H 0 0 0 0 0 15 0 0 0 0 0 0 4.8936 -0.9086 -1.0545 H 0 0 0 0 0 15 0 0 0 0 0 0 5.1611 0.2709 0.5738 H 0 0 0 0 0 15 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 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 2.690148 -2.120738 0.114895 0 M V30 2 C 2.289352 -0.693402 -0.063362 0 VAL=3 M V30 3 N 1.013317 -0.458810 0.008507 0 VAL=2 M V30 4 C 0.504447 0.740317 -0.260510 0 VAL=3 M V30 5 C -0.978753 0.925167 -0.319305 0 M V30 6 C -1.596702 -0.034117 -1.405472 0 M V30 7 N -2.740743 -0.740613 -0.827596 0 M V30 8 C -2.292431 -1.568124 0.304181 0 M V30 9 C -1.734675 -0.702841 1.482031 0 M V30 10 C -1.716156 0.766507 1.014876 0 M V30 11 C -3.201292 1.129577 0.750857 0 M V30 12 C -3.778748 0.208604 -0.359728 0 M V30 13 C 1.361589 1.832988 -0.614599 0 VAL=3 M V30 14 N 2.673920 1.547761 -0.699938 0 M V30 15 C 3.204629 0.326399 -0.467661 0 VAL=3 M V30 16 C 4.694802 0.180657 -0.585818 0 VAL=1 M V30 17 H 3.192997 -2.520386 -0.733991 0 M V30 18 H 1.797033 -2.714761 0.403179 0 M V30 19 H 3.423433 -2.193395 0.940569 0 M V30 20 H -1.180873 1.956383 -0.685747 0 M V30 21 H -0.874799 -0.781762 -1.733750 0 M V30 22 H -1.912715 0.580839 -2.252274 0 M V30 23 H -3.116593 -2.196847 0.669334 0 M V30 24 H -1.511550 -2.232247 -0.024571 0 M V30 25 H -2.378678 -0.717766 2.392824 0 M V30 26 H -0.728454 -1.068103 1.806449 0 M V30 27 H -1.218776 1.387983 1.814641 0 M V30 28 H -3.245387 2.219884 0.421256 0 M V30 29 H -3.763972 1.020709 1.674687 0 M V30 30 H -4.648029 -0.411131 -0.029355 0 M V30 31 H -4.187328 0.798995 -1.215512 0 M V30 32 H 1.045675 2.849256 -0.941853 0 M V30 33 H 3.349729 2.263163 -1.022022 0 M V30 34 H 5.116021 1.118298 -1.282542 0 VAL=-1 M V30 35 H 4.893614 -0.908570 -1.054490 0 VAL=-1 M V30 36 H 5.161090 0.270853 0.573835 0 VAL=-1 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 END BOND M V30 END CTAB M END [\V3000]

2f1d04911590be3aa1472b8450e4d5a3d835da8d2318d1c36e08c74c56c5ae7d

[H].[H].[H].[H].[H].[H].[H]C1C(C2([H])C([H])([H])N3CC([H])C2([H])C([H])([H])C3([H])[H])NC(C)C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 2.704 -2.064 0.175 C 2.300 -0.687 -0.140 N 0.972 -0.507 -0.305 C 0.457 0.709 -0.455 C -0.992 0.869 -0.459 C -1.704 -0.152 -1.419 N -2.848 -0.738 -0.753 C -2.457 -1.545 0.383 C -1.469 -0.771 1.345 C -1.575 0.728 0.987 C -3.062 1.148 0.925 C -3.737 0.386 -0.304 C 1.313 1.783 -0.718 N 2.618 1.536 -0.652 C 3.194 0.372 -0.328 C 4.681 0.287 -0.302 H 3.752 -2.381 -0.337 H 1.832 -2.814 -0.181 H 2.866 -2.198 1.398 H -1.223 1.913 -0.747 H -1.049 -1.031 -1.632 H -1.942 0.310 -2.383 H -3.540 -1.828 0.802 H -1.917 -2.544 0.038 H -1.690 -0.875 2.475 H -0.366 -1.190 1.229 H -0.972 1.294 1.703 H -3.190 2.234 0.798 H -3.542 0.883 1.918 H -4.786 -0.120 -0.109 H -3.929 1.071 -1.188 H 0.974 2.770 -0.887 H 3.236 2.304 -0.912 H 5.013 1.359 -0.454 H 5.106 -0.386 -1.038 H 4.947 -0.128 0.681[\XYZ]

[V2000] ChemNLP 3D 36 32 0 0 0 0 0 0 0 0999 V2000 2.7035 -2.0639 0.1753 C 0 0 0 0 0 1 0 0 0 0 0 0 2.2998 -0.6874 -0.1400 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9721 -0.5066 -0.3053 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4572 0.7087 -0.4554 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9925 0.8691 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -0.1516 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -0.7376 -0.7532 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 -1.5445 0.3831 C 0 0 0 0 0 2 0 0 0 0 0 0 -1.4693 -0.7710 1.3453 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5751 0.7278 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 1.1479 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 0.3865 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 1.7825 -0.7176 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6184 1.5362 -0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 0.3724 -0.3284 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6813 0.2871 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -2.3814 -0.3368 H 0 0 0 0 0 15 0 0 0 0 0 0 1.8324 -2.8142 -0.1807 H 0 0 0 0 0 15 0 0 0 0 0 0 2.8663 -2.1985 1.3977 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.2231 1.9128 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -1.0311 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 0.3102 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 -1.8278 0.8017 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.9167 -2.5445 0.0378 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.6899 -0.8749 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -1.1895 1.2288 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.9716 1.2939 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 2.2340 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 0.8825 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 -0.1204 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 1.0707 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 2.7698 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 2.3039 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 1.3593 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 -0.3865 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9471 -0.1285 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 2.703525 -2.063938 0.175311 0 VAL=1 M V30 2 C 2.299798 -0.687417 -0.139974 0 VAL=3 M V30 3 N 0.972100 -0.506574 -0.305286 0 VAL=2 M V30 4 C 0.457187 0.708665 -0.455357 0 VAL=3 M V30 5 C -0.992466 0.869078 -0.458616 0 M V30 6 C -1.703592 -0.151584 -1.418542 0 M V30 7 N -2.847766 -0.737597 -0.753228 0 M V30 8 C -2.457253 -1.544515 0.383132 0 VAL=2 M V30 9 C -1.469267 -0.771027 1.345270 0 VAL=3 M V30 10 C -1.575140 0.727815 0.986580 0 M V30 11 C -3.062367 1.147910 0.925494 0 M V30 12 C -3.736587 0.386480 -0.303572 0 M V30 13 C 1.313278 1.782548 -0.717566 0 VAL=3 M V30 14 N 2.618421 1.536171 -0.652058 0 M V30 15 C 3.194492 0.372426 -0.328400 0 VAL=3 M V30 16 C 4.681272 0.287070 -0.301798 0 M V30 17 H 3.752046 -2.381360 -0.336845 0 VAL=-1 M V30 18 H 1.832398 -2.814157 -0.180664 0 VAL=-1 M V30 19 H 2.866321 -2.198468 1.397685 0 VAL=-1 M V30 20 H -1.223111 1.912842 -0.747143 0 M V30 21 H -1.049448 -1.031130 -1.632378 0 M V30 22 H -1.942181 0.310223 -2.382895 0 M V30 23 H -3.539945 -1.827831 0.801654 0 VAL=-1 M V30 24 H -1.916698 -2.544460 0.037774 0 VAL=-1 M V30 25 H -1.689932 -0.874864 2.474695 0 M V30 26 H -0.366145 -1.189505 1.228768 0 VAL=-1 M V30 27 H -0.971624 1.293902 1.703041 0 M V30 28 H -3.190207 2.234024 0.798203 0 M V30 29 H -3.541585 0.882512 1.917505 0 M V30 30 H -4.785714 -0.120359 -0.108558 0 M V30 31 H -3.928715 1.070716 -1.188291 0 M V30 32 H 0.974301 2.769812 -0.886570 0 M V30 33 H 3.235873 2.303931 -0.912400 0 M V30 34 H 5.012623 1.359269 -0.454191 0 M V30 35 H 5.105667 -0.386451 -1.038275 0 M V30 36 H 4.947067 -0.128499 0.680974 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 15 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 13 M V30 7 1 5 6 M V30 8 1 5 10 M V30 9 1 5 20 M V30 10 1 6 7 M V30 11 1 6 21 M V30 12 1 6 22 M V30 13 1 7 8 M V30 14 1 7 12 M V30 15 1 8 9 M V30 16 1 9 10 M V30 17 1 9 25 M V30 18 1 10 11 M V30 19 1 10 27 M V30 20 1 11 12 M V30 21 1 11 28 M V30 22 1 11 29 M V30 23 1 12 30 M V30 24 1 12 31 M V30 25 1 13 14 M V30 26 1 13 32 M V30 27 1 14 15 M V30 28 1 14 33 M V30 29 1 15 16 M V30 30 1 16 34 M V30 31 1 16 35 M V30 32 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

61bfd2e1fe38b7996a0709339137649210ea0421f294f5287ea51994a6b903ba

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 2.582 -2.164 0.015 C 2.133 -0.738 -0.200 N 0.840 -0.489 -0.331 C 0.422 0.806 -0.496 C -1.055 1.047 -0.549 C -1.740 0.019 -1.471 N -2.633 -0.813 -0.659 C -1.911 -1.525 0.390 C -1.436 -0.493 1.435 C -1.648 0.905 0.853 C -3.174 1.118 0.744 C -3.730 -0.027 -0.154 C 1.358 1.830 -0.578 N 2.676 1.532 -0.483 C 3.105 0.291 -0.278 C 4.565 0.059 -0.272 H 3.138 -2.560 -0.847 H 1.696 -2.762 0.202 H 3.294 -2.209 0.880 H -1.212 2.092 -0.905 H -0.967 -0.573 -1.958 H -2.330 0.523 -2.241 H -2.598 -2.290 0.817 H -1.027 -2.009 -0.049 H -2.079 -0.595 2.313 H -0.411 -0.678 1.800 H -1.210 1.713 1.481 H -3.372 2.114 0.303 H -3.629 1.072 1.712 H -4.378 -0.683 0.421 H -4.264 0.408 -0.999 H 1.059 2.881 -0.651 H 3.316 2.301 -0.552 H 5.070 1.018 -0.240 H 4.856 -0.454 -1.212 H 4.841 -0.585 0.601[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 2.5820 -2.1642 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 -0.7385 -0.2001 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8398 -0.4887 -0.3310 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4225 0.8064 -0.4957 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0545 1.0471 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 0.0191 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -0.8126 -0.6593 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -1.5255 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 -0.4928 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 0.9048 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 1.1177 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7299 -0.0269 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 1.8301 -0.5777 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6762 1.5320 -0.4832 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 0.2915 -0.2780 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5653 0.0592 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 -2.5602 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -2.7617 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -2.2091 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 2.0916 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 -0.5734 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 0.5231 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -2.2900 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 -2.0092 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -0.5948 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 -0.6785 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 1.7130 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 2.1143 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 1.0716 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 -0.6832 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2639 0.4084 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 2.8810 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 2.3006 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 1.0182 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 -0.4540 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -0.5853 0.6012 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.582017 -2.164189 0.015406 0 M V30 2 C 2.133043 -0.738497 -0.200111 0 VAL=3 M V30 3 N 0.839789 -0.488717 -0.330988 0 VAL=2 M V30 4 C 0.422480 0.806448 -0.495715 0 VAL=3 M V30 5 C -1.054508 1.047064 -0.548968 0 M V30 6 C -1.740353 0.019088 -1.470935 0 M V30 7 N -2.633424 -0.812579 -0.659271 0 M V30 8 C -1.911280 -1.525492 0.389628 0 M V30 9 C -1.436305 -0.492810 1.435139 0 M V30 10 C -1.647542 0.904779 0.853213 0 M V30 11 C -3.174207 1.117706 0.744161 0 M V30 12 C -3.729900 -0.026856 -0.153975 0 M V30 13 C 1.358214 1.830144 -0.577741 0 VAL=3 M V30 14 N 2.676246 1.532044 -0.483177 0 M V30 15 C 3.105244 0.291478 -0.277992 0 VAL=3 M V30 16 C 4.565255 0.059170 -0.271977 0 M V30 17 H 3.137912 -2.560166 -0.846648 0 M V30 18 H 1.695973 -2.761673 0.201563 0 M V30 19 H 3.293558 -2.209115 0.880306 0 M V30 20 H -1.212203 2.091578 -0.904979 0 M V30 21 H -0.967272 -0.573382 -1.957606 0 M V30 22 H -2.330180 0.523139 -2.240733 0 M V30 23 H -2.598311 -2.290023 0.817284 0 M V30 24 H -1.026756 -2.009163 -0.048553 0 M V30 25 H -2.079026 -0.594846 2.312503 0 M V30 26 H -0.410733 -0.678493 1.800117 0 M V30 27 H -1.209965 1.713028 1.480942 0 M V30 28 H -3.371807 2.114323 0.303469 0 M V30 29 H -3.629493 1.071649 1.712099 0 M V30 30 H -4.378404 -0.683185 0.421117 0 M V30 31 H -4.263871 0.408352 -0.999390 0 M V30 32 H 1.059176 2.880969 -0.650887 0 M V30 33 H 3.315594 2.300610 -0.552082 0 M V30 34 H 5.070412 1.018153 -0.239623 0 M V30 35 H 4.855678 -0.453975 -1.212478 0 M V30 36 H 4.840735 -0.585278 0.601153 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

b0b04db00ea715f71401bcf9a3f4ca9ea7434b7a4cca5647d831535cac23fa8d

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 3.472 2.356 -0.509 C 2.613 1.138 -0.429 N 1.305 1.310 -0.506 C 0.462 0.266 -0.455 C -0.992 0.595 -0.543 C -1.832 -0.410 -1.380 N -2.966 -0.902 -0.611 C -3.837 0.212 -0.220 C -3.068 1.202 0.677 C -1.640 0.683 0.864 C -1.706 -0.704 1.504 C -2.515 -1.634 0.575 C 0.976 -1.015 -0.311 N 2.306 -1.169 -0.224 C 3.167 -0.144 -0.275 C 4.626 -0.425 -0.169 H 4.150 2.289 -1.361 H 2.847 3.240 -0.619 H 4.078 2.455 0.392 H -1.054 1.595 -0.989 H -1.231 -1.267 -1.696 H -2.213 0.085 -2.276 H -4.700 -0.207 0.304 H -4.191 0.699 -1.132 H -3.550 1.286 1.654 H -3.047 2.198 0.226 H -1.059 1.370 1.487 H -2.191 -0.625 2.479 H -0.698 -1.097 1.668 H -1.911 -2.483 0.241 H -3.400 -2.024 1.083 H 0.380 -1.917 -0.279 H 2.677 -2.109 -0.117 H 5.142 -0.069 -1.062 H 5.049 0.105 0.686 H 4.814 -1.491 -0.052[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 3.4724 2.3564 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 1.1378 -0.4292 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3048 1.3098 -0.5065 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4619 0.2661 -0.4549 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9921 0.5951 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8315 -0.4104 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 -0.9021 -0.6111 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 0.2120 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 1.2023 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 0.6829 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 -0.7045 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -1.6339 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -1.0147 -0.3113 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3059 -1.1694 -0.2241 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 -0.1437 -0.2750 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6258 -0.4249 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 2.2889 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 3.2397 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 2.4555 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 1.5952 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 -1.2675 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 0.0854 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 -0.2066 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 0.6987 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 1.2859 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0469 2.1976 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 1.3702 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.6249 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -1.0975 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -2.4828 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -2.0243 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -1.9171 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 -2.1089 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -0.0695 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 0.1050 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 -1.4912 -0.0523 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.472351 2.356402 -0.509201 0 M V30 2 C 2.612965 1.137765 -0.429227 0 VAL=3 M V30 3 N 1.304758 1.309792 -0.506477 0 VAL=2 M V30 4 C 0.461933 0.266137 -0.454931 0 VAL=3 M V30 5 C -0.992112 0.595106 -0.543490 0 M V30 6 C -1.831514 -0.410369 -1.379812 0 M V30 7 N -2.966429 -0.902133 -0.611137 0 M V30 8 C -3.837304 0.211982 -0.219786 0 M V30 9 C -3.068144 1.202279 0.677051 0 M V30 10 C -1.639952 0.682878 0.864029 0 M V30 11 C -1.705908 -0.704493 1.503635 0 M V30 12 C -2.515275 -1.633941 0.574598 0 M V30 13 C 0.975617 -1.014668 -0.311301 0 VAL=3 M V30 14 N 2.305903 -1.169422 -0.224053 0 M V30 15 C 3.166563 -0.143736 -0.274983 0 VAL=3 M V30 16 C 4.625753 -0.424948 -0.168644 0 M V30 17 H 4.150029 2.288927 -1.361228 0 M V30 18 H 2.846522 3.239742 -0.619130 0 M V30 19 H 4.078010 2.455490 0.392469 0 M V30 20 H -1.053873 1.595156 -0.989080 0 M V30 21 H -1.230825 -1.267472 -1.695787 0 M V30 22 H -2.212951 0.085413 -2.275630 0 M V30 23 H -4.700113 -0.206557 0.303627 0 M V30 24 H -4.191319 0.698731 -1.131972 0 M V30 25 H -3.549650 1.285936 1.654288 0 M V30 26 H -3.046889 2.197641 0.226317 0 M V30 27 H -1.058519 1.370158 1.487146 0 M V30 28 H -2.191034 -0.624934 2.479395 0 M V30 29 H -0.697687 -1.097466 1.667838 0 M V30 30 H -1.910510 -2.482772 0.240936 0 M V30 31 H -3.399704 -2.024350 1.083372 0 M V30 32 H 0.379736 -1.917116 -0.279367 0 M V30 33 H 2.677071 -2.108901 -0.116993 0 M V30 34 H 5.142067 -0.069471 -1.062000 0 M V30 35 H 5.048700 0.104967 0.686461 0 M V30 36 H 4.814442 -1.491210 -0.052349 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

2f6e971c83def34194f7f181432b6592882091200f74b36dc6ae21839208b87d

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 3.320 2.282 0.246 C 2.508 1.085 -0.237 N 1.233 1.257 -0.482 C 0.413 0.215 -0.799 C -1.030 0.629 -0.803 C -2.055 -0.357 -1.327 N -2.769 -1.054 -0.258 C -3.915 -0.193 0.121 C -3.208 1.149 0.442 C -1.614 1.031 0.538 C -1.298 -0.170 1.498 C -1.869 -1.399 0.773 C 0.906 -1.070 -0.960 N 2.207 -1.072 -0.726 C 3.056 -0.156 -0.235 C 4.459 -0.798 0.104 H 4.225 2.572 -0.323 H 2.584 3.044 0.167 H 3.771 2.080 1.208 H -0.912 1.553 -1.427 H -1.489 -1.123 -1.820 H -2.660 0.163 -2.055 H -4.394 -0.729 0.928 H -4.557 -0.150 -0.735 H -3.600 1.641 1.301 H -3.400 1.805 -0.397 H -1.377 2.033 0.863 H -1.888 -0.019 2.431 H -0.261 -0.194 1.755 H -0.988 -1.918 0.335 H -2.397 -2.043 1.470 H 0.450 -1.950 -1.392 H 2.686 -1.893 -1.056 H 4.442 -1.835 -0.236 H 5.317 -0.219 -0.236 H 4.614 -0.820 1.164[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 3.3197 2.2825 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 1.0851 -0.2366 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2329 1.2570 -0.4815 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4130 0.2152 -0.7986 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0299 0.6289 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 -0.3573 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -1.0539 -0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 -0.1934 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 1.1492 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 1.0310 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -0.1696 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 -1.3994 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 -1.0699 -0.9598 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2068 -1.0722 -0.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 -0.1557 -0.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4594 -0.7982 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 2.5722 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 3.0438 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 2.0803 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 1.5529 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -1.1228 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 0.1630 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 -0.7289 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 -0.1497 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 1.6412 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 1.8054 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 2.0326 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -0.0186 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 -0.1943 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -1.9175 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -2.0431 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -1.9503 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 -1.8932 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -1.8348 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -0.2193 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.8200 1.1640 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.319720 2.282495 0.246338 0 M V30 2 C 2.507712 1.085108 -0.236565 0 VAL=3 M V30 3 N 1.232949 1.257007 -0.481505 0 VAL=2 M V30 4 C 0.412968 0.215189 -0.798619 0 VAL=3 M V30 5 C -1.029893 0.628930 -0.802543 0 M V30 6 C -2.055408 -0.357335 -1.326550 0 M V30 7 N -2.768828 -1.053882 -0.258149 0 M V30 8 C -3.915207 -0.193447 0.121034 0 M V30 9 C -3.208316 1.149240 0.441590 0 M V30 10 C -1.614218 1.030953 0.537795 0 M V30 11 C -1.298452 -0.169587 1.497728 0 M V30 12 C -1.868787 -1.399409 0.772674 0 M V30 13 C 0.905756 -1.069921 -0.959795 0 VAL=3 M V30 14 N 2.206759 -1.072164 -0.725555 0 M V30 15 C 3.055620 -0.155734 -0.235001 0 VAL=3 M V30 16 C 4.459425 -0.798217 0.104121 0 M V30 17 H 4.225456 2.572236 -0.323009 0 M V30 18 H 2.584220 3.043774 0.166651 0 M V30 19 H 3.770548 2.080342 1.207667 0 M V30 20 H -0.911569 1.552889 -1.426752 0 M V30 21 H -1.488644 -1.122756 -1.819793 0 M V30 22 H -2.659965 0.162991 -2.055389 0 M V30 23 H -4.393813 -0.728854 0.928319 0 M V30 24 H -4.557061 -0.149725 -0.734965 0 M V30 25 H -3.599712 1.641210 1.301310 0 M V30 26 H -3.399748 1.805389 -0.396618 0 M V30 27 H -1.376653 2.032612 0.862999 0 M V30 28 H -1.888422 -0.018557 2.430793 0 M V30 29 H -0.260845 -0.194314 1.755475 0 M V30 30 H -0.988188 -1.917502 0.335134 0 M V30 31 H -2.397415 -2.043125 1.470445 0 M V30 32 H 0.449997 -1.950328 -1.391509 0 M V30 33 H 2.685585 -1.893187 -1.055999 0 M V30 34 H 4.442396 -1.834798 -0.235586 0 M V30 35 H 5.316722 -0.219301 -0.236398 0 M V30 36 H 4.614424 -0.820048 1.164012 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

85693a368a2e375154540d1fe468579cdc388a8f186b9acba91b3c183e06223c

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 3.279 2.430 -0.348 C 2.582 1.140 -0.436 N 1.296 1.277 -0.698 C 0.457 0.301 -0.611 C -1.009 0.620 -0.626 C -1.914 -0.402 -1.395 N -3.022 -0.826 -0.532 C -3.769 0.282 -0.015 C -2.876 1.220 0.800 C -1.487 0.602 0.869 C -1.510 -0.815 1.426 C -2.512 -1.608 0.542 C 0.878 -1.064 -0.545 N 2.241 -1.184 -0.441 C 3.137 -0.186 -0.272 C 4.567 -0.414 0.176 H 2.821 3.186 -0.972 H 3.459 2.722 0.636 H 4.290 2.339 -0.770 H -1.178 1.610 -1.099 H -1.340 -1.293 -1.580 H -2.284 0.043 -2.340 H -4.486 -0.246 0.671 H -4.237 0.735 -0.799 H -3.311 1.214 1.741 H -2.757 2.194 0.312 H -0.764 1.102 1.526 H -1.842 -0.665 2.465 H -0.493 -1.134 1.428 H -1.975 -2.475 0.183 H -3.319 -2.124 1.041 H 0.281 -1.988 -0.582 H 2.701 -2.047 -0.071 H 4.765 -1.477 0.277 H 5.246 -0.077 -0.670 H 4.948 0.182 1.003[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 3.2793 2.4303 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 1.1395 -0.4355 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2957 1.2766 -0.6976 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4565 0.3012 -0.6111 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0095 0.6202 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 -0.4018 -1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -0.8256 -0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 0.2820 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 1.2199 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 0.6024 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -0.8146 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 -1.6079 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -1.0641 -0.5451 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2411 -1.1843 -0.4409 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1368 -0.1862 -0.2718 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5666 -0.4145 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 3.1858 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 2.7221 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 2.3394 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 1.6102 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -1.2931 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 0.0430 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 -0.2463 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 0.7347 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 1.2140 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 2.1940 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 1.1019 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -0.6652 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 -1.1340 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -2.4745 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -2.1237 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 -1.9883 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -2.0465 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -1.4770 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 -0.0766 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 0.1816 1.0034 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.279281 2.430251 -0.347965 0 M V30 2 C 2.581899 1.139540 -0.435511 0 VAL=3 M V30 3 N 1.295699 1.276593 -0.697574 0 VAL=2 M V30 4 C 0.456503 0.301153 -0.611099 0 VAL=3 M V30 5 C -1.009492 0.620230 -0.626199 0 M V30 6 C -1.913653 -0.401768 -1.395484 0 M V30 7 N -3.021700 -0.825572 -0.531805 0 M V30 8 C -3.769282 0.282044 -0.015269 0 M V30 9 C -2.875815 1.219939 0.799533 0 M V30 10 C -1.486828 0.602368 0.869048 0 M V30 11 C -1.509937 -0.814555 1.425991 0 M V30 12 C -2.511616 -1.607914 0.541501 0 M V30 13 C 0.878103 -1.064070 -0.545079 0 VAL=3 M V30 14 N 2.241101 -1.184311 -0.440926 0 M V30 15 C 3.136779 -0.186196 -0.271848 0 VAL=3 M V30 16 C 4.566637 -0.414490 0.175612 0 M V30 17 H 2.820667 3.185765 -0.972024 0 M V30 18 H 3.459151 2.722144 0.636324 0 M V30 19 H 4.289880 2.339427 -0.769745 0 M V30 20 H -1.178465 1.610238 -1.098837 0 M V30 21 H -1.339741 -1.293117 -1.579827 0 M V30 22 H -2.283708 0.043012 -2.340117 0 M V30 23 H -4.486047 -0.246343 0.671331 0 M V30 24 H -4.236875 0.734689 -0.799396 0 M V30 25 H -3.310593 1.213968 1.741110 0 M V30 26 H -2.757253 2.193988 0.312312 0 M V30 27 H -0.764499 1.101883 1.526166 0 M V30 28 H -1.841700 -0.665173 2.465171 0 M V30 29 H -0.492588 -1.134039 1.427583 0 M V30 30 H -1.974696 -2.474522 0.183040 0 M V30 31 H -3.318698 -2.123714 1.041017 0 M V30 32 H 0.280506 -1.988275 -0.581979 0 M V30 33 H 2.701165 -2.046540 -0.071389 0 M V30 34 H 4.764566 -1.476994 0.277410 0 M V30 35 H 5.245729 -0.076633 -0.670128 0 M V30 36 H 4.948118 0.181632 1.003444 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

