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Showing structure for CHEM027578: Mollicellin D
152840 -OEChem-03252304113D 49 51 0 0 0 0 0 0 0999 V2000 5.7244 1.0282 1.6583 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -0.7728 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 1.8049 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -2.8759 0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 -1.7368 0.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 -3.3451 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 3.1742 -1.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 -0.4862 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 0.6780 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 0.5841 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 -0.3036 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 1.0461 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -0.6506 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 -1.2338 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 -0.4105 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 1.4612 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -1.7298 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -1.8131 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 2.0843 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 -0.8171 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.5288 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 2.0140 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 -2.6777 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1158 -0.2877 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 2.8991 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2906 0.3514 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3796 0.4346 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6075 1.0518 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 -1.2935 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 0.4134 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4743 -2.7820 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 2.1382 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 2.8518 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 2.1347 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 -2.8085 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -3.1666 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -0.7970 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 3.0374 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0561 3.4562 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 3.3721 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -2.6945 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 -1.2762 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0954 -0.0733 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 -0.0352 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5944 1.4800 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9786 0.7470 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5151 2.1353 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6382 0.8324 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -4.2752 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 4 41 1 0 0 0 0 5 20 1 0 0 0 0 5 42 1 0 0 0 0 6 23 1 0 0 0 0 6 49 1 0 0 0 0 7 19 2 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 18 31 1 0 0 0 0 20 21 2 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 152840 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 17 21 10 15 7 6 20 14 13 11 12 8 3 2 16 4 19 18 1 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.18 10 0.08 11 0.08 12 0.09 13 0.08 14 -0.14 15 0.28 16 -0.14 17 0.08 18 -0.15 19 0.63 2 -0.17 20 0.08 21 0.18 22 0.14 23 0.42 24 -0.29 25 0.14 26 -0.28 27 0.14 28 0.14 3 -0.23 31 0.15 37 0.15 4 -0.53 41 0.45 42 0.45 49 0.4 5 -0.53 6 -0.68 7 -0.57 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 3 26 27 28 hydrophobe 6 11 12 14 16 20 21 rings 6 8 9 10 13 17 18 rings 7 2 3 10 11 12 13 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 72 > <PUBCHEM_CONFORMER_ID> 0002550800000005 > <PUBCHEM_MMFF94_ENERGY> 111.4418 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.775 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18188782767771764548 11186622 174 18335697222579735455 12236239 1 17704353247927308535 12633257 1 18041553758513407882 13140716 1 18267022941077410702 13533116 47 18343586205106908307 13782708 43 17168726231808349979 14178342 30 18410854386887504204 14341114 176 18411139143213961032 14790565 3 17542797850692984900 15142383 8 16950554476676698845 15183329 4 13262397752884546297 15420108 30 18129932499060074782 17349148 13 18343586231240865045 1813 80 17167863050249627244 20028762 73 18130224866068658167 20157964 124 18342457041462874695 20511986 3 18060124458493582831 20715895 44 18412547583560906241 20739085 24 18261392316990201812 21344244 181 11674875546530867800 21421861 104 18187075135988243858 21859007 373 17822557306254969725 22149856 69 16916246446275102051 22182313 1 18041831819054545549 22224240 67 18271516589972581312 23516275 137 12469202268910080273 23559900 14 18199772321724368719 23569917 315 18342463655961489567 23622692 88 18410013242906237252 335352 9 18409732863056795894 3472631 163 15984816095014495824 34797466 226 15051737517039820633 350125 39 18411141342037029260 3633792 109 18339354172768621273 3680242 22 18409740538801332353 5104073 3 18338808904889674723 513532 50 17417826023428869364 59755656 215 18411986844834913788 8988823 20 18413386519010845167 > <PUBCHEM_SHAPE_MULTIPOLES> 542.88 14.21 3.11 1.19 19.28 0.56 0.1 -2.71 5.15 -2.96 -0.19 -0.22 -0.34 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1174.286 > <PUBCHEM_SHAPE_VOLUME> 299.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027578: Mollicellin D
