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Showing structure for CHEM041685: Deoxyschisandrin
43595 -OEChem-03252320203D 62 64 0 1 0 0 0 0 0999 V2000 -0.9153 -2.1470 -1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -2.1466 1.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8853 -0.1646 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -0.1638 -0.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 -2.2031 -0.8091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 -2.2020 0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 3.3524 0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6012 3.3526 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6453 2.1069 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 2.1073 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 0.9361 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 0.9363 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 4.6031 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 4.6035 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 -0.0957 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -0.0955 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 0.8942 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 0.8948 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -1.1481 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -1.1479 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 -0.1553 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -0.1545 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -1.1781 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 -1.1776 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -1.9442 -2.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 -1.9431 2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 0.4777 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 0.4778 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 -3.3385 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -3.3373 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 3.3991 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 3.3997 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 2.3479 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 1.8196 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 2.3485 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 1.8198 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 5.5195 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 4.5751 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 4.6797 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 4.5758 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 4.6798 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 5.5199 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 1.6913 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 1.6920 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 -2.7783 -2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.0145 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -1.9278 -3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -1.9262 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -2.7773 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -1.0135 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 0.0021 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 1.5422 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7144 0.3788 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 0.0016 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 1.5423 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 0.3791 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4033 -3.0564 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -3.7960 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 -4.0707 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 -4.0690 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -3.0547 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -3.7954 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 43595 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 6 12 7 2 3 8 14 5 4 9 13 11 15 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 0.14 11 -0.14 12 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.08 24 0.08 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 43 0.15 44 0.15 5 -0.36 6 -0.36 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 11 15 17 19 21 23 rings 6 12 16 18 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000AA4B00000001 > <PUBCHEM_MMFF94_ENERGY> 162.1337 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.623 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18338805635892106169 11045515 52 18260828193814415309 11578080 2 18122309524140064352 12236239 1 18410576184175050995 12422481 6 17767987345587130345 12741549 16 16950276338562939556 12788726 201 18337959978279778904 13004483 165 18337382730280112480 13140716 1 18413389808845387995 13583140 156 17968386723389776227 13965767 371 17694533371386937736 14787075 74 18187929533948143442 14955137 171 18270137797795773899 18393751 57 17982428681093519552 18681886 176 18129655426355945527 20567600 347 17402601343558920641 20600515 1 17489326203694785969 20642791 178 18265062503582627845 21033648 29 17203599419877791251 229495 10 17314209099984124727 23559900 14 18197487631715709915 3178227 256 18337405868450364241 34934 24 18410853261104971203 350125 39 18124035633526773866 463206 1 18334019418831888707 469060 322 18334299760417736072 57527306 92 18410567392376944104 7164475 11 18265894657933373094 84936 182 17835527394017948213 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 8.29 5.06 1.63 0 4.8 0 -5.03 0 0 0 0 -0.13 -1.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1234.773 > <PUBCHEM_SHAPE_VOLUME> 327.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041685: Deoxyschisandrin