2640efce13a33b9d6f0da68469da3b0621327547315a2f91df296b27fc4deb0e

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 3.599 2.144 -0.669 C 2.642 1.060 -0.383 N 1.393 1.353 -0.526 C 0.449 0.377 -0.467 C -1.033 0.645 -0.605 C -1.910 -0.380 -1.382 N -2.921 -0.976 -0.583 C -3.853 0.051 -0.106 C -3.194 1.213 0.671 C -1.721 0.842 0.802 C -1.740 -0.575 1.574 C -2.356 -1.650 0.618 C 0.973 -0.925 -0.434 N 2.305 -1.169 -0.311 C 3.172 -0.194 -0.139 C 4.571 -0.398 0.006 H 4.037 1.902 -1.648 H 3.020 3.080 -0.702 H 4.359 2.319 0.093 H -1.243 1.570 -1.154 H -1.296 -1.127 -1.856 H -2.532 0.030 -2.203 H -4.581 -0.473 0.532 H -4.343 0.490 -0.992 H -3.642 1.201 1.663 H -3.393 2.141 0.148 H -1.225 1.677 1.310 H -2.205 -0.485 2.587 H -0.714 -0.827 1.765 H -1.509 -2.384 0.323 H -3.046 -2.375 1.037 H 0.307 -1.773 -0.602 H 2.558 -2.180 -0.450 H 4.890 -0.959 -0.897 H 5.201 0.518 0.050 H 4.870 -0.973 0.841[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 3.5995 2.1442 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 1.0605 -0.3829 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3931 1.3532 -0.5258 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4488 0.3773 -0.4672 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0330 0.6446 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -0.3802 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -0.9760 -0.5826 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 0.0510 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 1.2131 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 0.8416 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -0.5747 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 -1.6498 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -0.9250 -0.4337 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3051 -1.1692 -0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -0.1935 -0.1387 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5715 -0.3980 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 1.9019 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 3.0804 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 2.3186 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 1.5700 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -1.1267 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 0.0296 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -0.4734 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 0.4898 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6421 1.2006 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 2.1410 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 1.6768 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -0.4846 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.8268 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -2.3839 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 -2.3751 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 -1.7727 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -2.1799 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 -0.9591 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 0.5179 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 -0.9730 0.8414 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.599467 2.144160 -0.669448 0 M V30 2 C 2.642484 1.060468 -0.382922 0 VAL=3 M V30 3 N 1.393118 1.353209 -0.525839 0 VAL=2 M V30 4 C 0.448765 0.377265 -0.467183 0 VAL=3 M V30 5 C -1.033037 0.644570 -0.605209 0 M V30 6 C -1.909981 -0.380176 -1.382148 0 M V30 7 N -2.920935 -0.975952 -0.582589 0 M V30 8 C -3.853198 0.050980 -0.106218 0 M V30 9 C -3.193688 1.213113 0.670553 0 M V30 10 C -1.720518 0.841586 0.802490 0 M V30 11 C -1.739550 -0.574667 1.573606 0 M V30 12 C -2.355828 -1.649826 0.617906 0 M V30 13 C 0.973007 -0.924955 -0.433739 0 VAL=3 M V30 14 N 2.305059 -1.169214 -0.310651 0 M V30 15 C 3.172440 -0.193509 -0.138719 0 VAL=3 M V30 16 C 4.571499 -0.397987 0.005717 0 M V30 17 H 4.036966 1.901940 -1.647976 0 M V30 18 H 3.020275 3.080361 -0.702166 0 M V30 19 H 4.359093 2.318556 0.093151 0 M V30 20 H -1.243143 1.570006 -1.154100 0 M V30 21 H -1.295792 -1.126659 -1.856180 0 M V30 22 H -2.531850 0.029629 -2.202784 0 M V30 23 H -4.581192 -0.473387 0.531627 0 M V30 24 H -4.342953 0.489785 -0.991831 0 M V30 25 H -3.642150 1.200606 1.663394 0 M V30 26 H -3.393277 2.141003 0.148391 0 M V30 27 H -1.225454 1.676844 1.309943 0 M V30 28 H -2.205274 -0.484568 2.586782 0 M V30 29 H -0.714406 -0.826768 1.764883 0 M V30 30 H -1.509111 -2.383896 0.323309 0 M V30 31 H -3.046304 -2.375060 1.037229 0 M V30 32 H 0.307411 -1.772685 -0.601525 0 M V30 33 H 2.557625 -2.179940 -0.450181 0 M V30 34 H 4.890346 -0.959136 -0.897380 0 M V30 35 H 5.201359 0.517936 0.050154 0 M V30 36 H 4.869970 -0.973014 0.841444 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

527256fdc76dbb7fcaa0ce67c27c5e5421e75d4d43bb6377e7294c58bf747cf2

[H].[H].[H].[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C)C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 3.537 2.276 -0.396 C 2.661 1.104 -0.398 N 1.350 1.367 -0.395 C 0.445 0.342 -0.462 C -1.015 0.708 -0.554 C -1.809 -0.372 -1.339 N -2.895 -1.007 -0.586 C -3.887 0.015 -0.244 C -3.186 1.140 0.581 C -1.737 0.797 0.837 C -1.694 -0.566 1.573 C -2.389 -1.571 0.616 C 0.963 -0.932 -0.314 N 2.250 -1.188 -0.322 C 3.168 -0.215 -0.411 C 4.633 -0.494 -0.223 H 3.729 2.564 -1.600 H 2.829 3.209 0.141 H 4.514 2.018 0.294 H -1.023 1.709 -0.974 H -1.080 -1.163 -1.589 H -2.297 0.070 -2.252 H -4.745 -0.473 0.273 H -4.338 0.351 -1.189 H -3.728 1.357 1.496 H -3.252 2.025 -0.042 H -1.170 1.534 1.488 H -2.250 -0.499 2.468 H -0.649 -0.856 1.730 H -1.719 -2.427 0.400 H -3.245 -1.964 1.186 H 0.369 -1.803 -0.339 H 2.615 -2.145 -0.196 H 5.156 -0.288 -1.118 H 5.044 -0.004 0.645 H 4.713 -1.586 0.003[\XYZ]

[V2000] ChemNLP 3D 36 35 0 0 0 0 0 0 0 0999 V2000 3.5370 2.2762 -0.3960 C 0 0 0 0 0 1 0 0 0 0 0 0 2.6610 1.1045 -0.3980 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3497 1.3668 -0.3945 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4446 0.3419 -0.4616 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0150 0.7079 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 -0.3725 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 -1.0072 -0.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 0.0149 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 1.1401 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 0.7973 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -0.5661 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 -1.5710 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 -0.9319 -0.3140 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2501 -1.1880 -0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -0.2150 -0.4108 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6333 -0.4944 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 2.5643 -1.5996 H 0 0 0 0 0 15 0 0 0 0 0 0 2.8289 3.2090 0.1414 H 0 0 0 0 0 15 0 0 0 0 0 0 4.5140 2.0178 0.2941 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.0233 1.7089 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 -1.1633 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 0.0704 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7446 -0.4734 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 0.3509 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 1.3573 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 2.0253 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 1.5344 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -0.4987 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 -0.8559 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -2.4268 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 -1.9643 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -1.8029 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 -2.1450 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 -0.2884 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -0.0035 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 -1.5856 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 3.537011 2.276160 -0.396041 0 VAL=1 M V30 2 C 2.661019 1.104486 -0.398029 0 VAL=3 M V30 3 N 1.349739 1.366799 -0.394500 0 VAL=2 M V30 4 C 0.444626 0.341876 -0.461607 0 VAL=3 M V30 5 C -1.014951 0.707902 -0.554194 0 M V30 6 C -1.809094 -0.372479 -1.339079 0 M V30 7 N -2.894921 -1.007206 -0.585952 0 M V30 8 C -3.887301 0.014924 -0.243692 0 M V30 9 C -3.186039 1.140149 0.581108 0 M V30 10 C -1.736857 0.797270 0.837088 0 M V30 11 C -1.694398 -0.566138 1.573196 0 M V30 12 C -2.389294 -1.571015 0.616100 0 M V30 13 C 0.963459 -0.931893 -0.313995 0 VAL=3 M V30 14 N 2.250146 -1.188028 -0.322221 0 M V30 15 C 3.168077 -0.214982 -0.410799 0 VAL=3 M V30 16 C 4.633296 -0.494424 -0.223097 0 M V30 17 H 3.728786 2.564256 -1.599610 0 VAL=-1 M V30 18 H 2.828866 3.209030 0.141448 0 VAL=-1 M V30 19 H 4.513980 2.017810 0.294059 0 VAL=-1 M V30 20 H -1.023342 1.708938 -0.973556 0 M V30 21 H -1.080347 -1.163346 -1.589112 0 M V30 22 H -2.297266 0.070381 -2.252495 0 M V30 23 H -4.744605 -0.473447 0.272588 0 M V30 24 H -4.337857 0.350926 -1.189183 0 M V30 25 H -3.727912 1.357281 1.495687 0 M V30 26 H -3.252295 2.025260 -0.042138 0 M V30 27 H -1.170315 1.534358 1.487757 0 M V30 28 H -2.249791 -0.498667 2.467658 0 M V30 29 H -0.649072 -0.855860 1.730477 0 M V30 30 H -1.718557 -2.426816 0.399583 0 M V30 31 H -3.245320 -1.964307 1.185933 0 M V30 32 H 0.368919 -1.802854 -0.338627 0 M V30 33 H 2.615378 -2.145003 -0.196417 0 M V30 34 H 5.155918 -0.288379 -1.118325 0 M V30 35 H 5.043698 -0.003543 0.644508 0 M V30 36 H 4.712716 -1.585586 0.002849 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 15 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 13 M V30 7 1 5 6 M V30 8 1 5 10 M V30 9 1 5 20 M V30 10 1 6 7 M V30 11 1 6 21 M V30 12 1 6 22 M V30 13 1 7 8 M V30 14 1 7 12 M V30 15 1 8 9 M V30 16 1 8 23 M V30 17 1 8 24 M V30 18 1 9 10 M V30 19 1 9 25 M V30 20 1 9 26 M V30 21 1 10 11 M V30 22 1 10 27 M V30 23 1 11 12 M V30 24 1 11 28 M V30 25 1 11 29 M V30 26 1 12 30 M V30 27 1 12 31 M V30 28 1 13 14 M V30 29 1 13 32 M V30 30 1 14 15 M V30 31 1 14 33 M V30 32 1 15 16 M V30 33 1 16 34 M V30 34 1 16 35 M V30 35 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

61339f07ab1296c6357b7806d4020035ef5f5d799691deecf047c7734d3eadba

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 3.428 2.392 -0.343 C 2.607 1.132 -0.389 N 1.286 1.287 -0.496 C 0.472 0.225 -0.508 C -0.997 0.560 -0.583 C -1.857 -0.484 -1.353 N -2.994 -0.936 -0.574 C -3.848 0.217 -0.218 C -3.061 1.248 0.638 C -1.626 0.727 0.813 C -1.697 -0.633 1.518 C -2.534 -1.589 0.653 C 0.998 -1.057 -0.395 N 2.341 -1.186 -0.327 C 3.192 -0.148 -0.304 C 4.651 -0.413 -0.180 H 4.029 2.433 -1.253 H 2.778 3.284 -0.264 H 4.100 2.347 0.526 H -1.033 1.543 -1.048 H -1.242 -1.354 -1.631 H -2.245 -0.052 -2.282 H -4.698 -0.164 0.325 H -4.194 0.676 -1.149 H -3.499 1.377 1.636 H -3.041 2.243 0.177 H -1.045 1.453 1.398 H -2.173 -0.525 2.514 H -0.666 -0.998 1.651 H -1.922 -2.461 0.375 H -3.423 -1.938 1.200 H 0.440 -1.974 -0.376 H 2.744 -2.119 -0.200 H 5.191 -0.020 -1.046 H 5.065 0.092 0.685 H 4.851 -1.484 -0.059[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 3.4275 2.3921 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 1.1322 -0.3894 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2858 1.2874 -0.4964 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4722 0.2251 -0.5081 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9971 0.5598 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -0.4842 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 -0.9363 -0.5736 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8478 0.2175 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 1.2477 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 0.7274 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 -0.6326 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 -1.5889 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -1.0570 -0.3952 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3408 -1.1863 -0.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -0.1475 -0.3042 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6514 -0.4129 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 2.4325 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 3.2837 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 2.3473 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 1.5428 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -1.3540 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -0.0517 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -0.1635 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 0.6759 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 1.3768 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0409 2.2430 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 1.4532 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -0.5247 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -0.9982 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -2.4609 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -1.9381 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -1.9741 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 -2.1192 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1911 -0.0203 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 0.0919 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -1.4838 -0.0594 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.427519 2.392114 -0.343371 0 M V30 2 C 2.606588 1.132234 -0.389425 0 VAL=3 M V30 3 N 1.285828 1.287411 -0.496448 0 VAL=2 M V30 4 C 0.472167 0.225117 -0.508117 0 VAL=3 M V30 5 C -0.997132 0.559794 -0.583461 0 M V30 6 C -1.857306 -0.484161 -1.352805 0 M V30 7 N -2.993520 -0.936332 -0.573626 0 M V30 8 C -3.847805 0.217493 -0.217729 0 M V30 9 C -3.060990 1.247655 0.637562 0 M V30 10 C -1.626298 0.727372 0.812790 0 M V30 11 C -1.696622 -0.632589 1.517546 0 M V30 12 C -2.533830 -1.588930 0.653103 0 M V30 13 C 0.997537 -1.056997 -0.395158 0 VAL=3 M V30 14 N 2.340782 -1.186288 -0.326682 0 M V30 15 C 3.192488 -0.147532 -0.304182 0 VAL=3 M V30 16 C 4.651367 -0.412940 -0.179783 0 M V30 17 H 4.028601 2.432520 -1.253296 0 M V30 18 H 2.777673 3.283718 -0.264303 0 M V30 19 H 4.099961 2.347282 0.525601 0 M V30 20 H -1.032836 1.542809 -1.047780 0 M V30 21 H -1.242471 -1.354047 -1.631317 0 M V30 22 H -2.244879 -0.051677 -2.282415 0 M V30 23 H -4.697857 -0.163545 0.324946 0 M V30 24 H -4.193604 0.675906 -1.149402 0 M V30 25 H -3.499194 1.376788 1.636449 0 M V30 26 H -3.040940 2.243024 0.177398 0 M V30 27 H -1.045446 1.453225 1.397911 0 M V30 28 H -2.173248 -0.524710 2.513605 0 M V30 29 H -0.665589 -0.998178 1.650878 0 M V30 30 H -1.921767 -2.460853 0.375227 0 M V30 31 H -3.422653 -1.938141 1.200138 0 M V30 32 H 0.439985 -1.974077 -0.376117 0 M V30 33 H 2.743585 -2.119172 -0.199958 0 M V30 34 H 5.191144 -0.020337 -1.045726 0 M V30 35 H 5.064510 0.091891 0.684639 0 M V30 36 H 4.851078 -1.483832 -0.059401 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

3622a1a252723174be058823a46403dd958ed431d7a07467fe779a3cdca96a38

[H]C1C(C2([H])C([H])([H])N3C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])[H])NC(C([H])([H])[H])C(C([H])([H])[H])N1[H]

[XYZ] 36 H20 C13 N3 C 3.461 2.364 -0.514 C 2.619 1.148 -0.435 N 1.298 1.304 -0.475 C 0.473 0.263 -0.405 C -0.980 0.538 -0.529 C -1.788 -0.462 -1.371 N -2.982 -0.882 -0.636 C -3.805 0.276 -0.261 C -3.043 1.230 0.665 C -1.642 0.640 0.867 C -1.775 -0.739 1.520 C -2.629 -1.638 0.580 C 0.999 -1.025 -0.253 N 2.334 -1.157 -0.193 C 3.185 -0.130 -0.316 C 4.644 -0.378 -0.261 H 4.000 2.411 -1.472 H 2.843 3.273 -0.364 H 4.257 2.323 0.285 H -1.091 1.533 -0.958 H -1.203 -1.349 -1.633 H -2.095 -0.007 -2.304 H -4.695 -0.118 0.235 H -4.139 0.751 -1.178 H -3.524 1.313 1.643 H -2.960 2.211 0.231 H -0.995 1.287 1.500 H -2.291 -0.619 2.490 H -0.799 -1.154 1.736 H -2.114 -2.558 0.261 H -3.553 -1.931 1.100 H 0.419 -1.948 -0.147 H 2.722 -2.083 -0.055 H 5.141 0.077 -1.129 H 5.083 0.100 0.635 H 4.869 -1.446 -0.263[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 3.4613 2.3639 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 1.1477 -0.4351 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2978 1.3042 -0.4751 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4732 0.2628 -0.4055 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9800 0.5384 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7879 -0.4620 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9816 -0.8824 -0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 0.2761 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 1.2297 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 0.6402 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 -0.7393 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 -1.6376 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -1.0254 -0.2529 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3342 -1.1568 -0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 -0.1302 -0.3159 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6443 -0.3777 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 2.4109 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 3.2725 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 2.3234 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 1.5329 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -1.3488 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 -0.0069 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6954 -0.1182 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 0.7508 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 1.3126 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 2.2107 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 1.2869 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -0.6187 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 -1.1540 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 -2.5578 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 -1.9312 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 -1.9476 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -2.0831 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 0.0768 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 0.1000 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -1.4463 -0.2629 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 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 8 24 1 0 9 10 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 33 1 0 15 16 1 0 16 34 1 0 16 35 1 0 16 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.461347 2.363886 -0.514344 0 M V30 2 C 2.618712 1.147686 -0.435077 0 VAL=3 M V30 3 N 1.297822 1.304221 -0.475079 0 VAL=2 M V30 4 C 0.473235 0.262832 -0.405484 0 VAL=3 M V30 5 C -0.980028 0.538361 -0.528700 0 M V30 6 C -1.787908 -0.462041 -1.370948 0 M V30 7 N -2.981640 -0.882445 -0.636195 0 M V30 8 C -3.804854 0.276053 -0.260845 0 M V30 9 C -3.042550 1.229736 0.665081 0 M V30 10 C -1.642117 0.640200 0.866846 0 M V30 11 C -1.775429 -0.739274 1.519926 0 M V30 12 C -2.629251 -1.637573 0.580293 0 M V30 13 C 0.998750 -1.025442 -0.252938 0 VAL=3 M V30 14 N 2.334175 -1.156801 -0.193133 0 M V30 15 C 3.185080 -0.130239 -0.315937 0 VAL=3 M V30 16 C 4.644316 -0.377740 -0.261310 0 M V30 17 H 4.000308 2.410901 -1.471870 0 M V30 18 H 2.842787 3.272502 -0.363541 0 M V30 19 H 4.256586 2.323412 0.285306 0 M V30 20 H -1.090892 1.532860 -0.957816 0 M V30 21 H -1.203208 -1.348795 -1.633057 0 M V30 22 H -2.095429 -0.006904 -2.304281 0 M V30 23 H -4.695351 -0.118207 0.234734 0 M V30 24 H -4.138884 0.750783 -1.177797 0 M V30 25 H -3.523706 1.312616 1.642676 0 M V30 26 H -2.959580 2.210677 0.231442 0 M V30 27 H -0.994909 1.286947 1.499539 0 M V30 28 H -2.291029 -0.618656 2.489520 0 M V30 29 H -0.799059 -1.154029 1.735696 0 M V30 30 H -2.113736 -2.557823 0.261360 0 M V30 31 H -3.552918 -1.931215 1.100272 0 M V30 32 H 0.419350 -1.947580 -0.147024 0 M V30 33 H 2.722252 -2.083076 -0.055003 0 M V30 34 H 5.140828 0.076796 -1.129084 0 M V30 35 H 5.083339 0.100017 0.635408 0 M V30 36 H 4.869199 -1.446346 -0.262945 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 15 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 13 M V30 10 1 5 6 M V30 11 1 5 10 M V30 12 1 5 20 M V30 13 1 6 7 M V30 14 1 6 21 M V30 15 1 6 22 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 23 M V30 20 1 8 24 M V30 21 1 9 10 M V30 22 1 9 25 M V30 23 1 9 26 M V30 24 1 10 11 M V30 25 1 10 27 M V30 26 1 11 12 M V30 27 1 11 28 M V30 28 1 11 29 M V30 29 1 12 30 M V30 30 1 12 31 M V30 31 1 13 14 M V30 32 1 13 32 M V30 33 1 14 15 M V30 34 1 14 33 M V30 35 1 15 16 M V30 36 1 16 34 M V30 37 1 16 35 M V30 38 1 16 36 M V30 END BOND M V30 END CTAB M END [\V3000]

287b70a0f4adc33c0978519d2a336ef13f0dfeac42a0d9abf7dcb22260ca74fa

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.368 1.112 -1.033 C 4.160 0.190 -0.265 N 2.904 -0.219 0.090 C 1.731 0.361 -0.377 N 1.711 1.391 -1.228 N 0.481 1.795 -1.550 C -0.343 0.985 -0.868 C -1.749 0.976 -0.845 C -2.389 0.035 -0.067 C -3.863 -0.016 -0.019 C -4.538 -1.239 0.002 C -5.924 -1.291 0.039 C -6.647 -0.112 0.061 F -7.979 -0.156 0.102 C -5.988 1.110 0.042 F -6.687 2.244 0.070 C -4.609 1.166 0.001 C -1.639 -0.904 0.700 C -0.270 -0.912 0.698 C 0.401 0.039 -0.095 C 5.253 -0.595 0.372 C 6.519 0.163 0.691 C 6.504 -0.784 -0.451 H 2.796 -0.990 0.731 H 2.510 1.864 -1.629 H -2.306 1.683 -1.448 H -3.977 -2.166 -0.033 H -6.449 -2.238 0.049 H -4.124 2.134 0.003 H -2.177 -1.615 1.318 H 0.286 -1.628 1.294 H 4.956 -1.396 1.041 H 6.515 1.223 0.467 H 7.048 -0.111 1.595 H 6.491 -0.369 -1.452 H 7.023 -1.730 -0.356[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.3675 1.1115 -1.0334 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1605 0.1898 -0.2653 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9038 -0.2187 0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 0.3610 -0.3766 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7113 1.3908 -1.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 1.7953 -1.5497 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3429 0.9846 -0.8682 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7493 0.9760 -0.8447 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3888 0.0346 -0.0665 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8631 -0.0164 -0.0187 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5380 -1.2394 0.0015 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9240 -1.2910 0.0393 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6474 -0.1121 0.0615 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.9786 -0.1559 0.1021 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9884 1.1097 0.0424 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6872 2.2439 0.0698 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 1.1663 0.0008 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6389 -0.9037 0.7001 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2697 -0.9116 0.6985 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4013 0.0387 -0.0952 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2530 -0.5945 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 0.1633 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5041 -0.7843 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -0.9898 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 1.8642 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 1.6829 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -2.1661 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4493 -2.2377 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 2.1341 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -1.6147 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -1.6283 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 -1.3963 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 1.2235 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -0.1107 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -0.3691 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0232 -1.7298 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.367527 1.111528 -1.033356 0 VAL=1 M V30 2 C 4.160481 0.189837 -0.265295 0 VAL=3 M V30 3 N 2.903848 -0.218686 0.090361 0 M V30 4 C 1.731213 0.360979 -0.376562 0 VAL=3 M V30 5 N 1.711343 1.390842 -1.228425 0 M V30 6 N 0.480888 1.795273 -1.549698 0 VAL=2 M V30 7 C -0.342868 0.984555 -0.868241 0 VAL=3 M V30 8 C -1.749328 0.976018 -0.844702 0 VAL=3 M V30 9 C -2.388842 0.034565 -0.066509 0 VAL=3 M V30 10 C -3.863075 -0.016415 -0.018665 0 VAL=3 M V30 11 C -4.538020 -1.239386 0.001506 0 VAL=3 M V30 12 C -5.923969 -1.291032 0.039337 0 VAL=3 M V30 13 C -6.647409 -0.112106 0.061493 0 VAL=3 M V30 14 F -7.978633 -0.155903 0.102076 0 M V30 15 C -5.988357 1.109658 0.042365 0 VAL=3 M V30 16 F -6.687154 2.243933 0.069777 0 M V30 17 C -4.608962 1.166272 0.000797 0 VAL=3 M V30 18 C -1.638906 -0.903715 0.700124 0 VAL=3 M V30 19 C -0.269713 -0.911639 0.698487 0 VAL=3 M V30 20 C 0.401271 0.038717 -0.095234 0 VAL=3 M V30 21 C 5.252969 -0.594532 0.371794 0 M V30 22 C 6.518714 0.163285 0.690856 0 M V30 23 C 6.504084 -0.784328 -0.450896 0 M V30 24 H 2.795952 -0.989806 0.730747 0 M V30 25 H 2.510226 1.864213 -1.629087 0 M V30 26 H -2.306477 1.682853 -1.448036 0 M V30 27 H -3.977305 -2.166061 -0.033127 0 M V30 28 H -6.449268 -2.237696 0.049430 0 M V30 29 H -4.123611 2.134144 0.003228 0 M V30 30 H -2.176512 -1.614658 1.317817 0 M V30 31 H 0.286437 -1.628276 1.293955 0 M V30 32 H 4.956066 -1.396276 1.041067 0 M V30 33 H 6.515294 1.223468 0.467278 0 M V30 34 H 7.048158 -0.110700 1.594777 0 M V30 35 H 6.490723 -0.369082 -1.451593 0 M V30 36 H 7.023215 -1.729844 -0.356200 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

