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Showing structure for CHEM027482: Aristolodione
184116 -OEChem-03252305193D 36 39 0 0 0 0 0 0 0999 V2000 -2.2368 -2.4290 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -4.1359 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 -1.3511 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 1.1823 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 1.7812 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -0.0335 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -0.4676 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 1.3398 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 0.5012 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -0.9998 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 1.8734 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 2.2676 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -1.8637 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -0.5633 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 -2.3687 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 0.8951 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -2.7984 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 0.1823 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 2.8531 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 3.2114 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 1.1640 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 2.5021 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 -2.7426 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 3.3348 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -3.0954 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -0.8090 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 3.9103 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 3.7041 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 3.3977 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1244 3.6367 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 0.8789 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 3.2712 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 -4.6240 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -1.9435 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -3.6713 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 -2.8996 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 33 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 184116 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 0.09 12 -0.15 13 0.08 14 0.48 15 -0.15 16 0.63 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.3 21 -0.15 22 -0.15 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.45 4 -0.57 5 -0.48 8 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 5 6 8 10 14 16 rings 6 6 7 10 13 15 17 rings 6 6 7 8 9 11 12 rings 6 9 11 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0002CF3400000001 > <PUBCHEM_MMFF94_ENERGY> 95.4102 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.702 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18126824206012005496 10411042 1 17329990708416358318 10616163 171 18337955696033918956 10693767 8 17626089850879451503 10967382 1 18194964037042867413 1100329 8 18338231553662950554 11370993 70 18410848828820365841 12035759 4 18055883603527293719 12173636 292 18411133662350401332 12553582 1 16609417482244718371 12788726 201 17973440194193602864 13140716 1 18410293635561680379 13583140 156 16950552286074851953 138480 1 17474387972267954431 14178342 30 18194101140102227328 14223421 5 18267026239728436032 14787075 74 18272924999822121741 14790565 3 18267032669680334052 15196674 1 18411417267668125460 16728300 4 16739715223611465266 16945 1 18339084782806339317 19591789 44 18411138039175276605 19930381 70 17977945679285384897 20028762 73 18201430381502437087 20510252 161 18126007306419211057 20739085 24 17474416589630169513 20775438 99 16041917264514438647 20905425 154 18053390082606061868 21197605 99 18339654425463994555 21267235 1 18268155253354627989 22182313 1 18270137776025824198 23227448 37 18412823581741865951 2334 1 18266742574286736399 23419403 2 15219781620893647681 23558518 356 18188772884666998538 23559900 14 17907571433006798802 238 59 17467311605805315365 2748010 2 18339082708458604159 3091708 16 9339054404182192323 335352 9 18266740186522212598 350125 39 18338242681538124953 352729 6 18411702092914382365 474 4 18268709398999840337 5104073 3 18410854335010560312 6138700 20 17979920415449957262 6443956 14 17400645922190066741 7097593 13 17897706709530649290 7364860 26 18051974710345729621 9709674 26 18413392029174350254 > <PUBCHEM_SHAPE_MULTIPOLES> 444.87 6.61 4.5 0.66 0.7 2.12 -0.05 -3.41 -0.21 -0.83 -0.17 -0.16 0.14 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 1014.589 > <PUBCHEM_SHAPE_VOLUME> 232.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027482: Aristolodione
