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Showing structure for FDB000398 (Oxoglaucine)
97662 -OEChem-03252305393D 43 46 0 0 0 0 0 0 0999 V2000 0.7576 2.6718 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 2.8232 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -3.5704 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 1.9977 0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 -0.5765 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 -3.3557 -0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 0.2226 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 -0.9242 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 0.0472 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -1.2490 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -2.2222 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -0.8083 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.4795 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 -2.4326 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 1.1245 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 1.5980 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 0.4626 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 -1.4561 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -1.9649 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 0.9206 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -0.3677 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 -3.1960 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 3.5815 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 3.3620 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 2.5536 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4677 -0.7212 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 2.1610 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 0.5722 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 -2.4603 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -1.9142 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -4.1151 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 4.4138 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 3.9961 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 3.1037 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 3.4677 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 4.3518 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 2.7259 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 2.9187 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8822 3.3971 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 1.8123 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 -1.5909 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 -0.8742 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3309 0.1823 1.8943 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 16 1 0 0 0 0 2 24 1 0 0 0 0 3 14 2 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 6 11 2 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 22 2 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 97662 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 0.09 11 0.4 13 0.08 14 0.4 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.16 23 0.28 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.36 5 -0.36 6 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 6 8 11 12 19 22 rings 6 7 8 12 13 16 17 rings 6 7 8 9 10 11 14 rings 6 9 10 15 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00017D7E00000001 > <PUBCHEM_MMFF94_ENERGY> 131.7046 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.87 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18123192290544194478 10616163 171 17977667833334577674 10967382 1 18410856581389173046 1100329 8 18411133598527694026 11370993 70 18268140036417763376 12173636 292 18051407663157142468 12403259 226 18191867821089535926 12422481 6 18192684874768364008 12553582 1 17907307545952800794 13140716 1 18266460897462315843 138480 1 18339361842973537478 14178342 30 18122050177382845984 14223421 5 18336549416630952211 14790565 3 18191876832295777524 15042514 8 17400919696707400298 15081414 286 18199476467577088322 15196674 1 18337955571627755343 16087824 20 17474672745696009837 16945 1 18266179624502405974 17492 89 18410575072322100211 19591789 44 18409731716427056503 20510252 161 17695070294164994890 20739085 24 18265073378360628825 21197605 99 18123480625000447523 21267235 1 18339654334246580430 221490 88 18336272249627693827 22149856 69 18193577755968019819 22182313 1 18187914080418806277 2334 1 18410857642167025854 23558518 356 17903070380648904586 23559900 14 18268702823051267938 238 59 17757226515211374957 2748010 2 18409445847635251726 335352 9 18339644550922289182 350125 39 18410019823160111833 352729 6 17832426775411154718 469060 322 17544491098578206507 5104073 3 18409169874954811625 5939293 188 18268143150516953206 6443956 14 18122346783318168524 7364860 26 18412545427012413978 84936 182 18202280342423666048 9709674 26 18408045113219992155 9981440 41 18123177163726381130 > <PUBCHEM_SHAPE_MULTIPOLES> 500.74 8.62 4.71 0.84 8.2 0.71 -0.09 1.53 -1.36 -3.83 0.32 0.28 0.47 1.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1123.771 > <PUBCHEM_SHAPE_VOLUME> 266.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000398 (Oxoglaucine)