091b730f3e4756753ea4ee8ad1f90a1aa1f810d6b8171636854dcea622b7ab7d

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.525 1.537 -0.148 C 4.143 0.417 0.106 N 2.827 0.152 0.377 C 1.789 0.752 -0.313 N 1.867 1.471 -1.466 N 0.578 1.444 -2.016 C -0.287 0.991 -1.048 C -1.734 0.879 -1.044 C -2.353 0.297 0.080 C -3.820 0.108 -0.078 C -4.297 -1.166 -0.168 C -5.689 -1.388 -0.212 C -6.549 -0.287 -0.164 F -7.842 -0.575 -0.079 C -6.032 0.949 -0.017 F -6.848 1.957 0.391 C -4.659 1.249 0.034 C -1.621 -0.226 1.166 C -0.176 -0.246 1.082 C 0.444 0.435 0.049 C 4.994 -0.820 0.229 C 6.483 -0.597 0.042 C 5.717 -1.583 -0.843 H 2.780 -0.906 0.481 H 2.615 2.211 -1.838 H -2.465 1.097 -1.841 H -3.629 -1.999 -0.368 H -6.061 -2.407 -0.146 H -4.368 2.273 0.261 H -2.037 -0.774 1.985 H 0.312 -0.900 1.922 H 4.625 -1.333 1.116 H 6.698 0.349 -0.475 H 7.247 -0.921 0.752 H 5.560 -1.271 -1.841 H 5.880 -2.640 -0.761[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.5255 1.5373 -0.1478 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1428 0.4166 0.1059 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8266 0.1522 0.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 0.7517 -0.3130 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8671 1.4709 -1.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 1.4444 -2.0165 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2870 0.9908 -1.0476 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7339 0.8789 -1.0440 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3532 0.2973 0.0802 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8200 0.1080 -0.0780 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2969 -1.1659 -0.1684 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6885 -1.3877 -0.2117 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5489 -0.2873 -0.1636 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.8421 -0.5754 -0.0794 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0321 0.9495 -0.0175 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.8480 1.9567 0.3915 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 1.2485 0.0343 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6214 -0.2260 1.1661 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1762 -0.2464 1.0819 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4441 0.4345 0.0486 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9944 -0.8200 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4829 -0.5966 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 -1.5832 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -0.9056 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 2.2108 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 1.0966 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 -1.9991 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0612 -2.4069 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 2.2734 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -0.7739 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -0.8999 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 -1.3326 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6979 0.3494 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2474 -0.9206 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 -1.2710 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -2.6397 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.525473 1.537330 -0.147807 0 VAL=1 M V30 2 C 4.142810 0.416617 0.105881 0 VAL=3 M V30 3 N 2.826649 0.152174 0.376849 0 M V30 4 C 1.788634 0.751651 -0.312962 0 VAL=3 M V30 5 N 1.867114 1.470854 -1.466005 0 M V30 6 N 0.577701 1.444411 -2.016488 0 VAL=2 M V30 7 C -0.286994 0.990814 -1.047631 0 VAL=3 M V30 8 C -1.733886 0.878878 -1.044040 0 VAL=3 M V30 9 C -2.353246 0.297283 0.080243 0 VAL=3 M V30 10 C -3.819951 0.107954 -0.077958 0 VAL=3 M V30 11 C -4.296906 -1.165931 -0.168420 0 VAL=3 M V30 12 C -5.688529 -1.387719 -0.211662 0 VAL=3 M V30 13 C -6.548881 -0.287284 -0.163573 0 VAL=3 M V30 14 F -7.842133 -0.575394 -0.079419 0 M V30 15 C -6.032133 0.949474 -0.017498 0 VAL=3 M V30 16 F -6.847967 1.956712 0.391476 0 M V30 17 C -4.658873 1.248531 0.034343 0 VAL=3 M V30 18 C -1.621375 -0.225978 1.166078 0 VAL=3 M V30 19 C -0.176232 -0.246434 1.081873 0 VAL=3 M V30 20 C 0.444080 0.434522 0.048579 0 VAL=3 M V30 21 C 4.994446 -0.819964 0.229475 0 M V30 22 C 6.482859 -0.596565 0.042384 0 M V30 23 C 5.717430 -1.583205 -0.842872 0 M V30 24 H 2.780047 -0.905592 0.481216 0 M V30 25 H 2.614966 2.210832 -1.837545 0 M V30 26 H -2.465208 1.096562 -1.840727 0 M V30 27 H -3.628604 -1.999145 -0.367924 0 M V30 28 H -6.061233 -2.406888 -0.145518 0 M V30 29 H -4.367919 2.273413 0.260941 0 M V30 30 H -2.036504 -0.773901 1.984864 0 M V30 31 H 0.312136 -0.899858 1.921797 0 M V30 32 H 4.624725 -1.332600 1.116008 0 M V30 33 H 6.697915 0.349437 -0.474876 0 M V30 34 H 7.247399 -0.920631 0.751762 0 M V30 35 H 5.560182 -1.271012 -1.840899 0 M V30 36 H 5.879759 -2.639726 -0.760500 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

e2606e6071ab1f3b4a516697acf484d377b26dfd54f3bd2b6431c696ef9abf15

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.184 1.377 -0.033 C 4.096 0.190 -0.089 N 2.994 -0.536 -0.244 C 1.751 0.063 -0.496 N 1.779 1.095 -1.363 N 0.545 1.534 -1.718 C -0.233 0.847 -0.799 C -1.662 1.002 -0.760 C -2.392 0.057 -0.080 C -3.913 0.175 -0.038 C -4.619 -1.094 0.030 C -5.955 -1.238 0.256 C -6.641 -0.023 0.311 F -7.948 0.034 0.389 C -6.133 1.119 -0.175 F -6.823 2.250 -0.231 C -4.698 1.327 -0.159 C -1.722 -1.013 0.646 C -0.311 -1.264 0.500 C 0.425 -0.249 -0.153 C 5.396 -0.528 0.040 C 6.528 0.332 0.728 C 6.721 -0.223 -0.597 H 3.201 -1.543 -0.394 H 2.553 1.412 -1.931 H -2.079 1.961 -1.186 H -3.848 -1.802 0.246 H -6.305 -2.261 0.656 H -4.374 2.332 -0.098 H -2.263 -1.688 1.347 H 0.152 -2.163 0.851 H 5.353 -1.553 0.444 H 6.384 1.465 0.921 H 7.180 -0.160 1.535 H 6.738 0.355 -1.486 H 7.359 -1.095 -0.675[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.1837 1.3768 -0.0330 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0956 0.1897 -0.0885 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9944 -0.5364 -0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 0.0631 -0.4958 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7794 1.0950 -1.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 1.5337 -1.7185 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2329 0.8471 -0.7989 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6621 1.0023 -0.7596 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3915 0.0570 -0.0797 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9126 0.1746 -0.0380 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6189 -1.0945 0.0304 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9552 -1.2383 0.2562 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6409 -0.0232 0.3110 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.9479 0.0340 0.3886 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1329 1.1189 -0.1747 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.8226 2.2501 -0.2312 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 1.3269 -0.1586 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7225 -1.0131 0.6460 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3109 -1.2645 0.5002 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4246 -0.2492 -0.1529 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3958 -0.5280 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 0.3319 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7207 -0.2231 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -1.5429 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 1.4119 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 1.9606 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 -1.8018 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -2.2613 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 2.3321 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 -1.6883 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 -2.1626 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -1.5528 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3845 1.4645 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 -0.1600 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 0.3553 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 -1.0948 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.183673 1.376821 -0.033007 0 VAL=1 M V30 2 C 4.095613 0.189665 -0.088531 0 VAL=3 M V30 3 N 2.994352 -0.536414 -0.244105 0 M V30 4 C 1.751376 0.063064 -0.495801 0 VAL=3 M V30 5 N 1.779388 1.094986 -1.362981 0 M V30 6 N 0.544669 1.533672 -1.718451 0 VAL=2 M V30 7 C -0.232892 0.847147 -0.798880 0 VAL=3 M V30 8 C -1.662131 1.002280 -0.759563 0 VAL=3 M V30 9 C -2.391527 0.056967 -0.079739 0 VAL=3 M V30 10 C -3.912633 0.174593 -0.037986 0 VAL=3 M V30 11 C -4.618905 -1.094482 0.030367 0 VAL=3 M V30 12 C -5.955154 -1.238259 0.256157 0 VAL=3 M V30 13 C -6.640936 -0.023201 0.311047 0 VAL=3 M V30 14 F -7.947884 0.034015 0.388594 0 M V30 15 C -6.132873 1.118870 -0.174655 0 VAL=3 M V30 16 F -6.822647 2.250149 -0.231200 0 M V30 17 C -4.697510 1.326881 -0.158625 0 VAL=3 M V30 18 C -1.722467 -1.013117 0.646006 0 VAL=3 M V30 19 C -0.310948 -1.264458 0.500239 0 VAL=3 M V30 20 C 0.424636 -0.249183 -0.152925 0 VAL=3 M V30 21 C 5.395839 -0.527975 0.039868 0 M V30 22 C 6.528023 0.331908 0.727553 0 M V30 23 C 6.720683 -0.223147 -0.596535 0 M V30 24 H 3.201495 -1.542856 -0.393574 0 M V30 25 H 2.552671 1.411877 -1.931095 0 M V30 26 H -2.078781 1.960596 -1.185875 0 M V30 27 H -3.848096 -1.801761 0.245515 0 M V30 28 H -6.304814 -2.261299 0.655668 0 M V30 29 H -4.374248 2.332143 -0.098390 0 M V30 30 H -2.263208 -1.688259 1.347494 0 M V30 31 H 0.151943 -2.162593 0.850869 0 M V30 32 H 5.352821 -1.552779 0.444487 0 M V30 33 H 6.384492 1.464526 0.920850 0 M V30 34 H 7.179930 -0.159962 1.535191 0 M V30 35 H 6.738318 0.355260 -1.485681 0 M V30 36 H 7.359029 -1.094782 -0.675010 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

3f2e7ea8f88e33dc851bd28fe6e54c695baf773d5ac1e7e9505c1ef5f07d82a0

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.050 0.357 -1.834 C 4.043 0.139 -0.652 N 2.936 0.100 0.249 C 1.687 0.612 -0.054 N 1.642 1.558 -0.954 N 0.353 1.803 -1.337 C -0.447 0.922 -0.684 C -1.865 0.795 -0.670 C -2.370 -0.184 0.145 C -3.879 -0.162 0.132 C -4.560 -1.260 -0.267 C -5.937 -1.282 -0.179 C -6.507 -0.038 -0.274 F -7.822 0.108 -0.640 C -5.856 1.142 0.006 F -6.536 2.241 0.366 C -4.512 1.036 0.463 C -1.617 -1.097 0.995 C -0.200 -1.064 0.912 C 0.405 0.072 0.172 C 5.257 -0.135 0.296 C 6.657 0.508 0.205 C 6.461 -0.947 -0.060 H 3.084 -0.116 1.220 H 2.382 2.052 -1.380 H -2.605 1.365 -1.182 H -4.068 -2.209 -0.293 H -6.619 -2.089 -0.144 H -4.069 1.827 0.960 H -2.242 -1.761 1.514 H 0.463 -1.705 1.468 H 4.937 -0.255 1.346 H 6.833 1.035 -0.714 H 7.040 1.019 1.078 H 6.448 -1.229 -1.093 H 6.745 -1.742 0.618[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.0502 0.3567 -1.8341 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0433 0.1393 -0.6524 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9355 0.1000 0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 0.6124 -0.0539 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6421 1.5584 -0.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 1.8033 -1.3370 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4471 0.9225 -0.6838 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8651 0.7950 -0.6703 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3696 -0.1843 0.1453 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8793 -0.1623 0.1322 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5598 -1.2598 -0.2671 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9373 -1.2825 -0.1789 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5066 -0.0385 -0.2738 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.8218 0.1084 -0.6396 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 1.1422 0.0062 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5356 2.2413 0.3656 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5123 1.0363 0.4634 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6166 -1.0972 0.9952 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2000 -1.0644 0.9116 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4048 0.0720 0.1724 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2570 -0.1348 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6565 0.5084 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 -0.9467 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 -0.1161 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 2.0522 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 1.3649 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0676 -2.2094 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6191 -2.0890 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 1.8266 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 -1.7612 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 -1.7047 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 -0.2553 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8331 1.0352 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 1.0188 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -1.2290 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 -1.7416 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.050248 0.356679 -1.834083 0 VAL=1 M V30 2 C 4.043290 0.139319 -0.652368 0 VAL=3 M V30 3 N 2.935539 0.099975 0.249000 0 M V30 4 C 1.687109 0.612388 -0.053918 0 VAL=3 M V30 5 N 1.642149 1.558438 -0.953864 0 M V30 6 N 0.352735 1.803261 -1.337019 0 VAL=2 M V30 7 C -0.447060 0.922454 -0.683755 0 VAL=3 M V30 8 C -1.865075 0.795022 -0.670320 0 VAL=3 M V30 9 C -2.369561 -0.184324 0.145292 0 VAL=3 M V30 10 C -3.879283 -0.162334 0.132231 0 VAL=3 M V30 11 C -4.559838 -1.259817 -0.267063 0 VAL=3 M V30 12 C -5.937337 -1.282457 -0.178897 0 VAL=3 M V30 13 C -6.506577 -0.038479 -0.273782 0 VAL=3 M V30 14 F -7.821823 0.108408 -0.639598 0 M V30 15 C -5.856313 1.142205 0.006201 0 VAL=3 M V30 16 F -6.535552 2.241343 0.365594 0 M V30 17 C -4.512342 1.036293 0.463429 0 VAL=3 M V30 18 C -1.616645 -1.097152 0.995197 0 VAL=3 M V30 19 C -0.199981 -1.064369 0.911597 0 VAL=3 M V30 20 C 0.404803 0.072042 0.172433 0 VAL=3 M V30 21 C 5.257036 -0.134848 0.295645 0 M V30 22 C 6.656542 0.508354 0.204674 0 M V30 23 C 6.460533 -0.946715 -0.059782 0 M V30 24 H 3.083817 -0.116086 1.219648 0 M V30 25 H 2.381697 2.052153 -1.380123 0 M V30 26 H -2.604750 1.364921 -1.181710 0 M V30 27 H -4.067621 -2.209441 -0.292665 0 M V30 28 H -6.619098 -2.088975 -0.143568 0 M V30 29 H -4.068538 1.826631 0.960334 0 M V30 30 H -2.242301 -1.761195 1.513625 0 M V30 31 H 0.463316 -1.704727 1.467522 0 M V30 32 H 4.937276 -0.255296 1.346127 0 M V30 33 H 6.833061 1.035191 -0.714252 0 M V30 34 H 7.040452 1.018756 1.078192 0 M V30 35 H 6.447630 -1.229044 -1.093394 0 M V30 36 H 6.745455 -1.741560 0.618121 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

ebd568d75108f3e39e9fa4e3910a385dc3bb28c4fe5b60be4b6b85ace93d3f32

[H].[H]C1CC2C(NN([H])C2N([H])C(O)C2([H])C([H])([H])C2([H])[H])C([H])C1C1C([H])C([H])C(F)C(F)C1[H]

[XYZ] 36 H13 C17 N3 O1 F2 O 4.346 0.984 -1.037 C 4.105 0.176 -0.128 N 2.842 0.003 0.376 C 1.726 0.665 -0.170 N 1.808 1.447 -1.271 N 0.575 1.880 -1.689 C -0.337 1.212 -0.891 C -1.772 1.196 -0.922 C -2.376 0.281 -0.097 C -3.840 0.045 -0.254 C -4.374 -1.237 -0.338 C -5.736 -1.440 -0.090 C -6.566 -0.319 0.007 F -7.856 -0.479 0.152 C -6.064 0.952 -0.036 F -6.833 2.012 0.308 C -4.665 1.180 -0.221 C -1.688 -0.436 0.987 C -0.262 -0.437 1.031 C 0.366 0.400 0.112 C 5.179 -0.781 0.411 C 6.611 -0.277 0.417 C 6.220 -1.341 -0.676 H 2.686 -0.704 1.131 H 2.655 1.782 -1.782 H -2.375 1.809 -1.633 H -3.776 -2.098 -0.518 H -6.269 -2.380 -0.001 H -4.293 2.227 -0.390 H -2.193 -1.043 1.680 H 0.460 -0.790 1.917 H 4.851 -1.541 1.051 H 6.839 0.743 0.124 H 7.289 -0.500 1.211 H 6.148 -0.969 -1.717 H 6.536 -2.376 -0.619[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 4.3458 0.9843 -1.0369 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1050 0.1764 -0.1282 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8417 0.0029 0.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 0.6650 -0.1703 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8082 1.4473 -1.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 1.8804 -1.6887 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3366 1.2117 -0.8906 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7722 1.1961 -0.9223 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3763 0.2809 -0.0973 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8400 0.0446 -0.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3738 -1.2372 -0.3383 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7355 -1.4398 -0.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5657 -0.3191 0.0075 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.8558 -0.4793 0.1523 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0641 0.9517 -0.0363 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.8334 2.0117 0.3085 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6649 1.1804 -0.2214 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6884 -0.4360 0.9869 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2618 -0.4373 1.0309 C 0 0 0 0 0 2 0 0 0 0 0 0 0.3664 0.4002 0.1124 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1792 -0.7812 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 -0.2773 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -1.3413 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -0.7039 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 1.7815 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 1.8092 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 -2.0976 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2690 -2.3798 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 2.2274 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -1.0434 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -0.7896 1.9171 H 0 0 0 0 0 15 0 0 0 0 0 0 4.8506 -1.5409 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8390 0.7428 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -0.5005 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -0.9691 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 -2.3757 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.345759 0.984277 -1.036927 0 VAL=1 M V30 2 C 4.105032 0.176352 -0.128245 0 VAL=3 M V30 3 N 2.841737 0.002864 0.376431 0 M V30 4 C 1.726478 0.665002 -0.170317 0 VAL=3 M V30 5 N 1.808155 1.447259 -1.271364 0 M V30 6 N 0.574625 1.880374 -1.688653 0 VAL=2 M V30 7 C -0.336587 1.211688 -0.890592 0 VAL=3 M V30 8 C -1.772198 1.196148 -0.922331 0 VAL=3 M V30 9 C -2.376267 0.280888 -0.097311 0 VAL=3 M V30 10 C -3.839967 0.044638 -0.254050 0 VAL=3 M V30 11 C -4.373799 -1.237157 -0.338296 0 VAL=3 M V30 12 C -5.735526 -1.439783 -0.090019 0 VAL=3 M V30 13 C -6.565676 -0.319123 0.007466 0 VAL=3 M V30 14 F -7.855824 -0.479312 0.152277 0 M V30 15 C -6.064096 0.951694 -0.036322 0 VAL=3 M V30 16 F -6.833373 2.011721 0.308498 0 M V30 17 C -4.664900 1.180367 -0.221410 0 VAL=3 M V30 18 C -1.688424 -0.435976 0.986946 0 VAL=3 M V30 19 C -0.261809 -0.437256 1.030939 0 VAL=2 M V30 20 C 0.366391 0.400191 0.112414 0 VAL=3 M V30 21 C 5.179177 -0.781226 0.411387 0 M V30 22 C 6.610676 -0.277281 0.417348 0 M V30 23 C 6.220176 -1.341327 -0.676189 0 M V30 24 H 2.685512 -0.703915 1.130953 0 M V30 25 H 2.654719 1.781542 -1.782398 0 M V30 26 H -2.375396 1.809158 -1.633001 0 M V30 27 H -3.776400 -2.097635 -0.517786 0 M V30 28 H -6.269047 -2.379825 -0.000647 0 M V30 29 H -4.293483 2.227393 -0.390153 0 M V30 30 H -2.192611 -1.043363 1.679662 0 M V30 31 H 0.460147 -0.789579 1.917128 0 VAL=-1 M V30 32 H 4.850590 -1.540908 1.051043 0 M V30 33 H 6.838956 0.742775 0.124496 0 M V30 34 H 7.288652 -0.500491 1.210932 0 M V30 35 H 6.148105 -0.969132 -1.717449 0 M V30 36 H 6.535566 -2.375742 -0.618735 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 21 22 M V30 32 1 21 23 M V30 33 1 21 32 M V30 34 1 22 23 M V30 35 1 22 33 M V30 36 1 22 34 M V30 37 1 23 35 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

7f8e2ed90cb295ec59f8d97e1bb29318bbc76906af2b8abe829613369087df59

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.317 1.057 -1.140 C 4.158 0.230 -0.244 N 2.926 -0.216 0.177 C 1.742 0.242 -0.352 N 1.722 1.275 -1.228 N 0.546 1.695 -1.613 C -0.293 0.869 -0.989 C -1.714 0.850 -1.018 C -2.406 -0.096 -0.299 C -3.878 -0.091 -0.204 C -4.618 -1.282 -0.154 C -6.015 -1.233 0.034 C -6.679 -0.006 0.194 F -8.003 0.049 0.394 C -5.964 1.176 0.110 F -6.556 2.365 0.299 C -4.561 1.116 -0.029 C -1.696 -1.081 0.425 C -0.346 -1.161 0.445 C 0.381 -0.155 -0.242 C 5.259 -0.379 0.560 C 6.480 0.458 0.873 C 6.549 -0.544 -0.232 H 2.858 -0.853 1.017 H 2.540 1.804 -1.568 H -2.215 1.652 -1.594 H -4.132 -2.252 -0.296 H -6.658 -2.141 0.121 H -4.010 2.043 0.042 H -2.221 -1.918 0.896 H 0.181 -1.957 0.978 H 5.013 -1.182 1.288 H 6.384 1.530 0.598 H 7.127 0.287 1.749 H 6.496 -0.188 -1.236 H 7.171 -1.425 -0.019[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.3169 1.0574 -1.1402 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1585 0.2301 -0.2445 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9265 -0.2155 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 0.2416 -0.3521 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7216 1.2752 -1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 1.6954 -1.6131 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2930 0.8688 -0.9891 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7139 0.8505 -1.0175 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4063 -0.0958 -0.2990 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8781 -0.0913 -0.2041 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6175 -1.2821 -0.1538 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.0154 -1.2327 0.0342 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6789 -0.0060 0.1937 C 0 0 0 0 0 3 0 0 0 0 0 0 -8.0031 0.0491 0.3944 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 1.1761 0.1098 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5559 2.3648 0.2992 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 1.1162 -0.0289 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6960 -1.0807 0.4245 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3460 -1.1608 0.4449 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3807 -0.1553 -0.2423 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2594 -0.3795 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 0.4581 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 -0.5439 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -0.8530 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 1.8045 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 1.6524 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -2.2516 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6583 -2.1415 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 2.0433 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -1.9185 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -1.9571 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 -1.1819 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 1.5300 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 0.2870 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4961 -0.1884 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1714 -1.4246 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.316875 1.057355 -1.140199 0 VAL=1 M V30 2 C 4.158492 0.230104 -0.244462 0 VAL=3 M V30 3 N 2.926487 -0.215504 0.176670 0 M V30 4 C 1.742282 0.241565 -0.352129 0 VAL=3 M V30 5 N 1.721551 1.275243 -1.227702 0 M V30 6 N 0.545822 1.695397 -1.613093 0 VAL=2 M V30 7 C -0.293025 0.868815 -0.989107 0 VAL=3 M V30 8 C -1.713941 0.850474 -1.017540 0 VAL=3 M V30 9 C -2.406350 -0.095807 -0.298982 0 VAL=3 M V30 10 C -3.878092 -0.091276 -0.204135 0 VAL=3 M V30 11 C -4.617543 -1.282132 -0.153825 0 VAL=3 M V30 12 C -6.015367 -1.232690 0.034227 0 VAL=3 M V30 13 C -6.678869 -0.006032 0.193664 0 VAL=3 M V30 14 F -8.003111 0.049064 0.394406 0 M V30 15 C -5.964223 1.176088 0.109751 0 VAL=3 M V30 16 F -6.555877 2.364760 0.299189 0 M V30 17 C -4.561342 1.116217 -0.028870 0 VAL=3 M V30 18 C -1.696022 -1.080690 0.424532 0 VAL=3 M V30 19 C -0.345995 -1.160789 0.444854 0 VAL=3 M V30 20 C 0.380702 -0.155315 -0.242306 0 VAL=3 M V30 21 C 5.259384 -0.379495 0.560276 0 M V30 22 C 6.479900 0.458071 0.873084 0 M V30 23 C 6.548649 -0.543940 -0.232098 0 M V30 24 H 2.857745 -0.852977 1.016510 0 M V30 25 H 2.539988 1.804453 -1.567872 0 M V30 26 H -2.214859 1.652353 -1.593553 0 M V30 27 H -4.131599 -2.251588 -0.295721 0 M V30 28 H -6.658338 -2.141466 0.120588 0 M V30 29 H -4.010211 2.043318 0.041571 0 M V30 30 H -2.220534 -1.918486 0.895898 0 M V30 31 H 0.180830 -1.957108 0.978353 0 M V30 32 H 5.012888 -1.181859 1.287938 0 M V30 33 H 6.384331 1.529985 0.598451 0 M V30 34 H 7.127376 0.287007 1.749233 0 M V30 35 H 6.496148 -0.188430 -1.236123 0 M V30 36 H 7.171375 -1.424562 -0.019446 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

e18efabbc7400fa008c68f52fa44c51018639877834b23ebd9909ad5b08e2a4a

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.463 1.086 -0.992 C 4.223 0.109 -0.330 N 2.946 -0.305 -0.056 C 1.773 0.421 -0.342 N 1.736 1.500 -1.146 N 0.499 2.030 -1.334 C -0.331 1.196 -0.697 C -1.732 1.239 -0.633 C -2.389 0.182 -0.042 C -3.889 0.070 -0.056 C -4.480 -1.209 0.143 C -5.855 -1.376 0.233 C -6.644 -0.245 0.164 F -7.981 -0.307 0.128 C -6.106 1.041 -0.066 F -6.860 2.121 -0.303 C -4.724 1.186 -0.159 C -1.690 -0.817 0.706 C -0.291 -0.826 0.708 C 0.427 0.169 -0.001 C 5.277 -0.725 0.319 C 6.578 -0.004 0.574 C 6.507 -1.027 -0.565 H 2.845 -0.949 0.707 H 2.495 1.993 -1.558 H -2.331 1.920 -1.260 H -3.872 -2.089 0.185 H -6.330 -2.325 0.408 H -4.326 2.203 -0.268 H -2.209 -1.649 1.203 H 0.214 -1.638 1.217 H 5.009 -1.475 1.036 H 6.621 1.044 0.301 H 7.168 -0.219 1.467 H 6.454 -0.639 -1.599 H 6.918 -2.060 -0.465[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.4633 1.0857 -0.9921 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2235 0.1093 -0.3304 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9456 -0.3054 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 0.4209 -0.3423 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7362 1.5002 -1.1461 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.0300 -1.3344 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3311 1.1964 -0.6967 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7320 1.2387 -0.6334 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3890 0.1825 -0.0422 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8889 0.0696 -0.0559 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4797 -1.2092 0.1432 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8545 -1.3755 0.2335 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6437 -0.2447 0.1640 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.9806 -0.3073 0.1280 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 1.0410 -0.0663 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.8604 2.1206 -0.3026 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7235 1.1856 -0.1591 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6900 -0.8171 0.7058 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2913 -0.8260 0.7075 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4268 0.1693 -0.0009 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2768 -0.7248 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5779 -0.0036 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -1.0273 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 -0.9488 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 1.9929 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 1.9198 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -2.0886 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 -2.3249 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 2.2031 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 -1.6492 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -1.6375 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -1.4754 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6214 1.0437 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1677 -0.2194 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -0.6387 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9184 -2.0597 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.463251 1.085705 -0.992118 0 VAL=1 M V30 2 C 4.223498 0.109347 -0.330361 0 VAL=3 M V30 3 N 2.945564 -0.305395 -0.055792 0 M V30 4 C 1.772684 0.420904 -0.342341 0 VAL=3 M V30 5 N 1.736166 1.500219 -1.146060 0 M V30 6 N 0.499277 2.030004 -1.334421 0 VAL=2 M V30 7 C -0.331084 1.196400 -0.696710 0 VAL=3 M V30 8 C -1.732033 1.238680 -0.633358 0 VAL=3 M V30 9 C -2.388965 0.182482 -0.042178 0 VAL=3 M V30 10 C -3.888935 0.069602 -0.055906 0 VAL=3 M V30 11 C -4.479736 -1.209158 0.143192 0 VAL=3 M V30 12 C -5.854509 -1.375523 0.233477 0 VAL=3 M V30 13 C -6.643741 -0.244671 0.163953 0 VAL=3 M V30 14 F -7.980585 -0.307255 0.128040 0 M V30 15 C -6.106209 1.041021 -0.066304 0 VAL=3 M V30 16 F -6.860417 2.120643 -0.302622 0 M V30 17 C -4.723508 1.185563 -0.159138 0 VAL=3 M V30 18 C -1.689971 -0.817131 0.705763 0 VAL=3 M V30 19 C -0.291266 -0.826041 0.707526 0 VAL=3 M V30 20 C 0.426783 0.169299 -0.000948 0 VAL=3 M V30 21 C 5.276825 -0.724803 0.319249 0 M V30 22 C 6.577905 -0.003560 0.573574 0 M V30 23 C 6.506894 -1.027287 -0.565054 0 M V30 24 H 2.845300 -0.948843 0.706926 0 M V30 25 H 2.494579 1.992860 -1.557628 0 M V30 26 H -2.331137 1.919823 -1.260194 0 M V30 27 H -3.872367 -2.088606 0.184618 0 M V30 28 H -6.329614 -2.324948 0.407842 0 M V30 29 H -4.326030 2.203120 -0.267893 0 M V30 30 H -2.209321 -1.649249 1.203062 0 M V30 31 H 0.214071 -1.637520 1.217081 0 M V30 32 H 5.008529 -1.475354 1.035704 0 M V30 33 H 6.621419 1.043686 0.300501 0 M V30 34 H 7.167662 -0.219425 1.466515 0 M V30 35 H 6.453986 -0.638673 -1.598976 0 M V30 36 H 6.918382 -2.059702 -0.464564 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

