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Showing structure for FDB015672 (Bilobalide A)
11875005 -OEChem-03252313273D 41 44 0 1 0 0 0 0 0999 V2000 -2.1125 -0.4180 1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -1.9623 -0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 1.0807 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 1.7475 1.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 2.6229 -0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -2.6411 1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 1.5574 -2.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 -2.3706 -2.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 0.4270 0.2624 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5091 -1.1261 0.1667 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9338 0.7080 1.0155 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7466 -1.6906 0.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2453 -0.6003 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 0.7503 1.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6194 1.2559 -1.0049 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1183 1.0893 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 -1.7960 -1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 -1.5147 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 1.3002 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -2.0701 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 0.0329 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 1.1581 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 2.4597 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -2.6256 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 -0.6329 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -0.7650 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 1.5896 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 0.8622 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -1.1905 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -2.7594 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 1.4343 2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 -0.8045 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 0.5405 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -0.1991 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 2.1213 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 0.2367 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 1.1275 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 2.4398 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 2.7645 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 3.2577 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 2.9109 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11875005 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 10 0.06 11 0.28 12 0.28 14 0.56 15 0.34 17 0.06 18 0.66 19 0.66 2 -0.43 20 0.66 3 -0.43 31 0.4 4 -0.68 41 0.4 5 -0.68 6 -0.57 7 -0.57 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 16 21 22 23 hydrophobe 5 1 9 10 14 18 rings 5 2 10 12 17 20 rings 5 3 9 14 15 19 rings 5 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00B532BD00000001 > <PUBCHEM_MMFF94_ENERGY> 167.9078 > <PUBCHEM_FEATURE_SELFOVERLAP> 62.592 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17677325013979573266 10948715 1 18189875613236140564 12403814 3 17906446985089046464 12423570 1 8278517096340634921 13027679 85 17625302690652836942 13140716 1 18335693983842189272 13172582 1 17689161526887543842 141345 1 10960418323723771820 14181834 199 18196923384291658334 144361 1 18340466924862686038 14817 1 13324868558225036645 15852999 172 18265590152882981585 15881359 60 17688290700898847307 16945 1 18262508187704919824 20511035 2 18192400105018532072 20691752 17 17532965833302115995 20905425 154 18334297577946101602 22112679 90 16827844894212718140 22889148 1 17839162349351893636 2334 1 18190456267334899784 23419403 2 18126035726101712103 23559900 14 17183341721664830098 238 59 18196064708533697701 2748010 2 18338230591437379720 5845 1 10429754528603875897 84936 31 17488482792128866614 > <PUBCHEM_SHAPE_MULTIPOLES> 426.37 3.52 2.93 2 0.65 0.49 0.46 -1.13 -0.39 -0.21 1.06 -0.34 0.35 1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 971.462 > <PUBCHEM_SHAPE_VOLUME> 222.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015672 (Bilobalide A)
