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Showing structure for CHEM023060: Gravacridonetriol
21586648 -OEChem-09042102003D 45 48 0 1 0 0 0 0 0999 V2000 -2.6305 1.3183 0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -0.4984 -1.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 -2.3561 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4776 0.6335 1.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 3.6801 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 2.2612 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 -1.1843 -0.2675 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 -0.0514 0.4472 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2157 -0.4910 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -0.9035 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 0.1259 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 1.3757 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 0.0173 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 -1.9256 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 0.5039 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.2447 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 2.5661 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 2.4972 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -1.2534 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 1.2270 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.0676 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -2.4088 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -2.4587 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -0.0816 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -2.4786 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6711 -1.2919 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 -0.0749 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 -1.3110 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -1.7110 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6048 -1.9910 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 -2.6332 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 0.1759 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1395 1.4940 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 3.5183 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 0.4005 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -2.9524 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -3.0839 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -2.2008 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 -3.4131 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 -3.2611 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 1.2677 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 0.8387 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 3.5327 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4524 -3.4250 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 -1.3090 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 20 2 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21586648 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 4 17 13 11 10 8 14 6 18 12 16 7 9 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.36 10 0.14 11 -0.14 12 0.08 13 0.1 14 0.28 15 0.28 16 0.09 17 -0.15 18 0.08 19 0.1 2 -0.68 20 0.4 21 0.09 22 0.37 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.68 34 0.15 35 0.4 39 0.15 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.45 44 0.15 45 0.15 5 -0.53 6 -0.57 7 -0.57 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 cation 5 1 8 10 11 12 rings 6 11 12 13 16 17 18 rings 6 19 21 23 24 25 26 rings 6 7 13 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 5 > <PUBCHEM_CONFORMER_ID> 014962D800000001 > <PUBCHEM_MMFF94_ENERGY> 105.2053 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.204 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410009897580614894 10622 236 17914592068570737495 10688039 33 18041000587884417788 10906281 52 18265917815890462002 10967382 1 18410855507942709228 1100329 8 18337951298388763282 11045515 52 18113898208726942844 11796584 16 17095522889770035171 11963148 33 17974002044504631746 12107183 9 18269002994801730121 12166972 35 17749113266561012918 12236239 1 17917992780213462859 12403259 226 18335413565026701468 12422481 6 17274539828370764014 12516196 113 18410854347953392738 12553582 1 18339376161988340158 12596602 18 17417811764132074346 13140716 1 18340208608265142130 13544653 18 18334018267580024124 13782708 43 17385444340934045643 138480 1 18410011070085990484 13862211 1 18410289203414302726 14117953 113 18199468770942667839 14178342 30 17984428434207992864 14341114 176 18339084791655016250 14787075 74 18186805768761619578 14790565 3 17543358601944780300 15042514 8 18122344567104838336 15196674 1 18410575115018000329 15250474 111 18128530655978464791 15352361 1 18409165489460950650 15475509 84 17988369148080222672 15927050 60 17837210746799634132 17349148 13 18407761430139071635 17492 89 18265614471642491387 17857418 61 18410854343531772883 19591789 44 18410571777828697246 1979834 28 17846505811304502126 200 152 18343015584352374405 20028762 73 18272929444549570230 20261772 1 18202275888721895366 20645477 70 18260826050725668872 20739085 24 18410583885146423316 21267235 1 18338241449689794826 221490 88 18335143149774867971 22182313 1 18191278586200643908 22393880 68 17822556262408753743 22950370 63 18410014320848050306 23402539 116 18411976927782028127 23522609 53 18120970310530118500 23559900 14 18408877456116690881 25147074 1 18266197070781284324 3004659 81 18040995142118625906 314194 84 18335426772082414914 335352 9 18410011001555930997 3421961 26 18411134775053282120 350125 39 18411982442952715232 3680242 22 18410300172491797139 4015057 19 18335418032472554225 4073 2 18041847336808367531 439807 62 18267861869579214471 46194498 28 17313662775479387077 463206 1 18408604785744198946 465052 167 18412266129837661478 5104073 3 18343025523181011227 5283173 99 17970336023613166669 7064713 232 17561360656327350127 7970288 3 18337103471749990218 8863177 126 17823719610241173475 9709674 26 18261678185407011939 9981440 41 17401478746345337728 > <PUBCHEM_SHAPE_MULTIPOLES> 494.87 12.38 3.25 0.81 6.37 1.22 -0.01 -7.37 -2.18 -1.61 0.16 0.64 -0.1 -0.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1103.018 > <PUBCHEM_SHAPE_VOLUME> 262.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023060: Gravacridonetriol