7ae632d731869838d32e8f22760fd63cfec377a3c422af39c1c9b86d1d94f98e

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.958 1.561 -1.506 C 4.147 0.962 -0.832 N 2.848 0.856 -1.272 C 1.805 0.107 -0.755 N 1.969 -1.104 -0.196 N 0.824 -1.667 0.209 C -0.132 -0.785 -0.117 C -1.522 -0.881 0.084 C -2.319 0.164 -0.330 C -3.781 0.108 -0.134 C -4.479 -1.086 -0.327 C -5.853 -1.149 -0.145 C -6.540 -0.011 0.238 F -7.859 -0.065 0.416 C -5.857 1.181 0.435 F -6.519 2.275 0.809 C -4.490 1.250 0.250 C -1.746 1.311 -0.952 C -0.399 1.426 -1.163 C 0.433 0.370 -0.740 C 4.476 0.343 0.483 C 5.662 -0.593 0.514 C 5.782 0.766 1.102 H 2.646 1.428 -2.080 H 2.817 -1.634 -0.075 H -1.940 -1.752 0.576 H -3.947 -1.976 -0.643 H -6.397 -2.072 -0.299 H -3.985 2.191 0.429 H -2.408 2.104 -1.282 H 0.021 2.302 -1.644 H 3.647 0.131 1.149 H 5.602 -1.449 1.176 H 6.159 -0.785 -0.429 H 5.814 0.868 2.179 H 6.359 1.502 0.555[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.9580 1.5610 -1.5058 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1471 0.9618 -0.8321 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8480 0.8561 -1.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 0.1071 -0.7552 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9689 -1.1035 -0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.6673 0.2094 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.1322 -0.7854 -0.1169 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5220 -0.8813 0.0844 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3191 0.1637 -0.3299 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7810 0.1079 -0.1344 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4795 -1.0865 -0.3275 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8532 -1.1494 -0.1447 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5401 -0.0112 0.2383 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.8589 -0.0652 0.4163 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8568 1.1814 0.4349 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5190 2.2751 0.8093 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 1.2501 0.2503 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7462 1.3115 -0.9519 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3993 1.4257 -1.1631 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4330 0.3697 -0.7405 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4763 0.3432 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6621 -0.5929 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 0.7660 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 1.4285 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 -1.6339 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -1.7516 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 -1.9760 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3974 -2.0724 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 2.1911 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 2.1041 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 2.3022 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 0.1309 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 -1.4485 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 -0.7853 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8143 0.8684 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 1.5023 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.958019 1.561015 -1.505774 0 VAL=1 M V30 2 C 4.147128 0.961791 -0.832094 0 VAL=3 M V30 3 N 2.847955 0.856134 -1.272338 0 M V30 4 C 1.804641 0.107108 -0.755221 0 VAL=3 M V30 5 N 1.968908 -1.103507 -0.195654 0 M V30 6 N 0.823643 -1.667297 0.209355 0 VAL=2 M V30 7 C -0.132174 -0.785436 -0.116870 0 VAL=3 M V30 8 C -1.522030 -0.881265 0.084413 0 VAL=3 M V30 9 C -2.319076 0.163711 -0.329916 0 VAL=3 M V30 10 C -3.781000 0.107871 -0.134396 0 VAL=3 M V30 11 C -4.479464 -1.086455 -0.327461 0 VAL=3 M V30 12 C -5.853220 -1.149363 -0.144744 0 VAL=3 M V30 13 C -6.540083 -0.011155 0.238261 0 VAL=3 M V30 14 F -7.858924 -0.065229 0.416332 0 M V30 15 C -5.856811 1.181355 0.434878 0 VAL=3 M V30 16 F -6.519041 2.275073 0.809290 0 M V30 17 C -4.489606 1.250127 0.250341 0 VAL=3 M V30 18 C -1.746201 1.311453 -0.951855 0 VAL=3 M V30 19 C -0.399265 1.425704 -1.163129 0 VAL=3 M V30 20 C 0.433024 0.369713 -0.740481 0 VAL=3 M V30 21 C 4.476258 0.343235 0.482730 0 M V30 22 C 5.662075 -0.592881 0.514109 0 M V30 23 C 5.782347 0.766014 1.101613 0 M V30 24 H 2.645679 1.428497 -2.080330 0 M V30 25 H 2.816534 -1.633924 -0.074935 0 M V30 26 H -1.939993 -1.751646 0.576021 0 M V30 27 H -3.947224 -1.975988 -0.643321 0 M V30 28 H -6.397405 -2.072424 -0.299452 0 M V30 29 H -3.984759 2.191131 0.429047 0 M V30 30 H -2.408080 2.104111 -1.282384 0 M V30 31 H 0.021178 2.302168 -1.643635 0 M V30 32 H 3.647211 0.130920 1.149009 0 M V30 33 H 5.601536 -1.448515 1.175584 0 M V30 34 H 6.159179 -0.785320 -0.428956 0 M V30 35 H 5.814325 0.868404 2.178963 0 M V30 36 H 6.359237 1.502251 0.554504 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

902809d8bea3f943f59bd7ccb607e77ae5b4a2140b48f2aec13efffa928e578c

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 5.064 1.751 -1.540 C 4.304 1.111 -0.809 N 2.984 1.065 -1.173 C 1.857 0.375 -0.627 N 2.064 -0.721 0.131 N 0.967 -1.279 0.583 C -0.084 -0.564 0.214 C -1.507 -0.635 0.432 C -2.374 0.123 -0.248 C -3.815 -0.044 0.074 C -4.679 -1.115 -0.319 C -5.988 -1.189 -0.228 C -6.685 -0.080 0.229 F -8.024 -0.088 -0.121 C -5.956 1.068 0.478 F -6.360 2.305 0.875 C -4.536 1.054 0.612 C -1.780 0.934 -1.330 C -0.475 1.209 -1.509 C 0.426 0.523 -0.658 C 4.537 0.315 0.394 C 5.406 -0.918 -0.007 C 6.003 0.077 0.846 H 2.803 1.764 -1.924 H 2.892 -1.251 0.259 H -2.059 -1.241 1.148 H -4.069 -2.001 -0.469 H -6.523 -2.132 -0.398 H -4.070 1.937 1.056 H -2.550 1.299 -1.987 H -0.245 1.944 -2.265 H 3.799 0.395 1.236 H 5.233 -1.827 0.489 H 5.805 -0.714 -0.957 H 6.111 -0.184 1.944 H 6.816 0.841 0.572[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 5.0640 1.7513 -1.5402 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3039 1.1106 -0.8089 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9837 1.0645 -1.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 0.3751 -0.6266 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0642 -0.7212 0.1313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -1.2792 0.5832 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.0838 -0.5638 0.2136 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5071 -0.6353 0.4317 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3741 0.1234 -0.2476 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8147 -0.0441 0.0738 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6789 -1.1151 -0.3187 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9877 -1.1887 -0.2277 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6848 -0.0802 0.2295 C 0 0 0 0 0 3 0 0 0 0 0 0 -8.0239 -0.0883 -0.1207 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9557 1.0684 0.4779 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.3602 2.3054 0.8748 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 1.0543 0.6122 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7801 0.9341 -1.3298 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4748 1.2094 -1.5095 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4265 0.5230 -0.6581 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5373 0.3148 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4058 -0.9176 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0033 0.0773 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 1.7639 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 -1.2506 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 -1.2410 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0687 -2.0012 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5226 -2.1325 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 1.9374 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 1.2985 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 1.9438 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 0.3946 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -1.8266 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 -0.7137 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 -0.1844 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 0.8408 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.063959 1.751329 -1.540170 0 VAL=1 M V30 2 C 4.303927 1.110560 -0.808852 0 VAL=3 M V30 3 N 2.983692 1.064508 -1.172802 0 M V30 4 C 1.856522 0.375139 -0.626644 0 VAL=3 M V30 5 N 2.064195 -0.721177 0.131281 0 M V30 6 N 0.966878 -1.279205 0.583178 0 VAL=2 M V30 7 C -0.083800 -0.563817 0.213643 0 VAL=3 M V30 8 C -1.507149 -0.635313 0.431746 0 VAL=3 M V30 9 C -2.374140 0.123381 -0.247634 0 VAL=3 M V30 10 C -3.814715 -0.044123 0.073809 0 VAL=3 M V30 11 C -4.678942 -1.115090 -0.318737 0 VAL=3 M V30 12 C -5.987695 -1.188728 -0.227717 0 VAL=3 M V30 13 C -6.684771 -0.080162 0.229459 0 VAL=3 M V30 14 F -8.023895 -0.088312 -0.120672 0 M V30 15 C -5.955689 1.068385 0.477917 0 VAL=3 M V30 16 F -6.360216 2.305376 0.874788 0 M V30 17 C -4.535665 1.054342 0.612222 0 VAL=3 M V30 18 C -1.780114 0.934140 -1.329834 0 VAL=3 M V30 19 C -0.474845 1.209387 -1.509475 0 VAL=3 M V30 20 C 0.426467 0.522952 -0.658134 0 VAL=3 M V30 21 C 4.537340 0.314787 0.394188 0 M V30 22 C 5.405806 -0.917582 -0.007364 0 M V30 23 C 6.003316 0.077281 0.845943 0 M V30 24 H 2.802654 1.763874 -1.923718 0 M V30 25 H 2.891965 -1.250565 0.258857 0 M V30 26 H -2.058695 -1.241017 1.148235 0 M V30 27 H -4.068688 -2.001177 -0.469282 0 M V30 28 H -6.522580 -2.132481 -0.397536 0 M V30 29 H -4.070337 1.937369 1.056313 0 M V30 30 H -2.550108 1.298511 -1.987293 0 M V30 31 H -0.244811 1.943764 -2.264596 0 M V30 32 H 3.799068 0.394627 1.235586 0 M V30 33 H 5.233467 -1.826573 0.489357 0 M V30 34 H 5.805421 -0.713670 -0.957353 0 M V30 35 H 6.111422 -0.184411 1.943985 0 M V30 36 H 6.815786 0.840781 0.571834 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

88b2afafda95ab3790a85a3c5c6c80017afbcf96a490d18ece1b96fadd7f3592

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.555 1.927 -1.131 C 3.947 1.122 -0.453 N 2.601 1.113 -0.692 C 1.760 0.109 -0.268 N 2.012 -1.169 -0.041 N 0.928 -1.913 -0.029 C -0.114 -1.121 -0.374 C -1.623 -1.411 -0.499 C -2.436 -0.225 -0.682 C -3.912 -0.108 -0.264 C -4.752 -1.226 -0.108 C -6.122 -1.070 0.166 C -6.640 0.189 0.441 F -7.963 0.304 0.668 C -5.760 1.293 0.390 F -6.103 2.552 0.259 C -4.445 1.141 0.052 C -1.818 1.031 -1.108 C -0.475 1.249 -0.985 C 0.351 0.213 -0.466 C 4.881 0.266 0.518 C 6.146 -0.317 -0.067 C 6.208 0.909 0.832 H 2.343 1.826 -1.431 H 2.883 -1.640 0.230 H -2.006 -2.342 -0.327 H -4.379 -2.251 -0.330 H -6.768 -1.923 0.262 H -3.821 2.033 -0.068 H -2.378 1.838 -1.538 H -0.057 2.156 -1.486 H 4.465 -0.331 1.342 H 6.455 -1.285 0.283 H 6.368 -0.096 -1.110 H 6.642 0.889 1.814 H 6.431 1.905 0.547[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.5551 1.9268 -1.1311 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9468 1.1222 -0.4526 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6008 1.1127 -0.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 0.1092 -0.2684 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0122 -1.1693 -0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -1.9127 -0.0290 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.1137 -1.1215 -0.3743 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6228 -1.4113 -0.4994 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4356 -0.2247 -0.6818 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9123 -0.1084 -0.2637 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7520 -1.2263 -0.1080 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.1217 -1.0699 0.1656 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6404 0.1887 0.4407 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.9626 0.3041 0.6677 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7597 1.2927 0.3902 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.1034 2.5524 0.2591 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 1.1405 0.0523 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8184 1.0306 -1.1076 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4750 1.2486 -0.9851 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3507 0.2134 -0.4665 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8808 0.2657 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 -0.3166 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 0.9089 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 1.8256 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 -1.6395 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -2.3419 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 -2.2511 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7679 -1.9225 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 2.0333 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 1.8381 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 2.1563 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 -0.3311 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 -1.2849 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -0.0960 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 0.8889 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 1.9051 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.555057 1.926838 -1.131136 0 VAL=1 M V30 2 C 3.946807 1.122193 -0.452594 0 VAL=3 M V30 3 N 2.600757 1.112662 -0.692024 0 M V30 4 C 1.759824 0.109154 -0.268429 0 VAL=3 M V30 5 N 2.012242 -1.169303 -0.040986 0 M V30 6 N 0.927911 -1.912717 -0.028954 0 VAL=2 M V30 7 C -0.113743 -1.121496 -0.374301 0 VAL=3 M V30 8 C -1.622765 -1.411279 -0.499414 0 VAL=3 M V30 9 C -2.435593 -0.224703 -0.681783 0 VAL=3 M V30 10 C -3.912258 -0.108377 -0.263695 0 VAL=3 M V30 11 C -4.752044 -1.226305 -0.108048 0 VAL=3 M V30 12 C -6.121728 -1.069877 0.165554 0 VAL=3 M V30 13 C -6.640371 0.188673 0.440680 0 VAL=3 M V30 14 F -7.962632 0.304137 0.667681 0 M V30 15 C -5.759706 1.292653 0.390209 0 VAL=3 M V30 16 F -6.103395 2.552380 0.259120 0 M V30 17 C -4.444839 1.140545 0.052334 0 VAL=3 M V30 18 C -1.818388 1.030584 -1.107605 0 VAL=3 M V30 19 C -0.474964 1.248582 -0.985146 0 VAL=3 M V30 20 C 0.350661 0.213357 -0.466497 0 VAL=3 M V30 21 C 4.880784 0.265724 0.517717 0 M V30 22 C 6.146104 -0.316554 -0.067458 0 M V30 23 C 6.207935 0.908896 0.832408 0 M V30 24 H 2.343174 1.825625 -1.430900 0 M V30 25 H 2.882792 -1.639540 0.229661 0 M V30 26 H -2.006048 -2.341898 -0.326957 0 M V30 27 H -4.378529 -2.251140 -0.330153 0 M V30 28 H -6.767938 -1.922518 0.262416 0 M V30 29 H -3.821212 2.033323 -0.067734 0 M V30 30 H -2.377928 1.838135 -1.537884 0 M V30 31 H -0.056646 2.156254 -1.486497 0 M V30 32 H 4.465058 -0.331104 1.341948 0 M V30 33 H 6.454537 -1.284949 0.282610 0 M V30 34 H 6.368146 -0.096030 -1.109830 0 M V30 35 H 6.642286 0.888900 1.813930 0 M V30 36 H 6.431224 1.905072 0.547329 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

2a46ab09dc63c5eb9f01b2ed73ae8a915380e7c344161bbbe727bfd2d8002bb7

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.898 1.881 -1.399 C 4.263 1.136 -0.654 N 2.864 1.306 -0.696 C 1.815 0.406 -0.384 N 1.856 -0.487 0.634 N 0.618 -0.847 1.075 C -0.273 -0.373 0.217 C -1.707 -0.580 0.286 C -2.425 0.120 -0.662 C -3.922 0.045 -0.546 C -4.590 -1.150 -0.708 C -5.895 -1.311 -0.418 C -6.486 -0.243 0.284 F -7.793 -0.230 0.679 C -5.782 0.984 0.382 F -6.321 2.146 0.856 C -4.466 1.187 0.073 C -1.775 1.052 -1.567 C -0.426 1.309 -1.578 C 0.400 0.537 -0.672 C 4.848 0.093 0.356 C 5.277 -1.315 -0.136 C 6.334 -0.316 0.340 H 2.682 2.060 -1.388 H 2.570 -0.598 1.344 H -2.092 -1.208 0.996 H -4.143 -1.984 -1.227 H -6.520 -2.219 -0.487 H -3.953 2.061 0.167 H -2.424 1.641 -2.195 H 0.060 1.791 -2.392 H 4.286 0.177 1.265 H 5.091 -2.151 0.514 H 5.068 -1.413 -1.196 H 6.936 -0.487 1.207 H 6.960 0.084 -0.399[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.8984 1.8807 -1.3988 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2631 1.1358 -0.6536 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8645 1.3062 -0.6961 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 0.4063 -0.3839 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8561 -0.4872 0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 -0.8469 1.0747 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2726 -0.3733 0.2166 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7074 -0.5795 0.2858 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4250 0.1199 -0.6622 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9221 0.0446 -0.5456 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5902 -1.1497 -0.7077 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8953 -1.3111 -0.4176 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4859 -0.2431 0.2836 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.7934 -0.2299 0.6794 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 0.9839 0.3825 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.3210 2.1457 0.8562 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 1.1870 0.0726 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7746 1.0520 -1.5667 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4261 1.3093 -1.5777 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4001 0.5366 -0.6716 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8480 0.0931 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2773 -1.3152 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3338 -0.3156 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 2.0601 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 -0.5977 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 -1.2079 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 -1.9840 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5203 -2.2194 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 2.0613 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 1.6408 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 1.7907 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 0.1774 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 -2.1510 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 -1.4134 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -0.4874 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9602 0.0843 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.898410 1.880744 -1.398776 0 VAL=1 M V30 2 C 4.263106 1.135808 -0.653645 0 VAL=3 M V30 3 N 2.864488 1.306242 -0.696112 0 M V30 4 C 1.815398 0.406320 -0.383920 0 VAL=3 M V30 5 N 1.856132 -0.487189 0.634255 0 M V30 6 N 0.617770 -0.846904 1.074680 0 VAL=2 M V30 7 C -0.272642 -0.373287 0.216639 0 VAL=3 M V30 8 C -1.707426 -0.579512 0.285805 0 VAL=3 M V30 9 C -2.424995 0.119868 -0.662241 0 VAL=3 M V30 10 C -3.922132 0.044584 -0.545618 0 VAL=3 M V30 11 C -4.590202 -1.149715 -0.707673 0 VAL=3 M V30 12 C -5.895309 -1.311074 -0.417646 0 VAL=3 M V30 13 C -6.485885 -0.243058 0.283569 0 VAL=3 M V30 14 F -7.793443 -0.229942 0.679370 0 M V30 15 C -5.782324 0.983850 0.382474 0 VAL=3 M V30 16 F -6.320956 2.145744 0.856227 0 M V30 17 C -4.465938 1.187011 0.072557 0 VAL=3 M V30 18 C -1.774589 1.052020 -1.566721 0 VAL=3 M V30 19 C -0.426077 1.309346 -1.577665 0 VAL=3 M V30 20 C 0.400082 0.536551 -0.671614 0 VAL=3 M V30 21 C 4.848034 0.093061 0.355884 0 M V30 22 C 5.277259 -1.315153 -0.136310 0 M V30 23 C 6.333772 -0.315642 0.339822 0 M V30 24 H 2.681932 2.060138 -1.387648 0 M V30 25 H 2.570407 -0.597695 1.343642 0 M V30 26 H -2.091804 -1.207941 0.996087 0 M V30 27 H -4.142778 -1.984003 -1.226531 0 M V30 28 H -6.520342 -2.219423 -0.486636 0 M V30 29 H -3.952998 2.061323 0.166870 0 M V30 30 H -2.423948 1.640822 -2.195052 0 M V30 31 H 0.060024 1.790727 -2.391535 0 M V30 32 H 4.286047 0.177381 1.264996 0 M V30 33 H 5.090885 -2.151030 0.514070 0 M V30 34 H 5.067685 -1.413355 -1.195605 0 M V30 35 H 6.936009 -0.487400 1.206953 0 M V30 36 H 6.960154 0.084338 -0.399368 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

6018cfeb6f67d56a6cc86346c7f16bb06b622d62758dca6ee73a766e0f36bb3a

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.977 1.315 -1.602 C 4.132 0.773 -0.942 N 2.867 0.645 -1.490 C 1.821 -0.061 -0.926 N 1.971 -1.266 -0.307 N 0.781 -1.778 0.110 C -0.113 -0.837 -0.187 C -1.533 -0.917 0.028 C -2.295 0.140 -0.343 C -3.761 0.133 -0.166 C -4.508 -0.960 -0.600 C -5.876 -1.015 -0.340 C -6.538 0.053 0.235 F -7.835 -0.168 0.537 C -5.814 1.256 0.577 F -6.472 2.306 1.023 C -4.427 1.290 0.327 C -1.706 1.367 -0.820 C -0.353 1.454 -1.108 C 0.465 0.310 -0.791 C 4.364 0.304 0.509 C 5.845 -0.220 0.874 C 5.427 1.260 1.332 H 2.766 1.087 -2.401 H 2.817 -1.880 -0.349 H -2.035 -1.754 0.530 H -4.029 -1.766 -1.095 H -6.378 -1.902 -0.795 H -3.978 2.203 0.702 H -2.396 2.191 -1.055 H 0.027 2.427 -1.416 H 3.451 -0.196 1.024 H 5.933 -0.951 1.669 H 6.649 -0.358 0.089 H 5.091 1.425 2.447 H 5.799 2.186 0.846[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.9770 1.3153 -1.6015 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1317 0.7735 -0.9418 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8674 0.6453 -1.4899 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -0.0611 -0.9264 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9711 -1.2659 -0.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 -1.7779 0.1096 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.1127 -0.8372 -0.1870 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5326 -0.9172 0.0279 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2954 0.1402 -0.3431 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7609 0.1331 -0.1662 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5078 -0.9595 -0.5998 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8763 -1.0145 -0.3396 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5376 0.0534 0.2353 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.8354 -0.1683 0.5373 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8136 1.2559 0.5771 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4715 2.3055 1.0233 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 1.2904 0.3265 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7059 1.3671 -0.8197 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3532 1.4544 -1.1083 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4646 0.3103 -0.7907 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3642 0.3040 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 -0.2204 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 1.2604 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 1.0867 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -1.8801 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0346 -1.7535 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 -1.7661 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3780 -1.9022 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 2.2026 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 2.1911 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 2.4275 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -0.1962 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 -0.9513 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -0.3581 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.4246 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7985 2.1863 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.976997 1.315307 -1.601510 0 VAL=1 M V30 2 C 4.131686 0.773463 -0.941813 0 VAL=3 M V30 3 N 2.867424 0.645295 -1.489858 0 M V30 4 C 1.821083 -0.061143 -0.926386 0 VAL=3 M V30 5 N 1.971063 -1.265864 -0.307212 0 M V30 6 N 0.780784 -1.777948 0.109581 0 VAL=2 M V30 7 C -0.112686 -0.837175 -0.187026 0 VAL=3 M V30 8 C -1.532633 -0.917214 0.027877 0 VAL=3 M V30 9 C -2.295364 0.140174 -0.343115 0 VAL=3 M V30 10 C -3.760933 0.133087 -0.166226 0 VAL=3 M V30 11 C -4.507839 -0.959516 -0.599791 0 VAL=3 M V30 12 C -5.876320 -1.014550 -0.339625 0 VAL=3 M V30 13 C -6.537643 0.053360 0.235314 0 VAL=3 M V30 14 F -7.835429 -0.168314 0.537256 0 M V30 15 C -5.813639 1.255857 0.577125 0 VAL=3 M V30 16 F -6.471518 2.305520 1.023251 0 M V30 17 C -4.427428 1.290392 0.326533 0 VAL=3 M V30 18 C -1.705881 1.367076 -0.819691 0 VAL=3 M V30 19 C -0.353170 1.454449 -1.108329 0 VAL=3 M V30 20 C 0.464622 0.310308 -0.790660 0 VAL=3 M V30 21 C 4.364221 0.304032 0.508831 0 M V30 22 C 5.844619 -0.220370 0.873855 0 M V30 23 C 5.427387 1.260376 1.332020 0 M V30 24 H 2.765999 1.086742 -2.400589 0 M V30 25 H 2.816755 -1.880056 -0.349029 0 M V30 26 H -2.034565 -1.753509 0.529729 0 M V30 27 H -4.029335 -1.766060 -1.094571 0 M V30 28 H -6.378011 -1.902205 -0.794698 0 M V30 29 H -3.978349 2.202615 0.701800 0 M V30 30 H -2.395890 2.191109 -1.054861 0 M V30 31 H 0.026565 2.427496 -1.416303 0 M V30 32 H 3.451035 -0.196248 1.024450 0 M V30 33 H 5.932708 -0.951344 1.669245 0 M V30 34 H 6.649034 -0.358134 0.088985 0 M V30 35 H 5.090954 1.424629 2.446668 0 M V30 36 H 5.798530 2.186292 0.845811 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

