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Showing structure for CHEM030515: Ginkgolide A
125463031 -OEChem-10101902553D 53 58 0 1 0 0 0 0 0999 V2000 0.3617 -0.4614 1.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 -2.7184 -0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 1.8592 1.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 0.4815 -1.6268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -1.9737 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 2.0385 -1.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -3.2862 1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 3.7385 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 1.5937 -0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -0.3444 -0.6838 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2533 0.3651 0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7279 -1.0040 0.4016 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7520 -1.5138 -1.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4245 -0.6526 0.0343 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2077 -0.7824 0.0287 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8658 0.4507 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 0.5272 1.4829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2563 -1.2982 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -0.3434 -1.4257 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6106 1.7984 -0.2768 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3148 -2.4542 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 -0.1153 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 0.3813 0.7011 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5875 2.6000 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 0.8882 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 -1.2546 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 0.4873 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 0.9771 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 0.0159 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -1.6152 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 -1.4297 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 1.4705 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.5404 -2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 0.4259 2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 -2.2532 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -0.6701 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 -1.1845 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4974 2.2059 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 1.2029 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -1.8136 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 0.8034 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 1.3647 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 -0.2599 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8656 -0.9172 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 -1.6253 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6127 -2.0997 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1719 0.8246 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 0.9464 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 1.9941 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 -0.6569 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 0.9146 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -0.4633 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 2.9734 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 20 1 0 0 0 0 6 53 1 0 0 0 0 7 21 2 0 0 0 0 8 24 2 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 23 39 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 125463031 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.56 12 0.34 13 0.28 15 0.28 17 0.56 19 0.28 2 -0.43 20 0.34 21 0.66 23 0.06 24 0.66 25 0.66 3 -0.43 4 -0.43 40 0.4 5 -0.68 53 0.4 6 -0.68 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 22 26 27 28 hydrophobe 5 1 10 11 12 17 rings 5 10 11 13 14 18 rings 5 10 12 15 16 19 rings 5 2 10 12 13 21 rings 5 3 11 17 20 24 rings 5 4 15 19 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 4 > <PUBCHEM_CONFORMER_ID> 077A69F700000001 > <PUBCHEM_MMFF94_ENERGY> 131.9681 > <PUBCHEM_FEATURE_SELFOVERLAP> 79.5 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18412827958424648045 10863032 1 18116151073955709093 10948715 1 18408324397298839886 1100329 8 18195251250138252409 11578080 2 18195501749922100833 11640471 11 18113621196753638676 12035758 1 18195252345512948425 12236239 1 18113052757562747198 12403814 3 18335132107493207701 12788726 201 18412548712721009128 13132413 78 18343582975465659597 13140716 1 17977101585088905288 13224815 77 18410859828373704403 14223421 5 18124319302841408535 14787075 74 18262519315838615515 14790565 3 18341342166452926441 14955137 171 18057910080724549483 1601671 61 18271531910157953129 16945 1 17967819336012555343 17349148 13 17748830687271155210 17492 54 18264489653513051973 20691752 17 18120351405926452215 20715895 44 17681254578602129013 23227448 37 18123189266955198932 23402539 116 18272366512191625398 23419403 2 16908569762303252261 23558518 356 17688866441666212177 23559900 14 18046898290867164962 296302 2 17748545948224787981 34934 24 18412825755575611653 3493558 16 17604425185577451373 350125 39 18268718199456362566 4340502 62 17168147883542558179 484985 159 14640449588842934992 70251023 43 17982183218880333187 7097593 13 17541663807485444235 > <PUBCHEM_SHAPE_MULTIPOLES> 543.98 6.97 2.86 1.66 0.35 0.36 -0.12 0.82 -0.41 0.14 -0.2 -0.33 0.05 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 1247.281 > <PUBCHEM_SHAPE_VOLUME> 284.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030515: Ginkgolide A
