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Showing structure for FDB012590 (Glyceollin IV)
5317742 -OEChem-03242303113D 48 51 0 1 0 0 0 0 0999 V2000 -1.5677 -0.7326 -1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 2.2008 1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 1.7619 -1.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 1.5975 1.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -3.6015 1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 1.3450 -0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3634 0.7066 -1.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1863 0.1470 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 2.5191 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 0.9843 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 -0.9931 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 1.6951 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 0.5018 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 0.0483 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.7086 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -2.2612 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 1.8833 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 1.3942 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -1.2236 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 -2.3714 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 0.1970 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -1.2091 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 -1.7623 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 0.5987 2.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 -3.1761 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 -0.9583 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 1.0693 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 3.3825 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 2.8660 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -0.0449 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 0.9309 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 2.4819 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -3.1417 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 2.4203 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3985 -1.3130 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 0.2009 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 0.8992 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 -1.8558 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 -3.4936 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 0.5050 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -0.3777 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 0.9183 3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -3.1875 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 -3.7246 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 -3.7131 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 -1.5592 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8251 -0.6734 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2378 -0.0538 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 32 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5317742 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 26 9 21 2 4 20 14 27 16 18 25 5 6 28 10 8 23 24 22 7 11 3 17 12 19 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 22 -0.29 23 -0.28 24 0.28 25 0.14 26 0.14 3 -0.68 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 38 0.15 39 0.45 4 -0.36 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 23 25 26 hydrophobe 5 1 6 7 8 11 rings 6 10 12 13 15 17 18 rings 6 2 6 7 9 10 12 rings 6 8 11 14 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0051246E00000001 > <PUBCHEM_MMFF94_ENERGY> 89.417 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.215 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17554889867722122416 10498660 4 8934732101280561702 10928967 22 18343027726304983958 1100329 8 16830954820086858557 11135609 12 18411139151772461680 11552529 35 17343782874563121895 11578080 2 17026252695870699021 117089 54 17826255135036127155 11796584 16 18189049799053325854 12422481 6 16415208827843555208 12549972 3 18129926923606793521 12633257 1 16558750130910721334 12714826 92 18260542368573793573 12760667 363 18411703188400302375 12892183 10 17773324641427083961 13103583 49 17987821681683817219 13140716 1 17560794472305389604 13911852 28 18266182919143755327 13965767 371 13182483026572825712 14251751 18 18335425655913280630 14251764 30 17896619447165581619 14420673 8 18267030465982179742 14739800 52 11167943507283892630 14950920 106 17560812077324186155 15510800 12 18190737725142810683 15575132 122 9294414236711642674 17349148 13 14562794574334632004 1813 80 17823135799462556029 19784866 135 18412832369223886865 20775530 9 18262516008656477011 23559900 14 18410849950160394572 316301 35 18409729582276950354 3380486 145 17773861172900024077 3472631 163 10735890430250210155 484985 159 18339086982373128595 5104073 3 18060144240606520568 5486654 36 18129949962280549128 59755656 520 18191302685657651029 633830 44 15647350606252232716 6371380 46 18127691526579445897 7970288 3 18044104681251479403 8863177 126 18412830217857228274 9849439 229 11526857122604992851 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 11.95 3.25 1.63 11.4 2.07 -0.36 9.88 -1.31 -1.31 -0.94 0.18 -0.46 2.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 1114.127 > <PUBCHEM_SHAPE_VOLUME> 272.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012590 (Glyceollin IV)