328ea1725d98dfc1e536fe0e2a0459b4051dc77b1e766f455ce19f36b7f279c8

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.881 1.768 -1.463 C 4.169 1.008 -0.802 N 2.857 0.854 -1.130 C 1.798 0.099 -0.596 N 1.960 -1.100 -0.035 N 0.792 -1.669 0.338 C -0.155 -0.781 -0.068 C -1.558 -0.875 0.119 C -2.319 0.192 -0.279 C -3.804 0.159 -0.146 C -4.474 -1.054 -0.338 C -5.852 -1.161 -0.107 C -6.569 -0.040 0.217 F -7.871 -0.125 0.417 C -5.963 1.203 0.337 F -6.693 2.298 0.616 C -4.570 1.289 0.220 C -1.713 1.309 -0.917 C -0.388 1.428 -1.103 C 0.437 0.384 -0.637 C 4.652 0.232 0.402 C 5.828 -0.690 0.195 C 6.021 0.602 0.901 H 2.530 1.595 -1.785 H 2.805 -1.635 0.051 H -1.957 -1.771 0.556 H -3.875 -1.954 -0.599 H -6.336 -2.131 -0.237 H -4.139 2.263 0.380 H -2.333 2.178 -1.201 H 0.055 2.303 -1.542 H 3.894 -0.114 1.118 H 5.782 -1.596 0.798 H 6.251 -0.834 -0.820 H 6.169 0.612 1.992 H 6.489 1.466 0.380[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.8810 1.7678 -1.4629 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1686 1.0078 -0.8018 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8574 0.8543 -1.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 0.0993 -0.5957 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9600 -1.1003 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -1.6687 0.3382 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.1549 -0.7814 -0.0678 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5582 -0.8753 0.1189 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3189 0.1918 -0.2794 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8044 0.1586 -0.1465 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4737 -1.0537 -0.3384 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8521 -1.1610 -0.1070 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5686 -0.0396 0.2172 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.8712 -0.1249 0.4170 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 1.2032 0.3372 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6926 2.2977 0.6156 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 1.2892 0.2199 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7125 1.3090 -0.9173 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3882 1.4284 -1.1032 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4369 0.3841 -0.6368 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6515 0.2322 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8283 -0.6901 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0207 0.6022 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 1.5951 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 -1.6348 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -1.7714 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 -1.9541 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3357 -2.1309 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1395 2.2635 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 2.1777 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 2.3026 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8939 -0.1141 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 -1.5963 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 -0.8340 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1688 0.6122 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 1.4662 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.880987 1.767828 -1.462857 0 VAL=1 M V30 2 C 4.168615 1.007824 -0.801817 0 VAL=3 M V30 3 N 2.857392 0.854326 -1.130119 0 M V30 4 C 1.798194 0.099267 -0.595704 0 VAL=3 M V30 5 N 1.960017 -1.100297 -0.034535 0 M V30 6 N 0.792083 -1.668683 0.338247 0 VAL=2 M V30 7 C -0.154865 -0.781427 -0.067829 0 VAL=3 M V30 8 C -1.558197 -0.875326 0.118877 0 VAL=3 M V30 9 C -2.318888 0.191758 -0.279401 0 VAL=3 M V30 10 C -3.804395 0.158647 -0.146480 0 VAL=3 M V30 11 C -4.473739 -1.053733 -0.338374 0 VAL=3 M V30 12 C -5.852065 -1.160978 -0.106980 0 VAL=3 M V30 13 C -6.568612 -0.039611 0.217158 0 VAL=3 M V30 14 F -7.871193 -0.124942 0.416958 0 M V30 15 C -5.962882 1.203247 0.337182 0 VAL=3 M V30 16 F -6.692593 2.297750 0.615632 0 M V30 17 C -4.569934 1.289210 0.219936 0 VAL=3 M V30 18 C -1.712532 1.309034 -0.917340 0 VAL=3 M V30 19 C -0.388187 1.428404 -1.103182 0 VAL=3 M V30 20 C 0.436861 0.384111 -0.636824 0 VAL=3 M V30 21 C 4.651533 0.232227 0.402369 0 M V30 22 C 5.828278 -0.690083 0.195472 0 M V30 23 C 6.020682 0.602152 0.900768 0 M V30 24 H 2.529598 1.595136 -1.784918 0 M V30 25 H 2.804889 -1.634831 0.051172 0 M V30 26 H -1.957229 -1.771397 0.556056 0 M V30 27 H -3.875333 -1.954132 -0.599482 0 M V30 28 H -6.335667 -2.130934 -0.236915 0 M V30 29 H -4.139466 2.263474 0.380312 0 M V30 30 H -2.333108 2.177653 -1.200840 0 M V30 31 H 0.054683 2.302567 -1.542373 0 M V30 32 H 3.893898 -0.114103 1.117641 0 M V30 33 H 5.782394 -1.596292 0.798450 0 M V30 34 H 6.250801 -0.833998 -0.819739 0 M V30 35 H 6.168833 0.612228 1.992115 0 M V30 36 H 6.489154 1.466178 0.379738 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

172deb124c3c73a8199b46fe3158082e4184afb90fe868747b968b934aaa4ba0

[H]C1C([H])C(C2C([H])C([H])C3C(NN([H])C3N([H])C(O)C3([H])C([H])([H])C3([H])[H])C2[H])C([H])C(F)C1F

[XYZ] 36 H13 C17 N3 O1 F2 O 4.877 1.565 -1.661 C 4.164 0.921 -0.873 N 2.847 0.737 -1.150 C 1.813 -0.010 -0.576 N 1.855 -1.299 -0.092 N 0.660 -1.738 0.392 C -0.219 -0.780 0.041 C -1.599 -0.774 0.302 C -2.296 0.252 -0.231 C -3.784 0.186 -0.119 C -4.453 -0.993 -0.478 C -5.841 -1.106 -0.407 C -6.573 -0.008 0.062 F -7.893 -0.110 0.244 C -5.944 1.173 0.487 F -6.666 2.228 0.904 C -4.583 1.285 0.310 C -1.657 1.370 -0.882 C -0.295 1.406 -1.065 C 0.477 0.290 -0.581 C 4.671 0.294 0.386 C 6.006 -0.438 0.249 C 5.945 0.923 0.949 H 2.576 1.384 -1.876 H 2.655 -1.868 0.035 H -2.020 -1.574 0.881 H -3.949 -1.796 -1.035 H -6.516 -1.902 -0.767 H -4.059 2.220 0.565 H -2.334 2.168 -1.256 H 0.188 2.164 -1.679 H 3.840 -0.052 1.047 H 6.238 -1.389 0.796 H 6.363 -0.349 -0.868 H 5.994 0.906 2.032 H 6.263 1.906 0.427[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 4.8768 1.5650 -1.6611 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1643 0.9215 -0.8734 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8469 0.7371 -1.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -0.0100 -0.5760 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8547 -1.2994 -0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 -1.7384 0.3920 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2189 -0.7796 0.0406 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5991 -0.7735 0.3021 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2962 0.2520 -0.2311 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7845 0.1863 -0.1192 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4526 -0.9935 -0.4785 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8408 -1.1062 -0.4073 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.5732 -0.0080 0.0618 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.8927 -0.1105 0.2441 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9436 1.1731 0.4872 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6657 2.2276 0.9042 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 1.2846 0.3104 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6572 1.3702 -0.8819 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2952 1.4058 -1.0653 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4773 0.2901 -0.5811 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6713 0.2942 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 -0.4378 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9454 0.9231 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 1.3843 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 -1.8680 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 -1.5735 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -1.7956 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5157 -1.9020 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 2.2200 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3337 2.1679 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 2.1643 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 -0.0522 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 -1.3894 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -0.3488 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 0.9063 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 1.9058 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 29 1 0 18 19 1 0 18 30 1 0 19 20 1 0 19 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.876777 1.564976 -1.661137 0 VAL=1 M V30 2 C 4.164345 0.921490 -0.873391 0 VAL=3 M V30 3 N 2.846861 0.737112 -1.149665 0 M V30 4 C 1.813453 -0.010023 -0.575958 0 VAL=3 M V30 5 N 1.854723 -1.299390 -0.092438 0 M V30 6 N 0.660320 -1.738409 0.391982 0 VAL=2 M V30 7 C -0.218854 -0.779594 0.040610 0 VAL=3 M V30 8 C -1.599106 -0.773529 0.302108 0 VAL=3 M V30 9 C -2.296175 0.252019 -0.231106 0 VAL=3 M V30 10 C -3.784460 0.186348 -0.119188 0 VAL=3 M V30 11 C -4.452571 -0.993489 -0.478464 0 VAL=3 M V30 12 C -5.840843 -1.106186 -0.407349 0 VAL=3 M V30 13 C -6.573201 -0.007971 0.061778 0 VAL=3 M V30 14 F -7.892746 -0.110463 0.244143 0 M V30 15 C -5.943640 1.173147 0.487160 0 VAL=3 M V30 16 F -6.665696 2.227603 0.904189 0 M V30 17 C -4.583410 1.284641 0.310394 0 VAL=3 M V30 18 C -1.657155 1.370221 -0.881934 0 VAL=3 M V30 19 C -0.295245 1.405834 -1.065345 0 VAL=3 M V30 20 C 0.477311 0.290112 -0.581099 0 VAL=3 M V30 21 C 4.671314 0.294173 0.386428 0 M V30 22 C 6.006462 -0.437766 0.248828 0 M V30 23 C 5.945368 0.923119 0.949182 0 M V30 24 H 2.576404 1.384268 -1.875502 0 M V30 25 H 2.654527 -1.867996 0.035235 0 M V30 26 H -2.019921 -1.573502 0.880570 0 M V30 27 H -3.948530 -1.795566 -1.034574 0 M V30 28 H -6.515709 -1.902016 -0.767092 0 M V30 29 H -4.058709 2.220023 0.564826 0 M V30 30 H -2.333744 2.167918 -1.255757 0 M V30 31 H 0.188263 2.164323 -1.678714 0 M V30 32 H 3.840150 -0.052164 1.047332 0 M V30 33 H 6.237692 -1.389354 0.795735 0 M V30 34 H 6.362506 -0.348835 -0.867793 0 M V30 35 H 5.994289 0.906261 2.032170 0 M V30 36 H 6.262820 1.905755 0.426870 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 21 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 20 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 7 8 M V30 12 1 7 20 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 17 29 M V30 28 1 18 19 M V30 29 1 18 30 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

d2449be52eeb0f2c7433eaa534e61c1f1a89bd4606140105d66f8847532e6749

[H]NS(O)(O)C1OC2SC(C([H])([H])N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])C([H])C2C1[H]

[XYZ] 34 H15 C11 S2 N2 O4 C 5.659 0.821 0.617 C 4.745 1.095 -0.571 O 4.062 -0.069 -0.983 C 2.918 -0.349 -0.199 C 1.713 0.481 -0.602 N 1.229 0.051 -1.904 C -0.013 0.716 -2.281 C -1.156 0.209 -1.464 C -1.840 0.916 -0.509 C -2.814 0.097 0.135 C -3.843 0.066 1.123 C -4.330 -1.220 1.112 S -5.630 -1.911 2.126 N -6.073 -0.559 2.939 O -6.707 -2.316 1.270 O -5.055 -2.869 3.036 O -3.691 -1.994 0.206 C -2.780 -1.221 -0.387 S -1.621 -1.480 -1.628 H 6.252 1.705 0.844 H 6.325 -0.007 0.380 H 5.066 0.558 1.492 H 5.354 1.400 -1.425 H 4.065 1.915 -0.319 H 3.101 -0.198 0.869 H 2.691 -1.405 -0.372 H 0.937 0.381 0.163 H 1.991 1.532 -0.683 H 1.033 -0.949 -1.872 H 0.111 1.789 -2.135 H -0.186 0.507 -3.338 H -1.660 1.958 -0.288 H -4.179 0.875 1.748 H -5.672 -0.524 3.862[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 5.6585 0.8209 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 1.0955 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -0.0688 -0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -0.3491 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 0.4810 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 0.0510 -1.9041 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 0.7158 -2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 0.2095 -1.4642 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8396 0.9161 -0.5088 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8139 0.0967 0.1350 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8429 0.0663 1.1229 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3300 -1.2203 1.1124 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6299 -1.9108 2.1263 S 0 0 0 0 0 4 0 0 0 0 0 0 -6.0729 -0.5595 2.9394 N 0 0 0 0 0 2 0 0 0 0 0 0 -6.7074 -2.3156 1.2697 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.0546 -2.8694 3.0357 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.6905 -1.9941 0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 -1.2207 -0.3875 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6215 -1.4804 -1.6280 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2519 1.7047 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3251 -0.0072 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 0.5583 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 1.3998 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 1.9148 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 -0.1984 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 -1.4049 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 0.3812 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 1.5316 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -0.9489 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 1.7885 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 0.5070 -3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 1.9580 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 0.8754 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6723 -0.5237 3.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 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 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 32 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 14 34 1 0 17 18 1 0 18 19 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.658514 0.820877 0.617042 0 M V30 2 C 4.745429 1.095494 -0.570722 0 M V30 3 O 4.061578 -0.068848 -0.983111 0 M V30 4 C 2.917745 -0.349150 -0.199037 0 M V30 5 C 1.713116 0.481023 -0.602314 0 M V30 6 N 1.228747 0.050953 -1.904123 0 M V30 7 C -0.013276 0.715846 -2.280826 0 M V30 8 C -1.156132 0.209459 -1.464213 0 VAL=3 M V30 9 C -1.839560 0.916087 -0.508831 0 VAL=3 M V30 10 C -2.813902 0.096687 0.135023 0 VAL=3 M V30 11 C -3.842897 0.066260 1.122932 0 VAL=3 M V30 12 C -4.329977 -1.220327 1.112418 0 VAL=3 M V30 13 S -5.629886 -1.910778 2.126310 0 VAL=4 M V30 14 N -6.072885 -0.559490 2.939394 0 VAL=2 M V30 15 O -6.707429 -2.315582 1.269718 0 VAL=1 M V30 16 O -5.054615 -2.869352 3.035695 0 VAL=1 M V30 17 O -3.690539 -1.994096 0.205939 0 M V30 18 C -2.780322 -1.220712 -0.387472 0 VAL=3 M V30 19 S -1.621487 -1.480411 -1.627996 0 M V30 20 H 6.251927 1.704664 0.843966 0 M V30 21 H 6.325072 -0.007226 0.380379 0 M V30 22 H 5.066264 0.558270 1.492127 0 M V30 23 H 5.354330 1.399800 -1.425401 0 M V30 24 H 4.064751 1.914755 -0.319091 0 M V30 25 H 3.101191 -0.198393 0.868990 0 M V30 26 H 2.690910 -1.404886 -0.371564 0 M V30 27 H 0.936549 0.381163 0.162812 0 M V30 28 H 1.991004 1.531580 -0.683096 0 M V30 29 H 1.032500 -0.948853 -1.871527 0 M V30 30 H 0.110712 1.788539 -2.134722 0 M V30 31 H -0.186088 0.506961 -3.338113 0 M V30 32 H -1.659599 1.957959 -0.288458 0 M V30 33 H -4.179420 0.875446 1.747940 0 M V30 34 H -5.672326 -0.523719 3.862335 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 25 M V30 11 1 4 26 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 5 28 M V30 15 1 6 7 M V30 16 1 6 29 M V30 17 1 7 8 M V30 18 1 7 30 M V30 19 1 7 31 M V30 20 1 8 9 M V30 21 1 8 19 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 10 11 M V30 25 1 10 18 M V30 26 1 11 12 M V30 27 1 11 33 M V30 28 1 12 13 M V30 29 1 12 17 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 13 16 M V30 33 1 14 34 M V30 34 1 17 18 M V30 35 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

ec225332d76cce3ca7f5e25e0d9755268a7d3f5e9a0e51503c9aa41d66e17b20

[H]NS(O)(O)C1OC2SC(C([H])([H])N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])C([H])C2C1[H]

[XYZ] 34 H15 C11 S2 N2 O4 C 5.928 0.838 0.442 C 4.773 1.184 -0.540 O 4.151 -0.012 -0.952 C 3.009 -0.327 -0.186 C 1.787 0.473 -0.626 N 1.186 -0.139 -1.830 C 0.017 0.615 -2.266 C -1.181 0.231 -1.448 C -1.862 0.958 -0.489 C -2.869 0.148 0.146 C -3.915 0.096 1.148 C -4.172 -1.155 0.944 S -5.544 -1.960 2.153 N -6.243 -0.200 3.144 O -7.153 -2.507 0.924 O -4.981 -3.074 3.186 O -3.733 -1.956 0.199 C -2.836 -1.170 -0.396 S -1.643 -1.452 -1.585 H 6.433 1.763 0.750 H 6.678 0.133 -0.049 H 5.470 0.349 1.338 H 5.174 1.687 -1.466 H 4.023 1.870 -0.045 H 3.147 -0.161 0.875 H 2.794 -1.370 -0.383 H 1.040 0.522 0.193 H 2.103 1.506 -0.916 H 0.866 -1.116 -1.619 H 0.207 1.696 -2.163 H -0.160 0.405 -3.328 H -1.695 2.013 -0.287 H -4.241 0.870 1.797 H -5.543 -0.879 3.773[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 5.9275 0.8381 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 1.1841 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 -0.0119 -0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -0.3270 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 0.4733 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.1387 -1.8296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 0.6152 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 0.2311 -1.4479 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8623 0.9580 -0.4893 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8693 0.1477 0.1456 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9150 0.0963 1.1477 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1717 -1.1548 0.9436 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5439 -1.9604 2.1532 S 0 0 0 0 0 4 0 0 0 0 0 0 -6.2426 -0.2001 3.1442 N 0 0 0 0 0 2 0 0 0 0 0 0 -7.1533 -2.5068 0.9245 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.9809 -3.0741 3.1856 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7328 -1.9562 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -1.1698 -0.3964 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6435 -1.4520 -1.5850 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4326 1.7629 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6779 0.1329 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 0.3487 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 1.6873 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 1.8702 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -0.1611 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -1.3703 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 0.5223 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 1.5055 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -1.1165 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 1.6964 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 0.4053 -3.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 2.0129 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 0.8697 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5430 -0.8793 3.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 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 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 32 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 14 34 1 0 17 18 1 0 18 19 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.927525 0.838134 0.442332 0 M V30 2 C 4.773061 1.184139 -0.540283 0 M V30 3 O 4.151334 -0.011898 -0.951940 0 M V30 4 C 3.008588 -0.326991 -0.185992 0 M V30 5 C 1.787132 0.473340 -0.625667 0 M V30 6 N 1.185750 -0.138672 -1.829647 0 M V30 7 C 0.017270 0.615168 -2.266190 0 M V30 8 C -1.180742 0.231080 -1.447883 0 VAL=3 M V30 9 C -1.862312 0.957996 -0.489281 0 VAL=3 M V30 10 C -2.869328 0.147675 0.145577 0 VAL=3 M V30 11 C -3.915047 0.096349 1.147732 0 VAL=3 M V30 12 C -4.171741 -1.154772 0.943625 0 VAL=3 M V30 13 S -5.543883 -1.960396 2.153176 0 VAL=4 M V30 14 N -6.242582 -0.200119 3.144231 0 VAL=2 M V30 15 O -7.153273 -2.506774 0.924491 0 VAL=1 M V30 16 O -4.980897 -3.074096 3.185614 0 VAL=1 M V30 17 O -3.732814 -1.956250 0.199160 0 M V30 18 C -2.835744 -1.169761 -0.396388 0 VAL=3 M V30 19 S -1.643468 -1.452036 -1.584981 0 M V30 20 H 6.432591 1.762912 0.750473 0 M V30 21 H 6.677868 0.132863 -0.048626 0 M V30 22 H 5.469647 0.348674 1.338133 0 M V30 23 H 5.173991 1.687323 -1.466369 0 M V30 24 H 4.023484 1.870222 -0.044663 0 M V30 25 H 3.147156 -0.161092 0.874613 0 M V30 26 H 2.794109 -1.370325 -0.382597 0 M V30 27 H 1.040106 0.522261 0.193259 0 M V30 28 H 2.103026 1.505535 -0.915952 0 M V30 29 H 0.866119 -1.116486 -1.619473 0 M V30 30 H 0.206743 1.696367 -2.162743 0 M V30 31 H -0.159807 0.405292 -3.327636 0 M V30 32 H -1.695240 2.012923 -0.287108 0 M V30 33 H -4.240674 0.869700 1.797009 0 M V30 34 H -5.542963 -0.879262 3.773063 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 25 M V30 11 1 4 26 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 5 28 M V30 15 1 6 7 M V30 16 1 6 29 M V30 17 1 7 8 M V30 18 1 7 30 M V30 19 1 7 31 M V30 20 1 8 9 M V30 21 1 8 19 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 10 11 M V30 25 1 10 18 M V30 26 1 11 12 M V30 27 1 11 33 M V30 28 1 12 13 M V30 29 1 12 17 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 13 16 M V30 33 1 14 34 M V30 34 1 17 18 M V30 35 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

d638904b004f8c8180ba202fa9688d97322d12b0d5bb7ac78f322da436162466

[H]NS(O)(O)C1OC2SC(C([H])([H])N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])C([H])C2C1[H]

[XYZ] 34 H15 C11 S2 N2 O4 C 5.652 0.790 0.613 C 4.755 1.042 -0.591 O 4.015 -0.118 -0.935 C 2.856 -0.316 -0.125 C 1.697 0.545 -0.605 N 1.211 0.055 -1.894 C -0.021 0.721 -2.313 C -1.172 0.235 -1.497 C -1.857 0.939 -0.548 C -2.816 0.113 0.120 C -3.832 0.073 1.119 C -4.065 -1.109 0.935 S -5.521 -1.986 2.261 N -6.125 -0.379 3.057 O -6.987 -2.451 1.051 O -5.045 -2.870 3.034 O -3.668 -1.979 0.201 C -2.778 -1.201 -0.400 S -1.612 -1.477 -1.625 H 6.325 1.636 0.778 H 6.256 -0.119 0.447 H 5.036 0.634 1.505 H 5.372 1.266 -1.477 H 4.125 1.911 -0.405 H 3.024 -0.097 0.938 H 2.597 -1.371 -0.235 H 0.906 0.538 0.150 H 2.038 1.570 -0.757 H 1.016 -0.939 -1.814 H 0.108 1.798 -2.186 H -0.194 0.507 -3.362 H -1.707 1.997 -0.356 H -4.196 0.880 1.734 H -5.493 -0.857 3.792[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 5.6521 0.7897 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 1.0416 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -0.1177 -0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -0.3163 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 0.5454 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 0.0551 -1.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 0.7207 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 0.2348 -1.4968 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8570 0.9389 -0.5476 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8163 0.1126 0.1202 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8323 0.0726 1.1195 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0655 -1.1089 0.9353 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5209 -1.9864 2.2608 S 0 0 0 0 0 4 0 0 0 0 0 0 -6.1250 -0.3787 3.0570 N 0 0 0 0 0 2 0 0 0 0 0 0 -6.9868 -2.4512 1.0514 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.0452 -2.8697 3.0340 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.6681 -1.9786 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 -1.2007 -0.4002 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6115 -1.4773 -1.6252 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 1.6364 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 -0.1189 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0355 0.6335 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3719 1.2663 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 1.9111 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -0.0971 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -1.3707 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 0.5376 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 1.5697 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 -0.9387 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 1.7977 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1943 0.5073 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 1.9968 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 0.8797 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4927 -0.8570 3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 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 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 32 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 14 34 1 0 17 18 1 0 18 19 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.652057 0.789689 0.612523 0 M V30 2 C 4.754913 1.041588 -0.590892 0 M V30 3 O 4.014512 -0.117704 -0.935462 0 M V30 4 C 2.855554 -0.316300 -0.124942 0 M V30 5 C 1.696805 0.545375 -0.605180 0 M V30 6 N 1.210905 0.055127 -1.894049 0 M V30 7 C -0.021362 0.720661 -2.312677 0 M V30 8 C -1.172286 0.234752 -1.496811 0 VAL=3 M V30 9 C -1.857014 0.938908 -0.547578 0 VAL=3 M V30 10 C -2.816258 0.112558 0.120187 0 VAL=3 M V30 11 C -3.832341 0.072572 1.119486 0 VAL=3 M V30 12 C -4.065490 -1.108895 0.935344 0 VAL=3 M V30 13 S -5.520919 -1.986411 2.260808 0 VAL=4 M V30 14 N -6.124955 -0.378659 3.056958 0 VAL=2 M V30 15 O -6.986818 -2.451184 1.051400 0 VAL=1 M V30 16 O -5.045214 -2.869702 3.033975 0 VAL=1 M V30 17 O -3.668124 -1.978641 0.201203 0 M V30 18 C -2.777994 -1.200738 -0.400181 0 VAL=3 M V30 19 S -1.611525 -1.477259 -1.625240 0 M V30 20 H 6.324688 1.636428 0.778144 0 M V30 21 H 6.255735 -0.118873 0.447285 0 M V30 22 H 5.035541 0.633516 1.505354 0 M V30 23 H 5.371925 1.266314 -1.476664 0 M V30 24 H 4.125270 1.911141 -0.405114 0 M V30 25 H 3.024440 -0.097066 0.937507 0 M V30 26 H 2.596677 -1.370715 -0.234907 0 M V30 27 H 0.905532 0.537609 0.149994 0 M V30 28 H 2.038092 1.569739 -0.756939 0 M V30 29 H 1.016204 -0.938706 -1.814471 0 M V30 30 H 0.107945 1.797745 -2.186136 0 M V30 31 H -0.194311 0.507297 -3.362066 0 M V30 32 H -1.707244 1.996814 -0.355662 0 M V30 33 H -4.195915 0.879702 1.733773 0 M V30 34 H -5.492679 -0.856985 3.792380 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 25 M V30 11 1 4 26 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 5 28 M V30 15 1 6 7 M V30 16 1 6 29 M V30 17 1 7 8 M V30 18 1 7 30 M V30 19 1 7 31 M V30 20 1 8 9 M V30 21 1 8 19 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 10 11 M V30 25 1 10 18 M V30 26 1 11 12 M V30 27 1 11 33 M V30 28 1 12 13 M V30 29 1 12 17 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 13 16 M V30 33 1 14 34 M V30 34 1 17 18 M V30 35 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

