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Showing structure for CHEM008185: Silthiopham
9881821 -OEChem-10091916383D 38 38 0 0 0 0 0 0 0999 V2000 2.7831 -0.8324 0.2452 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 2.0228 0.0062 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 0.3847 -1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 0.4635 0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 0.2138 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -0.4940 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 2.7812 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 2.6862 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 2.2462 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -1.9024 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -2.2245 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 0.1460 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 -2.9072 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -3.5612 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 1.0790 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 0.0104 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9878 -0.1122 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 2.2442 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 3.8225 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 2.7782 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 2.6097 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 3.7421 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 2.1417 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 1.7788 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 3.3118 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 1.8364 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -2.5715 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -3.8643 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -3.0840 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 -4.1862 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -4.0657 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -3.5147 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.2360 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 1.6729 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 1.7531 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1417 -0.6982 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7252 -0.9071 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 0.5708 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 2 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9881821 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 24 32 22 14 19 30 20 26 8 21 18 31 15 28 10 4 29 23 2 27 6 12 17 13 9 7 5 3 11 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.08 10 -0.18 11 -0.14 12 0.72 13 0.18 14 0.18 15 0.44 16 -0.29 17 -0.3 2 0.52 3 -0.57 33 0.37 36 0.15 37 0.15 38 0.15 4 -0.73 5 -0.23 6 -0.09 7 -0.08 8 -0.08 9 -0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 17 hydrophobe 1 3 acceptor 1 4 donor 5 1 5 6 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0096C8DD00000001 > <PUBCHEM_MMFF94_ENERGY> 22.2524 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18411982459815670666 10980938 120 18411142441316639345 1100329 8 18412542137357843250 11578080 2 13847660048022926356 11680986 33 18336275616607935842 13140716 1 18338507638809197810 14251717 144 18411418401945342211 16945 1 18338505353633186950 17134986 127 18045233875181453772 20559304 39 18272653424291334873 20645477 70 18334572426484515811 20671657 1 18413395349199861550 21041028 32 18054508010905974776 21524375 3 18128542741551841357 2255824 54 18409738360683200863 2334 1 18193546990694972706 23419403 2 17897148135947922652 23558518 356 17542499883267879112 23559900 14 18334295375160583385 2748010 2 17691102857138898158 3060560 45 18408891758463210356 31174 14 18334574599147273319 3286 77 18262237699302239207 350125 39 17976824508084774672 458136 41 18264505034001766209 474 4 18337390560169166237 58807428 26 18266159795070612272 7364860 26 18412829074925993890 7471813 234 17986373522012347221 81228 2 17184178990624383112 8272917 22 18341339903262916057 > <PUBCHEM_SHAPE_MULTIPOLES> 361.06 6.31 4.05 1.12 8.85 2.67 -0.21 -2.2 0.59 -3.85 0.2 -0.02 -0.8 -0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 696.15 > <PUBCHEM_SHAPE_VOLUME> 223.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008185: Silthiopham