3de8300b6ee3d841eb65d8f0b30c60a1434174a2aaeb9063992fef5dc40bde72

[H]C1C(C([H])([H])N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])SC23OC24C([H])C134.[H]NS(O)O

[XYZ] 34 H15 C11 S2 N2 O4 C 5.675 0.954 0.532 C 4.817 1.116 -0.688 O 4.166 -0.099 -1.029 C 3.036 -0.374 -0.236 C 1.805 0.429 -0.611 N 1.252 -0.022 -1.886 C 0.008 0.699 -2.214 C -1.121 0.222 -1.372 C -1.840 0.917 -0.432 C -2.861 0.123 0.162 C -3.904 0.084 1.152 C -3.976 -1.014 0.768 S -5.785 -1.856 2.113 N -6.202 -0.432 2.993 O -7.004 -2.414 1.087 O -4.922 -3.232 3.355 O -3.746 -1.959 0.182 C -2.809 -1.180 -0.380 S -1.598 -1.460 -1.557 H 6.235 1.875 0.735 H 6.409 0.162 0.357 H 5.070 0.705 1.418 H 5.452 1.362 -1.544 H 4.111 1.961 -0.535 H 3.239 -0.205 0.823 H 2.842 -1.443 -0.406 H 1.044 0.317 0.176 H 2.027 1.504 -0.710 H 1.007 -1.005 -1.816 H 0.180 1.769 -2.045 H -0.209 0.497 -3.256 H -1.679 1.950 -0.201 H -4.328 0.808 1.802 H -5.493 -0.969 3.721[\XYZ]

[V2000] ChemNLP 3D 34 36 0 0 0 0 0 0 0 0999 V2000 5.6745 0.9536 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 1.1160 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -0.0993 -1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 -0.3741 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 0.4287 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -0.0215 -1.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 0.6993 -2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 0.2218 -1.3717 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8400 0.9169 -0.4315 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8610 0.1230 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 0.0838 1.1521 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9762 -1.0139 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 -1.8557 2.1130 S 0 0 0 0 0 3 0 0 0 0 0 0 -6.2017 -0.4325 2.9935 N 0 0 0 0 0 2 0 0 0 0 0 0 -7.0043 -2.4143 1.0870 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.9221 -3.2318 3.3546 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7464 -1.9587 0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 -1.1797 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -1.4602 -1.5571 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2348 1.8746 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 0.1618 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 0.7049 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 1.3622 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 1.9613 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 -0.2054 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -1.4433 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 0.3167 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 1.5044 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 -1.0049 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 1.7694 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 0.4968 -3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 1.9504 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 0.8084 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -0.9689 3.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 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 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 32 1 0 10 11 1 0 10 12 1 0 10 18 1 0 11 12 1 0 11 33 1 0 12 17 1 0 12 18 1 0 13 14 1 0 13 15 1 0 13 16 1 0 14 34 1 0 17 18 1 0 18 19 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 34 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.674543 0.953603 0.532497 0 M V30 2 C 4.816798 1.115995 -0.688419 0 M V30 3 O 4.166457 -0.099313 -1.028608 0 M V30 4 C 3.036173 -0.374091 -0.236328 0 M V30 5 C 1.804966 0.428674 -0.611464 0 M V30 6 N 1.251851 -0.021514 -1.885968 0 M V30 7 C 0.008399 0.699323 -2.213786 0 M V30 8 C -1.120562 0.221795 -1.371706 0 VAL=3 M V30 9 C -1.840013 0.916890 -0.431506 0 VAL=3 M V30 10 C -2.861041 0.122997 0.162382 0 M V30 11 C -3.903748 0.083784 1.152149 0 VAL=3 M V30 12 C -3.976232 -1.013908 0.767868 0 M V30 13 S -5.784769 -1.855665 2.112977 0 VAL=3 M V30 14 N -6.201748 -0.432475 2.993473 0 VAL=2 M V30 15 O -7.004346 -2.414260 1.086972 0 VAL=1 M V30 16 O -4.922132 -3.231838 3.354615 0 VAL=1 M V30 17 O -3.746412 -1.958724 0.181538 0 M V30 18 C -2.808807 -1.179667 -0.379637 0 M V30 19 S -1.598293 -1.460204 -1.557117 0 M V30 20 H 6.234789 1.874625 0.735043 0 M V30 21 H 6.408820 0.161825 0.357072 0 M V30 22 H 5.070304 0.704904 1.417688 0 M V30 23 H 5.451789 1.362238 -1.543615 0 M V30 24 H 4.110636 1.961303 -0.534579 0 M V30 25 H 3.238719 -0.205371 0.822574 0 M V30 26 H 2.842088 -1.443281 -0.405848 0 M V30 27 H 1.043888 0.316714 0.176028 0 M V30 28 H 2.027188 1.504417 -0.709660 0 M V30 29 H 1.007450 -1.004947 -1.815806 0 M V30 30 H 0.180077 1.769419 -2.045294 0 M V30 31 H -0.208751 0.496850 -3.256071 0 M V30 32 H -1.679068 1.950381 -0.201121 0 M V30 33 H -4.328487 0.808405 1.801709 0 M V30 34 H -5.493290 -0.968918 3.720815 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 25 M V30 11 1 4 26 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 5 28 M V30 15 1 6 7 M V30 16 1 6 29 M V30 17 1 7 8 M V30 18 1 7 30 M V30 19 1 7 31 M V30 20 1 8 9 M V30 21 1 8 19 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 18 M V30 27 1 11 12 M V30 28 1 11 33 M V30 29 1 12 17 M V30 30 1 12 18 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 13 16 M V30 34 1 14 34 M V30 35 1 17 18 M V30 36 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

c4c815ef52831e3947fdfa763979639d7d53e236357814093d950a59e9472961

[H]NS(O)(O)C1OC2SC(C([H])([H])N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])C([H])C2C1[H]

[XYZ] 34 H15 C11 S2 N2 O4 C 5.258 1.916 0.436 C 4.182 0.839 0.439 O 3.024 1.258 -0.252 C 3.138 1.131 -1.658 C 2.805 -0.301 -2.052 N 1.582 -0.712 -1.377 C 0.382 -0.304 -2.088 C -0.843 -0.577 -1.277 C -0.963 -0.399 0.077 C -2.282 -0.721 0.519 C -3.147 -0.792 1.651 C -4.362 -1.217 1.164 S -5.880 -1.478 2.070 N -5.319 -1.254 3.592 O -6.278 -2.847 1.911 O -6.810 -0.430 1.728 O -4.329 -1.409 -0.174 C -3.090 -1.120 -0.575 S -2.297 -1.119 -2.098 H 4.843 2.847 0.818 H 6.093 1.611 1.065 H 5.621 2.081 -0.578 H 3.862 0.656 1.467 H 4.600 -0.088 0.034 H 4.122 1.410 -2.044 H 2.386 1.806 -2.073 H 2.673 -0.386 -3.129 H 3.605 -0.969 -1.730 H 1.607 -0.272 -0.454 H 0.419 0.762 -2.346 H 0.337 -0.874 -3.016 H -0.161 -0.066 0.719 H -2.907 -0.570 2.677 H -5.538 -0.338 3.947[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 5.2581 1.9159 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 0.8389 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 1.2584 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 1.1308 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -0.3007 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -0.7118 -1.3766 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -0.3037 -2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.5773 -1.2774 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9632 -0.3995 0.0766 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2816 -0.7209 0.5188 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1467 -0.7924 1.6511 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3620 -1.2166 1.1642 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8802 -1.4776 2.0697 S 0 0 0 0 0 4 0 0 0 0 0 0 -5.3186 -1.2536 3.5920 N 0 0 0 0 0 2 0 0 0 0 0 0 -6.2778 -2.8469 1.9112 O 0 0 0 0 0 1 0 0 0 0 0 0 -6.8101 -0.4305 1.7280 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3290 -1.4093 -0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 -1.1201 -0.5746 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2969 -1.1191 -2.0977 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 2.8472 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 1.6110 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 2.0808 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 0.6561 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 -0.0881 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 1.4101 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 1.8061 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -0.3855 -3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -0.9693 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 -0.2720 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 0.7617 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.8738 -3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -0.0663 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 -0.5704 2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -0.3377 3.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 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 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 32 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 14 34 1 0 17 18 1 0 18 19 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.258059 1.915891 0.435694 0 M V30 2 C 4.181873 0.838891 0.438711 0 M V30 3 O 3.023939 1.258414 -0.251831 0 M V30 4 C 3.137992 1.130838 -1.658223 0 M V30 5 C 2.804795 -0.300697 -2.052141 0 M V30 6 N 1.582404 -0.711783 -1.376579 0 M V30 7 C 0.381795 -0.303685 -2.087732 0 M V30 8 C -0.842736 -0.577303 -1.277441 0 VAL=3 M V30 9 C -0.963185 -0.399484 0.076572 0 VAL=3 M V30 10 C -2.281631 -0.720918 0.518838 0 VAL=3 M V30 11 C -3.146680 -0.792387 1.651066 0 VAL=3 M V30 12 C -4.361964 -1.216580 1.164170 0 VAL=3 M V30 13 S -5.880249 -1.477638 2.069689 0 VAL=4 M V30 14 N -5.318578 -1.253638 3.591981 0 VAL=2 M V30 15 O -6.277814 -2.846926 1.911158 0 VAL=1 M V30 16 O -6.810064 -0.430483 1.728020 0 VAL=1 M V30 17 O -4.329047 -1.409302 -0.173833 0 M V30 18 C -3.089835 -1.120133 -0.574578 0 VAL=3 M V30 19 S -2.296854 -1.119137 -2.097718 0 M V30 20 H 4.842937 2.847238 0.818384 0 M V30 21 H 6.092571 1.611042 1.064583 0 M V30 22 H 5.620784 2.080846 -0.577658 0 M V30 23 H 3.862497 0.656096 1.467278 0 M V30 24 H 4.599611 -0.088108 0.034171 0 M V30 25 H 4.121738 1.410132 -2.044303 0 M V30 26 H 2.385536 1.806103 -2.073003 0 M V30 27 H 2.672893 -0.385523 -3.128566 0 M V30 28 H 3.604951 -0.969265 -1.730169 0 M V30 29 H 1.606634 -0.272008 -0.453615 0 M V30 30 H 0.418776 0.761678 -2.345852 0 M V30 31 H 0.337453 -0.873840 -3.016101 0 M V30 32 H -0.160973 -0.066293 0.718630 0 M V30 33 H -2.907289 -0.570416 2.676875 0 M V30 34 H -5.538484 -0.337739 3.947349 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 25 M V30 11 1 4 26 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 5 28 M V30 15 1 6 7 M V30 16 1 6 29 M V30 17 1 7 8 M V30 18 1 7 30 M V30 19 1 7 31 M V30 20 1 8 9 M V30 21 1 8 19 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 10 11 M V30 25 1 10 18 M V30 26 1 11 12 M V30 27 1 11 33 M V30 28 1 12 13 M V30 29 1 12 17 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 13 16 M V30 33 1 14 34 M V30 34 1 17 18 M V30 35 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

298f8cf06f8068eeed849407ad43b0eddfdf054fed3cbe4d08ec2a1f1f27ff97

O.[H].[H].[H].[H]C1C(CN([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])SC2OC(S(N)O)C([H])C21

[XYZ] 34 H15 C11 S2 N2 O4 C 5.600 1.989 0.227 C 4.501 0.942 0.501 O 3.277 1.328 -0.098 C 3.238 1.081 -1.535 C 2.791 -0.360 -1.708 N 1.466 -0.380 -1.019 C 0.367 -0.491 -2.193 C -0.973 -0.520 -1.489 C -1.077 -0.456 -0.119 C -2.351 -0.820 0.353 C -3.151 -0.824 1.528 C -4.403 -1.260 1.284 S -5.474 -1.854 2.229 N -5.265 -1.258 3.724 O -6.260 -3.040 1.967 O -7.613 0.490 1.484 O -4.496 -1.476 -0.253 C -3.257 -1.197 -0.704 S -2.468 -1.095 -2.249 H 5.308 2.885 0.832 H 6.657 1.631 0.578 H 5.695 2.231 -0.859 H 4.295 0.837 1.560 H 4.851 0.018 0.081 H 4.187 1.274 -2.045 H 2.456 1.762 -1.877 H 2.860 -0.629 -2.770 H 3.481 -1.036 -1.134 H 1.310 0.541 -0.339 H 0.315 0.466 -2.966 H 0.573 -1.576 -2.843 H -0.310 -0.207 0.572 H -2.876 -0.652 2.545 H -5.223 -0.445 4.620[\XYZ]

[V2000] ChemNLP 3D 34 31 0 0 0 0 0 0 0 0999 V2000 5.5999 1.9889 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5012 0.9424 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 1.3278 -0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 1.0807 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 -0.3604 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -0.3796 -1.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -0.4915 -2.1929 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.9730 -0.5200 -1.4895 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0766 -0.4562 -0.1190 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3509 -0.8201 0.3530 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1509 -0.8238 1.5282 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4034 -1.2599 1.2844 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4743 -1.8541 2.2286 S 0 0 0 0 0 3 0 0 0 0 0 0 -5.2646 -1.2584 3.7241 N 0 0 0 0 0 1 0 0 0 0 0 0 -6.2597 -3.0404 1.9669 O 0 0 0 0 0 1 0 0 0 0 0 0 -7.6126 0.4900 1.4844 O 0 0 0 0 0 15 0 0 0 0 0 0 -4.4955 -1.4762 -0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 -1.1967 -0.7038 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4681 -1.0947 -2.2492 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 2.8850 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6573 1.6315 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6954 2.2307 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 0.8369 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 0.0180 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 1.2737 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 1.7616 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -0.6287 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -1.0363 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 0.5414 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 0.4657 -2.9660 H 0 0 0 0 0 15 0 0 0 0 0 0 0.5731 -1.5755 -2.8432 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.3105 -0.2068 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -0.6521 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2226 -0.4449 4.6198 H 0 0 0 0 0 15 0 0 0 0 0 0 1 2 1 0 1 20 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 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 32 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 17 18 1 0 18 19 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 34 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.599863 1.988910 0.227209 0 M V30 2 C 4.501229 0.942426 0.500533 0 M V30 3 O 3.276761 1.327774 -0.098007 0 M V30 4 C 3.237527 1.080663 -1.535055 0 M V30 5 C 2.790558 -0.360423 -1.708359 0 M V30 6 N 1.465907 -0.379647 -1.019065 0 M V30 7 C 0.367449 -0.491461 -2.192942 0 VAL=2 M V30 8 C -0.973004 -0.520026 -1.489460 0 VAL=3 M V30 9 C -1.076622 -0.456156 -0.118952 0 VAL=3 M V30 10 C -2.350905 -0.820061 0.353003 0 VAL=3 M V30 11 C -3.150924 -0.823789 1.528189 0 VAL=3 M V30 12 C -4.403407 -1.259894 1.284427 0 VAL=3 M V30 13 S -5.474257 -1.854130 2.228640 0 VAL=3 M V30 14 N -5.264622 -1.258390 3.724099 0 VAL=1 M V30 15 O -6.259699 -3.040441 1.966855 0 VAL=1 M V30 16 O -7.612569 0.489953 1.484380 0 VAL=-1 M V30 17 O -4.495519 -1.476159 -0.252940 0 M V30 18 C -3.256793 -1.196665 -0.703756 0 VAL=3 M V30 19 S -2.468096 -1.094658 -2.249233 0 M V30 20 H 5.308291 2.884961 0.831885 0 M V30 21 H 6.657297 1.631496 0.578231 0 M V30 22 H 5.695434 2.230668 -0.858749 0 M V30 23 H 4.294923 0.836882 1.560048 0 M V30 24 H 4.851442 0.018017 0.081063 0 M V30 25 H 4.187433 1.273721 -2.044519 0 M V30 26 H 2.455614 1.761641 -1.877158 0 M V30 27 H 2.860415 -0.628747 -2.770066 0 M V30 28 H 3.480551 -1.036256 -1.134396 0 M V30 29 H 1.309810 0.541421 -0.338862 0 M V30 30 H 0.315398 0.465731 -2.966029 0 VAL=-1 M V30 31 H 0.573122 -1.575513 -2.843208 0 VAL=-1 M V30 32 H -0.310465 -0.206773 0.571976 0 M V30 33 H -2.876108 -0.652070 2.544781 0 M V30 34 H -5.222587 -0.444943 4.619768 0 VAL=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 25 M V30 11 1 4 26 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 5 28 M V30 15 1 6 7 M V30 16 1 6 29 M V30 17 1 7 8 M V30 18 1 8 9 M V30 19 1 8 19 M V30 20 1 9 10 M V30 21 1 9 32 M V30 22 1 10 11 M V30 23 1 10 18 M V30 24 1 11 12 M V30 25 1 11 33 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 17 18 M V30 31 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

a98fd943aa67952955113d6680eefbaa65947f33f907a346e8c8180faf2e9550

O.[H]NS(O)C1OC2SC(C([H])([H])N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])C([H])C2C1[H]

[XYZ] 34 H15 C11 S2 N2 O4 C 5.362 1.944 0.328 C 4.362 0.770 0.297 O 3.074 1.206 -0.182 C 3.005 1.209 -1.625 C 2.755 -0.212 -2.118 N 1.592 -0.736 -1.403 C 0.368 -0.212 -2.007 C -0.819 -0.597 -1.201 C -0.960 -0.383 0.150 C -2.279 -0.692 0.582 C -3.192 -0.770 1.690 C -4.208 -1.164 0.982 S -5.924 -1.230 1.960 N -5.226 -1.157 3.956 O -6.546 -3.552 1.772 O -6.948 -0.317 1.644 O -4.280 -1.419 -0.157 C -3.045 -1.141 -0.539 S -2.244 -1.200 -2.029 H 4.913 2.784 0.879 H 6.278 1.617 0.814 H 5.552 2.271 -0.726 H 4.184 0.350 1.331 H 4.789 -0.039 -0.323 H 3.896 1.607 -2.152 H 2.081 1.834 -1.837 H 2.553 -0.194 -3.195 H 3.611 -0.849 -1.921 H 1.641 -0.457 -0.403 H 0.339 0.895 -2.051 H 0.288 -0.625 -3.032 H -0.170 -0.043 0.785 H -3.059 -0.594 2.742 H -5.383 -0.413 4.393[\XYZ]

[V2000] ChemNLP 3D 34 34 0 0 0 0 0 0 0 0999 V2000 5.3622 1.9445 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 0.7699 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 1.2064 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 1.2087 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -0.2118 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -0.7364 -1.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -0.2121 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 -0.5967 -1.2005 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9603 -0.3832 0.1502 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2792 -0.6922 0.5819 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1917 -0.7699 1.6902 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2084 -1.1639 0.9820 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9243 -1.2299 1.9597 S 0 0 0 0 0 3 0 0 0 0 0 0 -5.2257 -1.1574 3.9558 N 0 0 0 0 0 2 0 0 0 0 0 0 -6.5458 -3.5524 1.7718 O 0 0 0 0 0 15 0 0 0 0 0 0 -6.9483 -0.3168 1.6439 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2797 -1.4193 -0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -1.1406 -0.5395 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2443 -1.2004 -2.0294 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 2.7836 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 1.6171 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 2.2707 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 0.3495 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -0.0389 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 1.6074 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 1.8343 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -0.1936 -3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 -0.8490 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -0.4571 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 0.8945 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 -0.6246 -3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1703 -0.0433 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 -0.5940 2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3833 -0.4126 4.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 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 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 27 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 32 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 16 1 0 14 34 1 0 17 18 1 0 18 19 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 34 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.362204 1.944458 0.328095 0 M V30 2 C 4.361986 0.769889 0.296928 0 M V30 3 O 3.073954 1.206352 -0.182099 0 M V30 4 C 3.004923 1.208699 -1.625207 0 M V30 5 C 2.755177 -0.211762 -2.118170 0 M V30 6 N 1.592119 -0.736373 -1.402812 0 M V30 7 C 0.368288 -0.212105 -2.006574 0 M V30 8 C -0.819222 -0.596724 -1.200542 0 VAL=3 M V30 9 C -0.960314 -0.383212 0.150237 0 VAL=3 M V30 10 C -2.279215 -0.692158 0.581927 0 VAL=3 M V30 11 C -3.191734 -0.769903 1.690173 0 VAL=3 M V30 12 C -4.208363 -1.163931 0.982048 0 VAL=3 M V30 13 S -5.924265 -1.229897 1.959686 0 VAL=3 M V30 14 N -5.225720 -1.157411 3.955789 0 VAL=2 M V30 15 O -6.545840 -3.552449 1.771765 0 VAL=-1 M V30 16 O -6.948260 -0.316773 1.643911 0 VAL=1 M V30 17 O -4.279659 -1.419262 -0.156868 0 M V30 18 C -3.044981 -1.140638 -0.539480 0 VAL=3 M V30 19 S -2.244313 -1.200411 -2.029432 0 M V30 20 H 4.913249 2.783583 0.879227 0 M V30 21 H 6.277682 1.617068 0.813541 0 M V30 22 H 5.551811 2.270671 -0.726299 0 M V30 23 H 4.184453 0.349540 1.330595 0 M V30 24 H 4.789153 -0.038885 -0.322684 0 M V30 25 H 3.896048 1.607433 -2.151559 0 M V30 26 H 2.081480 1.834261 -1.837016 0 M V30 27 H 2.552858 -0.193556 -3.194998 0 M V30 28 H 3.610867 -0.848970 -1.921012 0 M V30 29 H 1.641076 -0.457074 -0.403470 0 M V30 30 H 0.338811 0.894548 -2.051497 0 M V30 31 H 0.288062 -0.624566 -3.031961 0 M V30 32 H -0.170289 -0.043289 0.785222 0 M V30 33 H -3.059178 -0.593985 2.742369 0 M V30 34 H -5.383286 -0.412623 4.393193 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 25 M V30 11 1 4 26 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 5 28 M V30 15 1 6 7 M V30 16 1 6 29 M V30 17 1 7 8 M V30 18 1 7 30 M V30 19 1 7 31 M V30 20 1 8 9 M V30 21 1 8 19 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 10 11 M V30 25 1 10 18 M V30 26 1 11 12 M V30 27 1 11 33 M V30 28 1 12 13 M V30 29 1 12 17 M V30 30 1 13 14 M V30 31 1 13 16 M V30 32 1 14 34 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

6604b354d32f02a2053bcfaf1f237b3d12bf9cd248e2308abfa56d8523d40b0f

[H]C1C([H])C(C2NN3C(NC([H])N(C([H])([H])[H])C3S)N2[H])C([H])C([H])C1Br

[XYZ] 27 H9 C11 S1 Br1 N5 C -5.030 -0.054 0.154 N -3.628 -0.459 0.078 C -3.291 -1.758 0.038 N -2.061 -2.203 -0.030 C -1.129 -1.250 -0.059 N 0.203 -1.350 -0.126 C 0.710 -0.067 -0.128 C 2.106 0.279 -0.190 C 3.111 -0.698 -0.258 C 4.439 -0.325 -0.317 C 4.783 1.024 -0.309 Br 6.607 1.527 -0.389 C 3.797 2.003 -0.242 C 2.468 1.636 -0.183 N -0.278 0.798 -0.064 N -1.405 0.061 -0.021 C -2.694 0.588 0.051 S -3.055 2.165 0.097 H -5.176 0.537 1.059 H -5.667 -0.936 0.169 H -5.262 0.569 -0.711 H -4.097 -2.482 0.064 H 0.721 -2.215 -0.168 H 2.848 -1.750 -0.265 H 5.213 -1.081 -0.369 H 4.073 3.050 -0.236 H 1.692 2.391 -0.131[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -5.0303 -0.0539 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6277 -0.4590 0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -1.7579 0.0379 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0613 -2.2030 -0.0304 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1286 -1.2503 -0.0590 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2031 -1.3503 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.0667 -0.1280 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1060 0.2792 -0.1904 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1105 -0.6977 -0.2580 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4392 -0.3252 -0.3166 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7834 1.0235 -0.3087 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6075 1.5265 -0.3894 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 2.0031 -0.2420 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4680 1.6362 -0.1832 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2782 0.7976 -0.0637 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4053 0.0614 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 0.5875 0.0508 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0552 2.1652 0.0966 S 0 0 0 0 0 1 0 0 0 0 0 0 -5.1757 0.5371 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 -0.9356 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2621 0.5693 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 -2.4822 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -2.2151 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 -1.7503 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 -1.0805 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 3.0498 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 2.3912 -0.1310 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 1 21 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 22 1 0 4 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 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 13 1 0 13 14 1 0 13 26 1 0 14 27 1 0 15 16 1 0 16 17 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.030292 -0.053854 0.153695 0 M V30 2 N -3.627744 -0.459046 0.077840 0 M V30 3 C -3.290724 -1.757895 0.037947 0 VAL=3 M V30 4 N -2.061258 -2.202973 -0.030399 0 VAL=2 M V30 5 C -1.128636 -1.250335 -0.058972 0 VAL=3 M V30 6 N 0.203051 -1.350294 -0.126224 0 M V30 7 C 0.710455 -0.066716 -0.127990 0 VAL=3 M V30 8 C 2.106008 0.279182 -0.190403 0 VAL=3 M V30 9 C 3.110526 -0.697695 -0.257999 0 VAL=3 M V30 10 C 4.439175 -0.325182 -0.316648 0 VAL=3 M V30 11 C 4.783430 1.023537 -0.308699 0 VAL=3 M V30 12 Br 6.607487 1.526519 -0.389365 0 M V30 13 C 3.797107 2.003128 -0.241957 0 VAL=3 M V30 14 C 2.467967 1.636227 -0.183184 0 VAL=3 M V30 15 N -0.278165 0.797555 -0.063723 0 VAL=2 M V30 16 N -1.405292 0.061423 -0.021494 0 M V30 17 C -2.693625 0.587523 0.050837 0 VAL=3 M V30 18 S -3.055195 2.165203 0.096640 0 VAL=1 M V30 19 H -5.175726 0.537145 1.059101 0 M V30 20 H -5.666547 -0.935628 0.168719 0 M V30 21 H -5.262147 0.569344 -0.711210 0 M V30 22 H -4.097376 -2.482244 0.064455 0 M V30 23 H 0.720641 -2.215080 -0.167501 0 M V30 24 H 2.848402 -1.750280 -0.264560 0 M V30 25 H 5.212948 -1.080539 -0.368789 0 M V30 26 H 4.073396 3.049782 -0.236230 0 M V30 27 H 1.692137 2.391196 -0.130966 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 1 21 M V30 5 1 2 3 M V30 6 1 2 17 M V30 7 1 3 4 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 16 M V30 12 1 6 7 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 7 15 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 24 M V30 20 1 10 11 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 13 14 M V30 25 1 13 26 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

14fb49e287b9a08a622201ef6b08cc0d3e399186dc3f67aa6701cbed0f6b7f13

[H]C1C([H])C(C2NN3C(NC([H])N(C([H])([H])[H])C3S)N2[H])C([H])C([H])C1Br

[XYZ] 27 H9 C11 S1 Br1 N5 C -4.940 0.107 -0.493 N -3.561 -0.391 -0.119 C -3.281 -1.740 0.038 N -2.075 -2.201 0.294 C -1.143 -1.312 0.216 N 0.146 -1.519 0.020 C 0.730 -0.324 0.060 C 2.094 0.003 -0.249 C 3.146 -0.845 -0.609 C 4.413 -0.264 -0.695 C 4.634 1.098 -0.496 Br 6.519 1.612 -0.280 C 3.579 1.990 -0.539 C 2.315 1.361 -0.509 N -0.114 0.637 0.145 N -1.311 0.040 0.291 C -2.562 0.662 0.164 S -2.827 2.316 0.227 H -5.320 0.649 0.318 H -5.631 -0.803 -0.507 H -4.986 0.762 -1.377 H -4.153 -2.390 -0.065 H 0.626 -2.418 0.127 H 3.050 -1.924 -0.705 H 5.195 -0.910 -1.084 H 3.776 3.028 -0.701 H 1.428 2.033 -0.580[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.9398 0.1072 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -0.3910 -0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 -1.7401 0.0385 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0747 -2.2005 0.2945 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1431 -1.3120 0.2161 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1462 -1.5191 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -0.3239 0.0597 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0937 0.0028 -0.2486 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1457 -0.8453 -0.6094 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4130 -0.2640 -0.6949 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6345 1.0978 -0.4960 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5187 1.6123 -0.2801 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 1.9904 -0.5387 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3151 1.3609 -0.5086 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1145 0.6374 0.1452 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3105 0.0402 0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 0.6624 0.1640 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8270 2.3159 0.2266 S 0 0 0 0 0 1 0 0 0 0 0 0 -5.3199 0.6490 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6311 -0.8032 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 0.7619 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 -2.3898 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -2.4181 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -1.9243 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 -0.9102 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 3.0278 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 2.0334 -0.5795 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 1 21 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 22 1 0 4 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 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 13 1 0 13 14 1 0 13 26 1 0 14 27 1 0 15 16 1 0 16 17 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.939792 0.107213 -0.493009 0 M V30 2 N -3.560740 -0.390974 -0.118818 0 M V30 3 C -3.281217 -1.740144 0.038466 0 VAL=3 M V30 4 N -2.074745 -2.200527 0.294463 0 VAL=2 M V30 5 C -1.143089 -1.312000 0.216097 0 VAL=3 M V30 6 N 0.146212 -1.519054 0.020482 0 M V30 7 C 0.730411 -0.323919 0.059718 0 VAL=3 M V30 8 C 2.093730 0.002780 -0.248610 0 VAL=3 M V30 9 C 3.145671 -0.845299 -0.609376 0 VAL=3 M V30 10 C 4.412961 -0.264006 -0.694936 0 VAL=3 M V30 11 C 4.634482 1.097827 -0.496031 0 VAL=3 M V30 12 Br 6.518729 1.612257 -0.280096 0 M V30 13 C 3.578849 1.990449 -0.538662 0 VAL=3 M V30 14 C 2.315082 1.360859 -0.508617 0 VAL=3 M V30 15 N -0.114483 0.637423 0.145218 0 VAL=2 M V30 16 N -1.310514 0.040161 0.290650 0 M V30 17 C -2.561766 0.662426 0.164003 0 VAL=3 M V30 18 S -2.826958 2.315871 0.226576 0 VAL=1 M V30 19 H -5.319946 0.649002 0.317618 0 M V30 20 H -5.631082 -0.803180 -0.506595 0 M V30 21 H -4.985599 0.761875 -1.377112 0 M V30 22 H -4.153353 -2.389766 -0.064806 0 M V30 23 H 0.625837 -2.418076 0.127085 0 M V30 24 H 3.049695 -1.924290 -0.704745 0 M V30 25 H 5.194960 -0.910195 -1.084221 0 M V30 26 H 3.776243 3.027824 -0.700956 0 M V30 27 H 1.427668 2.033430 -0.579545 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 1 21 M V30 5 1 2 3 M V30 6 1 2 17 M V30 7 1 3 4 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 16 M V30 12 1 6 7 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 7 15 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 24 M V30 20 1 10 11 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 13 14 M V30 25 1 13 26 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

c8f8ea221b11da20af9571c4b639c9a5c923ffc533c2eeccaaa7af4b0f54237e

[H]C1C([H])C(C2NN3C(NC([H])N(C([H])([H])[H])C3S)N2[H])C([H])C([H])C1Br

[XYZ] 27 H9 C11 S1 Br1 N5 C -4.924 0.100 0.159 N -3.575 -0.377 0.133 C -3.237 -1.671 0.189 N -2.063 -2.217 0.352 C -1.148 -1.283 0.163 N 0.188 -1.432 0.274 C 0.722 -0.340 -0.359 C 2.162 0.053 -0.613 C 3.224 -0.862 -0.666 C 4.459 -0.215 -0.683 C 4.588 1.168 -0.516 Br 6.444 1.583 -0.195 C 3.586 2.017 -0.355 C 2.352 1.387 -0.357 N -0.215 0.579 -0.622 N -1.424 0.007 -0.219 C -2.624 0.644 0.032 S -2.640 2.292 0.186 H -5.642 -0.613 0.723 H -5.246 -0.056 -0.867 H -4.958 1.065 0.558 H -4.063 -2.389 0.157 H 0.620 -2.315 0.411 H 3.136 -1.959 -0.683 H 5.381 -0.680 -1.096 H 3.674 3.078 -0.078 H 1.458 1.988 -0.498[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.9237 0.0995 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -0.3767 0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -1.6712 0.1891 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0634 -2.2173 0.3520 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1485 -1.2829 0.1627 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1879 -1.4320 0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 -0.3399 -0.3595 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1620 0.0533 -0.6133 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2239 -0.8624 -0.6660 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4593 -0.2149 -0.6827 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5878 1.1680 -0.5161 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4438 1.5828 -0.1947 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 2.0167 -0.3552 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3519 1.3866 -0.3565 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2149 0.5787 -0.6224 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4240 0.0067 -0.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 0.6439 0.0323 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6404 2.2922 0.1861 S 0 0 0 0 0 1 0 0 0 0 0 0 -5.6419 -0.6132 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 -0.0556 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 1.0655 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 -2.3893 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -2.3150 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -1.9586 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 -0.6803 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 3.0779 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 1.9881 -0.4976 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 1 21 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 22 1 0 4 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 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 13 1 0 13 14 1 0 13 26 1 0 14 27 1 0 15 16 1 0 16 17 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.923721 0.099516 0.159282 0 M V30 2 N -3.575178 -0.376717 0.132513 0 M V30 3 C -3.237237 -1.671167 0.189129 0 VAL=3 M V30 4 N -2.063437 -2.217324 0.351966 0 VAL=2 M V30 5 C -1.148483 -1.282942 0.162666 0 VAL=3 M V30 6 N 0.187855 -1.431992 0.273963 0 M V30 7 C 0.722152 -0.339945 -0.359471 0 VAL=3 M V30 8 C 2.161975 0.053258 -0.613256 0 VAL=3 M V30 9 C 3.223859 -0.862439 -0.665999 0 VAL=3 M V30 10 C 4.459278 -0.214917 -0.682657 0 VAL=3 M V30 11 C 4.587796 1.167964 -0.516113 0 VAL=3 M V30 12 Br 6.443776 1.582814 -0.194679 0 M V30 13 C 3.585669 2.016660 -0.355216 0 VAL=3 M V30 14 C 2.351864 1.386581 -0.356550 0 VAL=3 M V30 15 N -0.214901 0.578720 -0.622388 0 VAL=2 M V30 16 N -1.423959 0.006695 -0.218991 0 M V30 17 C -2.624233 0.643894 0.032254 0 VAL=3 M V30 18 S -2.640412 2.292167 0.186084 0 VAL=1 M V30 19 H -5.641855 -0.613175 0.722787 0 M V30 20 H -5.245833 -0.055640 -0.867227 0 M V30 21 H -4.958026 1.065473 0.558070 0 M V30 22 H -4.062515 -2.389294 0.157016 0 M V30 23 H 0.619948 -2.314962 0.411013 0 M V30 24 H 3.135695 -1.958576 -0.683373 0 M V30 25 H 5.380607 -0.680288 -1.095601 0 M V30 26 H 3.674301 3.077932 -0.077970 0 M V30 27 H 1.457642 1.988062 -0.497650 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 1 21 M V30 5 1 2 3 M V30 6 1 2 17 M V30 7 1 3 4 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 16 M V30 12 1 6 7 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 7 15 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 24 M V30 20 1 10 11 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 13 14 M V30 25 1 13 26 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

f3b545e1a3fdc8555dd1961d1f907fdd1b2ad896c487e91c94d6287de4d95e08

[H]C1C([H])C(C2NN3C(NC([H])N(C([H])([H])[H])C3S)N2[H])C([H])C([H])C1Br

[XYZ] 27 H9 C11 S1 Br1 N5 C -4.969 -0.461 0.176 N -3.530 -0.687 0.188 C -3.015 -1.934 0.162 N -1.735 -2.038 -0.088 C -1.002 -0.969 -0.218 N 0.317 -0.911 -0.410 C 0.606 0.447 -0.382 C 2.034 0.697 -0.736 C 2.856 -0.327 -0.128 C 4.237 -0.137 -0.017 C 4.818 1.068 -0.591 Br 6.682 1.249 -0.137 C 3.965 2.069 -1.161 C 2.562 1.879 -1.201 N -0.441 1.128 0.016 N -1.436 0.193 0.266 C -2.786 0.504 0.261 S -3.414 1.949 0.364 H -5.345 -0.087 1.097 H -5.444 -1.404 0.029 H -5.149 0.353 -0.570 H -3.599 -2.820 0.276 H 0.792 -1.616 -0.937 H 2.328 -1.081 0.477 H 4.881 -0.973 0.264 H 4.292 3.013 -1.390 H 1.917 2.553 -1.696[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.9694 -0.4605 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 -0.6874 0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 -1.9337 0.1616 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7346 -2.0380 -0.0884 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.0022 -0.9695 -0.2180 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3175 -0.9107 -0.4098 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 0.4473 -0.3825 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0339 0.6972 -0.7357 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8560 -0.3267 -0.1279 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2369 -0.1368 -0.0170 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8179 1.0684 -0.5907 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6816 1.2488 -0.1372 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 2.0687 -1.1614 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5623 1.8790 -1.2009 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4405 1.1278 0.0156 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4358 0.1930 0.2658 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 0.5037 0.2609 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4138 1.9493 0.3637 S 0 0 0 0 0 1 0 0 0 0 0 0 -5.3452 -0.0865 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4437 -1.4040 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 0.3526 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -2.8197 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 -1.6164 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 -1.0806 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 -0.9732 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 3.0128 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 2.5534 -1.6957 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 1 21 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 22 1 0 4 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 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 13 1 0 13 14 1 0 13 26 1 0 14 27 1 0 15 16 1 0 16 17 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.969425 -0.460527 0.176306 0 M V30 2 N -3.529913 -0.687446 0.188132 0 M V30 3 C -3.015129 -1.933688 0.161634 0 VAL=3 M V30 4 N -1.734607 -2.037956 -0.088423 0 VAL=2 M V30 5 C -1.002235 -0.969486 -0.217972 0 VAL=3 M V30 6 N 0.317499 -0.910704 -0.409848 0 M V30 7 C 0.605536 0.447277 -0.382472 0 VAL=3 M V30 8 C 2.033852 0.697221 -0.735676 0 VAL=3 M V30 9 C 2.855975 -0.326696 -0.127943 0 VAL=3 M V30 10 C 4.236943 -0.136833 -0.017043 0 VAL=3 M V30 11 C 4.817869 1.068382 -0.590747 0 VAL=3 M V30 12 Br 6.681621 1.248794 -0.137184 0 M V30 13 C 3.965134 2.068672 -1.161433 0 VAL=3 M V30 14 C 2.562269 1.878999 -1.200867 0 VAL=3 M V30 15 N -0.440549 1.127836 0.015649 0 VAL=2 M V30 16 N -1.435836 0.192965 0.265800 0 M V30 17 C -2.786096 0.503654 0.260882 0 VAL=3 M V30 18 S -3.413810 1.949252 0.363662 0 VAL=1 M V30 19 H -5.345229 -0.086549 1.096673 0 M V30 20 H -5.443724 -1.404034 0.028871 0 M V30 21 H -5.149220 0.352639 -0.569685 0 M V30 22 H -3.598695 -2.819658 0.275593 0 M V30 23 H 0.791949 -1.616424 -0.937344 0 M V30 24 H 2.327853 -1.080646 0.476554 0 M V30 25 H 4.880699 -0.973151 0.264477 0 M V30 26 H 4.291943 3.012774 -1.390180 0 M V30 27 H 1.916557 2.553380 -1.695691 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 1 21 M V30 5 1 2 3 M V30 6 1 2 17 M V30 7 1 3 4 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 16 M V30 12 1 6 7 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 7 15 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 24 M V30 20 1 10 11 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 13 14 M V30 25 1 13 26 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

551c86ae544daa6383d8181fd80247f432bab1df3ca642550e28e0851ad8b4eb

[H]C1C([H])C(C2NN3C(NC([H])N(C([H])([H])[H])C3S)N2[H])C([H])C([H])C1Br

[XYZ] 27 H9 C11 S1 Br1 N5 C -4.984 -0.162 0.442 N -3.554 -0.474 0.226 C -3.224 -1.777 0.253 N -2.010 -2.200 0.172 C -1.138 -1.199 -0.140 N 0.203 -1.280 -0.180 C 0.719 -0.003 -0.268 C 2.088 0.311 -0.255 C 3.074 -0.705 -0.583 C 4.395 -0.361 -0.563 C 4.756 1.001 -0.349 Br 6.610 1.506 -0.308 C 3.756 1.980 -0.057 C 2.444 1.655 0.022 N -0.274 0.850 -0.304 N -1.398 0.113 -0.212 C -2.700 0.639 -0.008 S -3.080 2.160 -0.056 H -5.116 0.363 1.406 H -5.553 -1.054 0.426 H -5.423 0.455 -0.335 H -4.020 -2.485 0.476 H 0.707 -2.166 -0.159 H 2.780 -1.735 -0.803 H 5.132 -1.184 -0.829 H 3.950 3.067 0.014 H 1.635 2.351 0.290[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.9843 -0.1623 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -0.4744 0.2255 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 -1.7770 0.2527 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0104 -2.1998 0.1722 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1382 -1.1995 -0.1396 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2028 -1.2798 -0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 -0.0028 -0.2681 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0878 0.3110 -0.2549 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0744 -0.7053 -0.5828 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3952 -0.3608 -0.5632 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7558 1.0008 -0.3485 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6098 1.5057 -0.3085 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 1.9805 -0.0574 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4442 1.6548 0.0224 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2742 0.8503 -0.3041 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3981 0.1132 -0.2125 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 0.6395 -0.0078 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0802 2.1605 -0.0563 S 0 0 0 0 0 1 0 0 0 0 0 0 -5.1155 0.3631 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5531 -1.0539 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 0.4546 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 -2.4846 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -2.1658 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -1.7348 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 -1.1843 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 3.0668 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 2.3505 0.2898 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 1 21 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 22 1 0 4 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 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 13 1 0 13 14 1 0 13 26 1 0 14 27 1 0 15 16 1 0 16 17 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.984275 -0.162312 0.441946 0 M V30 2 N -3.553797 -0.474411 0.225500 0 M V30 3 C -3.223803 -1.776970 0.252700 0 VAL=3 M V30 4 N -2.010391 -2.199782 0.172190 0 VAL=2 M V30 5 C -1.138215 -1.199485 -0.139554 0 VAL=3 M V30 6 N 0.202804 -1.279805 -0.180484 0 M V30 7 C 0.719060 -0.002814 -0.268141 0 VAL=3 M V30 8 C 2.087828 0.310978 -0.254920 0 VAL=3 M V30 9 C 3.074397 -0.705302 -0.582813 0 VAL=3 M V30 10 C 4.395155 -0.360850 -0.563158 0 VAL=3 M V30 11 C 4.755834 1.000756 -0.348537 0 VAL=3 M V30 12 Br 6.609795 1.505707 -0.308471 0 M V30 13 C 3.756153 1.980457 -0.057423 0 VAL=3 M V30 14 C 2.444201 1.654845 0.022360 0 VAL=3 M V30 15 N -0.274193 0.850257 -0.304111 0 VAL=2 M V30 16 N -1.398071 0.113173 -0.212488 0 M V30 17 C -2.700482 0.639476 -0.007774 0 VAL=3 M V30 18 S -3.080196 2.160478 -0.056307 0 VAL=1 M V30 19 H -5.115545 0.363106 1.405901 0 M V30 20 H -5.553110 -1.053888 0.425757 0 M V30 21 H -5.423464 0.454635 -0.335299 0 M V30 22 H -4.019960 -2.484588 0.476305 0 M V30 23 H 0.706775 -2.165823 -0.158654 0 M V30 24 H 2.779552 -1.734780 -0.803355 0 M V30 25 H 5.131732 -1.184271 -0.828911 0 M V30 26 H 3.949650 3.066767 0.013836 0 M V30 27 H 1.635086 2.350549 0.289838 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 1 21 M V30 5 1 2 3 M V30 6 1 2 17 M V30 7 1 3 4 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 16 M V30 12 1 6 7 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 7 15 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 24 M V30 20 1 10 11 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 13 14 M V30 25 1 13 26 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

bec3609daa425fe9624011b0ff538ef49922faf82edaade312aa20c2515d3f05

[H]C1C([H])C(C2NN3C(NC([H])N(C([H])([H])[H])C3S)N2[H])C([H])C([H])C1Br

[XYZ] 27 H9 C11 S1 Br1 N5 C -5.023 -0.159 0.518 N -3.633 -0.496 0.257 C -3.228 -1.795 0.075 N -2.018 -2.207 -0.109 C -1.117 -1.242 -0.236 N 0.210 -1.314 -0.388 C 0.699 -0.012 -0.400 C 2.090 0.389 -0.337 C 3.099 -0.626 -0.023 C 4.428 -0.223 -0.019 C 4.795 1.135 -0.223 Br 6.644 1.447 -0.318 C 3.803 2.097 -0.476 C 2.460 1.715 -0.538 N -0.333 0.837 -0.327 N -1.433 0.057 -0.148 C -2.759 0.568 0.125 S -3.129 2.173 0.170 H -5.017 0.568 1.359 H -5.619 -1.087 0.684 H -5.356 0.387 -0.408 H -4.011 -2.515 0.238 H 0.756 -2.185 -0.494 H 2.877 -1.702 0.106 H 5.213 -0.995 0.083 H 4.031 3.133 -0.731 H 1.731 2.508 -0.687[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -5.0230 -0.1587 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 -0.4958 0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 -1.7953 0.0745 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0180 -2.2074 -0.1086 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1165 -1.2416 -0.2364 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2105 -1.3139 -0.3885 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 -0.0121 -0.4000 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0900 0.3895 -0.3366 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0991 -0.6256 -0.0229 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4279 -0.2226 -0.0194 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7951 1.1350 -0.2226 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6436 1.4471 -0.3176 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 2.0967 -0.4761 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4602 1.7151 -0.5377 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3328 0.8371 -0.3274 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4327 0.0571 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 0.5684 0.1254 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1286 2.1725 0.1698 S 0 0 0 0 0 1 0 0 0 0 0 0 -5.0172 0.5682 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 -1.0866 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 0.3868 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0112 -2.5152 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 -2.1849 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -1.7023 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 -0.9954 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 3.1328 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 2.5079 -0.6874 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 1 21 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 22 1 0 4 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 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 13 1 0 13 14 1 0 13 26 1 0 14 27 1 0 15 16 1 0 16 17 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.023044 -0.158729 0.517526 0 M V30 2 N -3.633096 -0.495760 0.256766 0 M V30 3 C -3.227925 -1.795345 0.074531 0 VAL=3 M V30 4 N -2.018019 -2.207410 -0.108591 0 VAL=2 M V30 5 C -1.116541 -1.241610 -0.236413 0 VAL=3 M V30 6 N 0.210454 -1.313894 -0.388490 0 M V30 7 C 0.699295 -0.012114 -0.399950 0 VAL=3 M V30 8 C 2.090005 0.389454 -0.336611 0 VAL=3 M V30 9 C 3.099072 -0.625649 -0.022883 0 VAL=3 M V30 10 C 4.427856 -0.222602 -0.019373 0 VAL=3 M V30 11 C 4.795073 1.134997 -0.222630 0 VAL=3 M V30 12 Br 6.643578 1.447145 -0.317607 0 M V30 13 C 3.803314 2.096732 -0.476079 0 VAL=3 M V30 14 C 2.460197 1.715088 -0.537742 0 VAL=3 M V30 15 N -0.332811 0.837089 -0.327380 0 VAL=2 M V30 16 N -1.432735 0.057069 -0.148021 0 M V30 17 C -2.759082 0.568393 0.125365 0 VAL=3 M V30 18 S -3.128552 2.172525 0.169755 0 VAL=1 M V30 19 H -5.017239 0.568185 1.358686 0 M V30 20 H -5.618712 -1.086613 0.683781 0 M V30 21 H -5.355988 0.386810 -0.408308 0 M V30 22 H -4.011153 -2.515178 0.237744 0 M V30 23 H 0.756149 -2.184896 -0.493664 0 M V30 24 H 2.877215 -1.702274 0.105618 0 M V30 25 H 5.213493 -0.995428 0.083351 0 M V30 26 H 4.030830 3.132823 -0.731380 0 M V30 27 H 1.731044 2.507905 -0.687442 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 1 21 M V30 5 1 2 3 M V30 6 1 2 17 M V30 7 1 3 4 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 16 M V30 12 1 6 7 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 7 15 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 24 M V30 20 1 10 11 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 13 14 M V30 25 1 13 26 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

48234d099c0c73f2357d720feefc268591eeaaf3273197f5fce0f77037f4dc47

[H]C1C([H])C(C2NN3C(NC([H])N(C([H])([H])[H])C3S)N2[H])C([H])C([H])C1Br

[XYZ] 27 H9 C11 S1 Br1 N5 C -5.044 -0.031 -0.150 N -3.618 -0.463 -0.073 C -3.283 -1.757 -0.111 N -2.032 -2.185 -0.034 C -1.112 -1.209 -0.006 N 0.205 -1.321 -0.060 C 0.722 -0.033 0.008 C 2.130 0.315 -0.084 C 3.129 -0.689 -0.177 C 4.457 -0.340 -0.172 C 4.792 1.009 -0.262 Br 6.607 1.507 -0.480 C 3.817 2.013 -0.233 C 2.486 1.657 -0.149 N -0.270 0.830 0.138 N -1.373 0.093 0.112 C -2.677 0.590 0.112 S -3.143 2.111 0.165 H -5.354 0.416 0.835 H -5.663 -0.953 -0.330 H -5.092 0.671 -0.985 H -4.097 -2.493 -0.292 H 0.732 -2.157 -0.258 H 2.860 -1.728 -0.138 H 5.202 -1.135 -0.071 H 4.044 3.096 -0.247 H 1.683 2.383 -0.174[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -5.0444 -0.0311 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6179 -0.4627 -0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -1.7568 -0.1110 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0322 -2.1850 -0.0345 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1115 -1.2093 -0.0059 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2052 -1.3214 -0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.0334 0.0082 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1297 0.3146 -0.0839 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1293 -0.6888 -0.1771 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4569 -0.3404 -0.1717 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7919 1.0090 -0.2624 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6072 1.5073 -0.4796 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 2.0126 -0.2332 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4860 1.6575 -0.1493 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2695 0.8302 0.1385 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3734 0.0929 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 0.5896 0.1122 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1435 2.1111 0.1652 S 0 0 0 0 0 1 0 0 0 0 0 0 -5.3541 0.4161 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6627 -0.9528 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0923 0.6712 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0971 -2.4933 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -2.1571 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 -1.7278 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 -1.1353 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 3.0964 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 2.3833 -0.1740 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 1 21 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 22 1 0 4 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 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 13 1 0 13 14 1 0 13 26 1 0 14 27 1 0 15 16 1 0 16 17 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.044352 -0.031138 -0.149930 0 M V30 2 N -3.617922 -0.462748 -0.072823 0 M V30 3 C -3.283465 -1.756833 -0.110950 0 VAL=3 M V30 4 N -2.032154 -2.184994 -0.034475 0 VAL=2 M V30 5 C -1.111500 -1.209305 -0.005889 0 VAL=3 M V30 6 N 0.205229 -1.321362 -0.060380 0 M V30 7 C 0.722326 -0.033376 0.008206 0 VAL=3 M V30 8 C 2.129724 0.314552 -0.083945 0 VAL=3 M V30 9 C 3.129273 -0.688791 -0.177107 0 VAL=3 M V30 10 C 4.456853 -0.340406 -0.171682 0 VAL=3 M V30 11 C 4.791874 1.008957 -0.262390 0 VAL=3 M V30 12 Br 6.607160 1.507347 -0.479619 0 M V30 13 C 3.817240 2.012604 -0.233163 0 VAL=3 M V30 14 C 2.485977 1.657492 -0.149291 0 VAL=3 M V30 15 N -0.269514 0.830194 0.138455 0 VAL=2 M V30 16 N -1.373379 0.092853 0.112263 0 M V30 17 C -2.677300 0.589567 0.112164 0 VAL=3 M V30 18 S -3.143460 2.111115 0.165242 0 VAL=1 M V30 19 H -5.354147 0.416066 0.834820 0 M V30 20 H -5.662745 -0.952753 -0.330268 0 M V30 21 H -5.092323 0.671175 -0.985399 0 M V30 22 H -4.097138 -2.493283 -0.292370 0 M V30 23 H 0.731700 -2.157093 -0.258451 0 M V30 24 H 2.860318 -1.727755 -0.138152 0 M V30 25 H 5.201779 -1.135281 -0.071441 0 M V30 26 H 4.043673 3.096448 -0.246615 0 M V30 27 H 1.682625 2.383277 -0.173994 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 1 21 M V30 5 1 2 3 M V30 6 1 2 17 M V30 7 1 3 4 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 16 M V30 12 1 6 7 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 7 15 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 24 M V30 20 1 10 11 M V30 21 1 10 25 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 13 14 M V30 25 1 13 26 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 17 M V30 29 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

af8da341ec6080a5dd18ab640b347eef8c991b88180ff4c7ec933307b52d543c

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 6.460 0.190 -1.265 O 5.132 0.648 -1.111 C 4.254 -0.033 -0.320 C 4.589 -1.199 0.386 C 3.646 -1.838 1.169 C 2.359 -1.314 1.254 S 1.031 -1.943 2.163 C -0.015 -0.648 1.603 C 0.641 0.229 0.775 C 2.014 -0.143 0.549 C 2.973 0.496 -0.242 N 0.116 1.329 0.127 C -1.089 1.956 0.642 C -2.289 1.000 0.547 C -2.253 0.189 -0.763 C -3.612 -0.338 -1.254 C -4.552 0.798 -1.670 C -4.291 -1.254 -0.231 N -2.328 0.155 1.720 C -1.373 -0.731 2.145 O -1.672 -1.555 2.995 H 6.950 0.895 -1.939 H 6.996 0.178 -0.308 H 6.492 -0.812 -1.710 H 5.589 -1.611 0.324 H 3.908 -2.738 1.712 H 2.740 1.396 -0.799 H 0.815 1.997 -0.169 H -1.280 2.840 0.026 H -0.958 2.272 1.685 H -3.198 1.614 0.585 H -1.826 0.826 -1.545 H -1.575 -0.658 -0.631 H -3.399 -0.938 -2.150 H -5.456 0.386 -2.119 H -4.845 1.406 -0.813 H -4.067 1.444 -2.404 H -5.135 -1.765 -0.695 H -4.666 -0.683 0.619 H -3.590 -2.004 0.134 H -3.236 -0.040 2.116[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 6.4602 0.1901 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 0.6482 -1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -0.0328 -0.3204 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5895 -1.1992 0.3855 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6457 -1.8378 1.1693 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3588 -1.3144 1.2541 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0311 -1.9430 2.1629 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -0.6482 1.6029 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6411 0.2285 0.7745 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0144 -0.1434 0.5495 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9730 0.4963 -0.2417 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1161 1.3294 0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 1.9565 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 1.0003 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 0.1895 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 -0.3383 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 0.7984 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2912 -1.2539 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 0.1546 1.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 -0.7309 2.1455 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6716 -1.5551 2.9949 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9504 0.8954 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9955 0.1777 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -0.8121 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 -1.6107 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -2.7384 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 1.3961 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 1.9975 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 2.8400 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 2.2720 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 1.6138 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 0.8264 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 -0.6580 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 -0.9380 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4561 0.3859 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8447 1.4060 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 1.4440 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 -1.7652 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 -0.6831 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -2.0038 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.0402 2.1158 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 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 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 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.460152 0.190051 -1.264922 0 M V30 2 O 5.131643 0.648186 -1.111236 0 M V30 3 C 4.253964 -0.032752 -0.320429 0 VAL=3 M V30 4 C 4.589451 -1.199217 0.385505 0 VAL=3 M V30 5 C 3.645650 -1.837838 1.169338 0 VAL=3 M V30 6 C 2.358833 -1.314382 1.254103 0 VAL=3 M V30 7 S 1.031110 -1.943032 2.162875 0 M V30 8 C -0.015384 -0.648167 1.602896 0 VAL=3 M V30 9 C 0.641064 0.228531 0.774511 0 VAL=3 M V30 10 C 2.014374 -0.143365 0.549480 0 VAL=3 M V30 11 C 2.973002 0.496268 -0.241663 0 VAL=3 M V30 12 N 0.116055 1.329436 0.126803 0 M V30 13 C -1.089158 1.956472 0.641588 0 M V30 14 C -2.288901 1.000273 0.547088 0 M V30 15 C -2.252656 0.189479 -0.763354 0 M V30 16 C -3.612066 -0.338264 -1.253631 0 M V30 17 C -4.551728 0.798408 -1.670493 0 M V30 18 C -4.291161 -1.253899 -0.231274 0 M V30 19 N -2.328197 0.154570 1.720028 0 M V30 20 C -1.373143 -0.730885 2.145456 0 VAL=3 M V30 21 O -1.671649 -1.555143 2.994883 0 VAL=1 M V30 22 H 6.950382 0.895385 -1.938768 0 M V30 23 H 6.995502 0.177726 -0.307580 0 M V30 24 H 6.491844 -0.812068 -1.709867 0 M V30 25 H 5.588751 -1.610722 0.323603 0 M V30 26 H 3.908446 -2.738403 1.711956 0 M V30 27 H 2.739882 1.396088 -0.798885 0 M V30 28 H 0.815485 1.997499 -0.169080 0 M V30 29 H -1.280328 2.839967 0.025887 0 M V30 30 H -0.958091 2.271997 1.685485 0 M V30 31 H -3.198433 1.613781 0.584932 0 M V30 32 H -1.825868 0.826449 -1.544787 0 M V30 33 H -1.574566 -0.657978 -0.630840 0 M V30 34 H -3.399188 -0.937951 -2.150205 0 M V30 35 H -5.456074 0.385859 -2.118512 0 M V30 36 H -4.844727 1.405977 -0.812999 0 M V30 37 H -4.066566 1.443955 -2.403586 0 M V30 38 H -5.135444 -1.765196 -0.694886 0 M V30 39 H -4.666287 -0.683103 0.618831 0 M V30 40 H -3.589956 -2.003764 0.134482 0 M V30 41 H -3.236022 -0.040226 2.115783 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 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 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 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

34c83f0ed2c67b4aef223c349868ee0c24d4be2a629f61e24b061a329cded165

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 6.592 0.778 -0.987 O 5.220 0.855 -0.834 C 4.319 0.001 -0.293 C 4.665 -1.255 0.263 C 3.691 -2.037 0.900 C 2.318 -1.582 1.021 S 1.033 -2.239 1.919 C -0.008 -0.789 1.618 C 0.582 0.007 0.674 C 2.019 -0.359 0.401 C 2.987 0.531 -0.166 N 0.196 1.254 0.133 C -1.050 2.043 0.419 C -2.212 0.984 0.431 C -2.288 -0.154 -0.625 C -3.833 -0.508 -0.970 C -4.289 0.467 -2.084 C -4.896 -0.614 0.254 N -2.252 0.304 1.729 C -1.311 -0.589 2.270 O -1.756 -1.054 3.301 H 6.904 1.722 -1.513 H 7.153 0.753 -0.040 H 7.016 -0.009 -1.494 H 5.722 -1.539 0.289 H 4.107 -2.894 1.431 H 2.708 1.550 -0.451 H 0.741 1.575 -0.661 H -1.156 2.907 -0.268 H -0.885 2.430 1.437 H -3.044 1.536 0.354 H -1.784 0.004 -1.557 H -1.780 -1.026 -0.217 H -3.659 -1.466 -1.420 H -5.368 0.401 -2.156 H -3.948 1.549 -1.984 H -3.873 0.138 -2.969 H -5.813 -0.970 -0.223 H -5.205 0.446 0.513 H -4.747 -1.203 1.133 H -3.044 0.449 2.349[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 6.5917 0.7780 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 0.8548 -0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 0.0009 -0.2930 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6646 -1.2553 0.2630 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6909 -2.0369 0.9003 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3177 -1.5817 1.0211 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0331 -2.2388 1.9193 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -0.7895 1.6179 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5817 0.0066 0.6742 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0190 -0.3586 0.4007 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9872 0.5314 -0.1661 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1964 1.2540 0.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 2.0432 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 0.9836 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -0.1536 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -0.5076 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 0.4668 -2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 -0.6145 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 0.3039 1.7288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -0.5890 2.2701 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7556 -1.0537 3.3009 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9041 1.7220 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1525 0.7532 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -0.0090 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 -1.5385 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1075 -2.8936 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 1.5504 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 1.5755 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 2.9066 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 2.4300 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 1.5361 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 0.0043 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -1.0259 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 -1.4657 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3677 0.4014 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 1.5486 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 0.1382 -2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 -0.9705 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2047 0.4459 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7468 -1.2031 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 0.4494 2.3486 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 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 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 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.591664 0.778014 -0.986860 0 M V30 2 O 5.220171 0.854779 -0.833731 0 M V30 3 C 4.319354 0.000947 -0.293048 0 VAL=3 M V30 4 C 4.664599 -1.255300 0.262954 0 VAL=3 M V30 5 C 3.690880 -2.036944 0.900254 0 VAL=3 M V30 6 C 2.317682 -1.581667 1.021138 0 VAL=3 M V30 7 S 1.033073 -2.238801 1.919321 0 M V30 8 C -0.007668 -0.789463 1.617866 0 VAL=3 M V30 9 C 0.581739 0.006587 0.674249 0 VAL=3 M V30 10 C 2.019014 -0.358632 0.400672 0 VAL=3 M V30 11 C 2.987190 0.531401 -0.166079 0 VAL=3 M V30 12 N 0.196384 1.253998 0.133038 0 M V30 13 C -1.050001 2.043246 0.419407 0 M V30 14 C -2.211588 0.983561 0.430857 0 M V30 15 C -2.287519 -0.153605 -0.625022 0 M V30 16 C -3.832742 -0.507645 -0.969670 0 M V30 17 C -4.288892 0.466787 -2.083942 0 M V30 18 C -4.896446 -0.614460 0.253762 0 M V30 19 N -2.252310 0.303851 1.728835 0 M V30 20 C -1.310618 -0.589042 2.270104 0 VAL=3 M V30 21 O -1.755571 -1.053670 3.300864 0 VAL=1 M V30 22 H 6.904129 1.722015 -1.512851 0 M V30 23 H 7.152512 0.753241 -0.040255 0 M V30 24 H 7.016331 -0.008953 -1.493922 0 M V30 25 H 5.722300 -1.538539 0.288673 0 M V30 26 H 4.107496 -2.893584 1.430607 0 M V30 27 H 2.708209 1.550442 -0.451364 0 M V30 28 H 0.741026 1.575481 -0.660939 0 M V30 29 H -1.156468 2.906637 -0.267990 0 M V30 30 H -0.884824 2.430001 1.436891 0 M V30 31 H -3.043812 1.536070 0.354343 0 M V30 32 H -1.784095 0.004284 -1.556711 0 M V30 33 H -1.779921 -1.025908 -0.217007 0 M V30 34 H -3.658826 -1.465702 -1.419773 0 M V30 35 H -5.367721 0.401431 -2.155921 0 M V30 36 H -3.948101 1.548562 -1.984156 0 M V30 37 H -3.873477 0.138241 -2.968822 0 M V30 38 H -5.813487 -0.970489 -0.223110 0 M V30 39 H -5.204684 0.445917 0.513269 0 M V30 40 H -4.746763 -1.203122 1.132676 0 M V30 41 H -3.044442 0.449411 2.348569 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 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 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 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

3bb1fc657ec6b389df4159900c0b6550964f9ca8c8b8ecef2118e940f1189b65

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 6.316 -0.336 -1.391 O 5.187 0.441 -1.113 C 4.256 -0.012 -0.323 C 4.435 -1.316 0.185 C 3.422 -1.953 0.914 C 2.327 -1.139 1.293 S 1.006 -1.810 2.127 C -0.007 -0.422 1.764 C 0.667 0.497 0.974 C 2.102 0.153 0.836 C 3.183 0.724 0.052 N 0.200 1.702 0.413 C -1.210 2.151 0.555 C -2.301 1.110 0.569 C -2.203 0.250 -0.714 C -3.557 -0.388 -1.293 C -4.745 0.484 -1.401 C -3.847 -1.699 -0.518 N -2.286 0.156 1.728 C -1.369 -0.741 2.107 O -1.737 -1.711 2.718 H 6.796 0.241 -2.082 H 6.878 -0.377 -0.500 H 6.054 -1.240 -1.836 H 5.359 -1.819 -0.058 H 3.369 -3.046 1.196 H 2.986 1.813 -0.260 H 0.573 2.120 -0.442 H -1.496 2.894 -0.196 H -1.263 2.834 1.500 H -3.270 1.613 0.622 H -1.731 0.733 -1.551 H -1.544 -0.616 -0.501 H -3.293 -0.811 -2.250 H -5.570 -0.148 -1.844 H -5.037 0.996 -0.540 H -4.558 1.284 -2.173 H -4.179 -2.468 -1.181 H -4.550 -1.503 0.282 H -2.908 -2.015 -0.036 H -3.222 -0.196 1.855[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 6.3161 -0.3363 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 0.4413 -1.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -0.0117 -0.3228 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4351 -1.3160 0.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4220 -1.9527 0.9138 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3274 -1.1392 1.2928 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0057 -1.8098 2.1271 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.4215 1.7638 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6666 0.4974 0.9741 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1017 0.1531 0.8361 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1827 0.7244 0.0525 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2000 1.7019 0.4127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 2.1511 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 1.1099 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 0.2497 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -0.3880 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7449 0.4837 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8472 -1.6987 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 0.1556 1.7278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -0.7408 2.1073 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7373 -1.7110 2.7178 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7964 0.2415 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8780 -0.3771 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 -1.2398 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 -1.8191 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -3.0456 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 1.8134 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 2.1198 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 2.8936 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 2.8345 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 1.6129 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 0.7334 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 -0.6156 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 -0.8110 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5695 -0.1478 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0373 0.9956 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 1.2841 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1786 -2.4678 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 -1.5032 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 -2.0153 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 -0.1955 1.8549 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 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 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 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.316080 -0.336276 -1.391375 0 M V30 2 O 5.187080 0.441331 -1.112839 0 M V30 3 C 4.256080 -0.011685 -0.322787 0 VAL=3 M V30 4 C 4.435136 -1.315979 0.184989 0 VAL=3 M V30 5 C 3.421987 -1.952719 0.913831 0 VAL=3 M V30 6 C 2.327399 -1.139210 1.292786 0 VAL=3 M V30 7 S 1.005745 -1.809786 2.127058 0 M V30 8 C -0.007393 -0.421532 1.763799 0 VAL=3 M V30 9 C 0.666575 0.497370 0.974149 0 VAL=3 M V30 10 C 2.101710 0.153101 0.836078 0 VAL=3 M V30 11 C 3.182746 0.724437 0.052454 0 VAL=3 M V30 12 N 0.199962 1.701855 0.412686 0 M V30 13 C -1.209896 2.151078 0.555169 0 M V30 14 C -2.300912 1.109876 0.568706 0 M V30 15 C -2.202620 0.249666 -0.713896 0 M V30 16 C -3.557039 -0.388015 -1.292964 0 M V30 17 C -4.744857 0.483734 -1.401278 0 M V30 18 C -3.847200 -1.698684 -0.517763 0 M V30 19 N -2.286017 0.155642 1.727812 0 M V30 20 C -1.368822 -0.740832 2.107333 0 VAL=3 M V30 21 O -1.737260 -1.711029 2.717844 0 VAL=1 M V30 22 H 6.796357 0.241459 -2.082024 0 M V30 23 H 6.878034 -0.377093 -0.499868 0 M V30 24 H 6.053601 -1.239752 -1.836149 0 M V30 25 H 5.358639 -1.819149 -0.057554 0 M V30 26 H 3.368639 -3.045623 1.196140 0 M V30 27 H 2.986166 1.813365 -0.259977 0 M V30 28 H 0.572629 2.119793 -0.442221 0 M V30 29 H -1.495680 2.893629 -0.196051 0 M V30 30 H -1.262861 2.834484 1.499715 0 M V30 31 H -3.270236 1.612914 0.621869 0 M V30 32 H -1.730716 0.733445 -1.550636 0 M V30 33 H -1.544108 -0.615575 -0.501019 0 M V30 34 H -3.292589 -0.810974 -2.250174 0 M V30 35 H -5.569545 -0.147791 -1.843786 0 M V30 36 H -5.037301 0.995624 -0.539701 0 M V30 37 H -4.557592 1.284062 -2.172652 0 M V30 38 H -4.178575 -2.467848 -1.180786 0 M V30 39 H -4.549546 -1.503247 0.282170 0 M V30 40 H -2.908121 -2.015320 -0.036298 0 M V30 41 H -3.221765 -0.195512 1.854934 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 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 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 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

b7b0a94f9e91a7429fefa6ccb574a23dd0707350696d641066f5b03bd7519e46

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 5.738 0.032 -2.000 O 4.714 0.685 -1.252 C 3.993 -0.001 -0.332 C 4.449 -1.030 0.476 C 3.560 -1.834 1.165 C 2.225 -1.421 1.334 S 0.711 -2.188 1.983 C -0.158 -0.667 1.741 C 0.515 0.294 1.104 C 1.903 -0.170 0.840 C 2.698 0.412 -0.128 N 0.353 1.659 0.966 C -0.910 2.252 0.844 C -1.938 1.184 0.494 C -1.731 0.325 -0.824 C -2.926 -0.457 -1.500 C -4.173 0.385 -1.445 C -3.250 -1.818 -0.793 N -2.285 0.295 1.577 C -1.485 -0.524 2.244 O -1.923 -1.091 3.227 H 5.754 0.586 -3.003 H 6.673 0.196 -1.496 H 5.512 -1.037 -2.137 H 5.531 -1.208 0.373 H 3.993 -2.723 1.589 H 2.386 1.235 -0.861 H 1.180 1.872 0.476 H -0.950 2.931 0.009 H -1.170 2.864 1.681 H -2.892 1.730 0.384 H -1.415 1.013 -1.602 H -0.793 -0.282 -0.813 H -2.600 -0.769 -2.455 H -4.988 -0.089 -1.955 H -4.547 0.546 -0.430 H -4.099 1.331 -1.967 H -4.135 -2.146 -1.175 H -3.051 -1.684 0.268 H -2.470 -2.582 -0.955 H -3.244 0.271 1.841[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 5.7378 0.0322 -1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 0.6853 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -0.0012 -0.3320 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4490 -1.0302 0.4764 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5596 -1.8340 1.1646 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2253 -1.4207 1.3338 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7114 -2.1879 1.9830 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -0.6673 1.7412 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5154 0.2941 1.1036 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9029 -0.1697 0.8401 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6982 0.4123 -0.1282 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3532 1.6592 0.9658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 2.2521 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 1.1843 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 0.3252 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 -0.4572 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1729 0.3851 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -1.8183 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 0.2951 1.5766 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -0.5242 2.2442 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9234 -1.0912 3.2274 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7540 0.5859 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 0.1959 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 -1.0371 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 -1.2080 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -2.7231 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 1.2346 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 1.8715 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 2.9310 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 2.8637 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 1.7299 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 1.0129 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 -0.2816 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -0.7692 -2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -0.0895 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 0.5457 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 1.3308 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 -2.1459 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 -1.6841 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -2.5822 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 0.2713 1.8413 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 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 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 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.737792 0.032248 -1.999884 0 M V30 2 O 4.714346 0.685288 -1.252244 0 M V30 3 C 3.993053 -0.001191 -0.332020 0 VAL=3 M V30 4 C 4.448970 -1.030180 0.476397 0 VAL=3 M V30 5 C 3.559567 -1.833996 1.164617 0 VAL=3 M V30 6 C 2.225306 -1.420701 1.333805 0 VAL=3 M V30 7 S 0.711366 -2.187927 1.983049 0 M V30 8 C -0.157830 -0.667313 1.741201 0 VAL=3 M V30 9 C 0.515391 0.294107 1.103633 0 VAL=3 M V30 10 C 1.902893 -0.169704 0.840099 0 VAL=3 M V30 11 C 2.698189 0.412334 -0.128227 0 VAL=3 M V30 12 N 0.353160 1.659196 0.965790 0 M V30 13 C -0.910187 2.252065 0.843814 0 M V30 14 C -1.938444 1.184264 0.493738 0 M V30 15 C -1.731241 0.325197 -0.823566 0 M V30 16 C -2.925539 -0.457165 -1.500071 0 M V30 17 C -4.172859 0.385069 -1.444898 0 M V30 18 C -3.249758 -1.818292 -0.793409 0 M V30 19 N -2.285224 0.295079 1.576562 0 M V30 20 C -1.485350 -0.524170 2.244192 0 VAL=3 M V30 21 O -1.923407 -1.091246 3.227414 0 VAL=1 M V30 22 H 5.753989 0.585903 -3.003114 0 M V30 23 H 6.673004 0.195894 -1.496388 0 M V30 24 H 5.511690 -1.037127 -2.137034 0 M V30 25 H 5.530582 -1.208013 0.373114 0 M V30 26 H 3.993223 -2.723128 1.589215 0 M V30 27 H 2.386420 1.234633 -0.860731 0 M V30 28 H 1.180135 1.871540 0.476367 0 M V30 29 H -0.950432 2.931012 0.009258 0 M V30 30 H -1.169639 2.863724 1.680845 0 M V30 31 H -2.891585 1.729911 0.383701 0 M V30 32 H -1.415403 1.012882 -1.602276 0 M V30 33 H -0.793206 -0.281591 -0.812714 0 M V30 34 H -2.599886 -0.769155 -2.455088 0 M V30 35 H -4.988088 -0.089476 -1.955089 0 M V30 36 H -4.547499 0.545651 -0.430124 0 M V30 37 H -4.098915 1.330846 -1.966520 0 M V30 38 H -4.134849 -2.145851 -1.175190 0 M V30 39 H -3.050589 -1.684150 0.267985 0 M V30 40 H -2.470489 -2.582200 -0.955431 0 M V30 41 H -3.243622 0.271306 1.841254 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 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 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 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

e20443b9603ef47d89ca5da0abc1f40777c964ede9f88be45238a653adc869ae

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 6.382 0.251 -1.566 O 5.014 0.664 -1.279 C 4.267 -0.017 -0.317 C 4.641 -1.098 0.499 C 3.735 -1.694 1.363 C 2.405 -1.264 1.426 S 1.113 -1.930 2.279 C -0.031 -0.778 1.608 C 0.639 0.073 0.801 C 2.031 -0.184 0.597 C 2.932 0.427 -0.281 N 0.080 1.182 0.198 C -1.094 1.774 0.805 C -2.319 0.807 0.523 C -2.262 0.138 -0.897 C -3.655 -0.163 -1.462 C -4.441 1.162 -1.796 C -4.439 -1.081 -0.481 N -2.449 -0.174 1.538 C -1.379 -0.820 2.197 O -1.526 -1.391 3.382 H 6.770 0.977 -2.243 H 7.018 0.264 -0.656 H 6.509 -0.762 -1.956 H 5.640 -1.572 0.355 H 4.033 -2.500 2.009 H 2.628 1.183 -1.052 H 0.770 1.880 -0.064 H -1.265 2.685 0.266 H -0.880 2.008 1.873 H -3.173 1.543 0.589 H -1.711 0.708 -1.643 H -1.761 -0.851 -0.675 H -3.580 -0.690 -2.417 H -5.300 0.863 -2.484 H -4.756 1.716 -0.960 H -3.747 1.859 -2.345 H -5.453 -1.291 -1.013 H -4.669 -0.579 0.448 H -3.833 -2.027 -0.375 H -3.246 -0.082 2.246[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 6.3819 0.2508 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 0.6638 -1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -0.0171 -0.3173 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6412 -1.0984 0.4992 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7355 -1.6942 1.3627 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4055 -1.2637 1.4262 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1127 -1.9303 2.2786 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -0.7783 1.6082 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6390 0.0732 0.8013 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0313 -0.1844 0.5972 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9321 0.4270 -0.2808 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0801 1.1819 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 1.7736 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 0.8067 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 0.1377 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 -0.1627 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 1.1624 -1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4393 -1.0805 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 -0.1742 1.5379 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -0.8205 2.1972 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5261 -1.3914 3.3825 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7697 0.9767 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 0.2642 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 -0.7622 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6404 -1.5721 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 -2.4997 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 1.1832 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.8801 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 2.6851 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 2.0085 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 1.5435 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 0.7084 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 -0.8507 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -0.6900 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3003 0.8635 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7559 1.7161 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 1.8587 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4526 -1.2908 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -0.5786 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8333 -2.0275 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 -0.0822 2.2460 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 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 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 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.381869 0.250755 -1.566492 0 M V30 2 O 5.013770 0.663847 -1.278651 0 M V30 3 C 4.266821 -0.017125 -0.317252 0 VAL=3 M V30 4 C 4.641242 -1.098365 0.499226 0 VAL=3 M V30 5 C 3.735462 -1.694229 1.362686 0 VAL=3 M V30 6 C 2.405483 -1.263741 1.426158 0 VAL=3 M V30 7 S 1.112686 -1.930271 2.278588 0 M V30 8 C -0.030628 -0.778303 1.608166 0 VAL=3 M V30 9 C 0.638971 0.073235 0.801331 0 VAL=3 M V30 10 C 2.031274 -0.184386 0.597160 0 VAL=3 M V30 11 C 2.932139 0.426982 -0.280828 0 VAL=3 M V30 12 N 0.080054 1.181947 0.197621 0 M V30 13 C -1.093939 1.773605 0.805161 0 M V30 14 C -2.319382 0.806724 0.523220 0 M V30 15 C -2.261815 0.137720 -0.896601 0 M V30 16 C -3.655331 -0.162705 -1.461667 0 M V30 17 C -4.440559 1.162367 -1.795700 0 M V30 18 C -4.439321 -1.080542 -0.480615 0 M V30 19 N -2.449384 -0.174166 1.537923 0 M V30 20 C -1.378915 -0.820473 2.197198 0 VAL=3 M V30 21 O -1.526149 -1.391410 3.382457 0 VAL=1 M V30 22 H 6.769692 0.976721 -2.242551 0 M V30 23 H 7.017818 0.264167 -0.656417 0 M V30 24 H 6.509103 -0.762227 -1.956274 0 M V30 25 H 5.640360 -1.572111 0.355418 0 M V30 26 H 4.032635 -2.499698 2.008541 0 M V30 27 H 2.628117 1.183190 -1.051683 0 M V30 28 H 0.770034 1.880120 -0.063877 0 M V30 29 H -1.265269 2.685104 0.265806 0 M V30 30 H -0.880056 2.008476 1.872834 0 M V30 31 H -3.173301 1.543473 0.588587 0 M V30 32 H -1.711419 0.708423 -1.643354 0 M V30 33 H -1.761223 -0.850727 -0.674643 0 M V30 34 H -3.579772 -0.689986 -2.416729 0 M V30 35 H -5.300336 0.863451 -2.483641 0 M V30 36 H -4.755869 1.716136 -0.959513 0 M V30 37 H -3.746936 1.858725 -2.345442 0 M V30 38 H -5.452636 -1.290808 -1.013087 0 M V30 39 H -4.669163 -0.578564 0.447737 0 M V30 40 H -3.833265 -2.027469 -0.374980 0 M V30 41 H -3.246118 -0.082185 2.245993 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 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 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 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]