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Showing structure for CHEM034198: 2-Methoxycanthin-6-one
10106139 -OEChem-03242315323D 29 32 0 0 0 0 0 0 0999 V2000 3.7942 -1.7143 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 2.8978 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 0.9739 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 0.3410 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 0.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -0.9870 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -1.2568 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 -0.0233 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 1.0472 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 2.3701 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -1.7412 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 -2.4493 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 0.0419 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 2.4996 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 3.1139 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -2.3843 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 -1.1558 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9899 -0.9462 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -2.8253 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -3.4168 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 0.9898 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 3.0662 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 4.1972 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 -3.3031 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -1.1243 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -0.3289 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0617 -0.3294 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 -1.6403 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10106139 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 0.56 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 -0.14 16 0.39 17 -0.15 18 -0.15 19 0.28 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.29 4 -0.62 5 -0.15 8 -0.15 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 5 3 5 6 7 8 rings 6 3 5 9 10 14 15 rings 6 4 5 6 9 11 16 rings 6 7 8 12 13 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 009A351B00000001 > <PUBCHEM_MMFF94_ENERGY> 57.7037 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.7 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18052512424163902402 10411042 1 18338517542186572098 10493431 412 17910400489516177801 10967382 1 17978510063657513319 10989021 7 18339642342581169922 1100329 8 18340209574865619977 11578080 2 17459725126003160644 11680986 33 18266738171860810161 116883 192 18413111640861327687 12553582 1 18409442583407956899 13027679 85 18410290302704202677 13140716 1 18339368573092416627 13583140 156 14189571897362216015 138480 1 15168263316168302496 14790565 3 17763754186834216520 15042514 8 18193556658186340706 15196674 1 18410574023811470535 15442244 35 18340209686686944787 15536298 74 18270963582398860594 16087824 20 18265897952685674173 16945 1 18410855460302241605 17492 89 17979352285328575103 17804303 29 18413673504282974906 193761 8 18410575101917301317 19591789 44 17114954288158308855 20510252 161 18198622125392916250 20645477 70 18048023358093852935 20905425 154 18268999841520229068 21029758 11 18411975853929187477 21029758 27 18335428966773558798 21041028 32 18338528524997521443 21267235 1 18410583915406619971 21501502 16 18339369650955082253 221490 88 18119253015058897843 2297311 6 18341344309978834142 23184049 29 18410856568340546044 2334 1 18050568748601342671 23366157 5 17897722300214226380 23402539 116 18342166731232183543 23419403 2 18044910554517447204 23463225 33 18339363092561126815 23557571 272 18200883859946173982 23559900 14 18412256264313457328 2748010 2 18122342647111817933 3091708 16 9136650810346373288 335352 9 18410856538718867453 350125 39 18337959999976700185 352729 6 17689993432024898603 43471831 8 17474104783562213515 458136 41 17542242593067350233 5104073 3 18339926016671067635 54173680 148 18266741268806588922 7364860 26 18124033687236480768 81228 2 18268445541578025370 8809292 202 18333734645294239179 9709674 26 18047751795653923523 > <PUBCHEM_SHAPE_MULTIPOLES> 369.31 6.47 3.49 0.6 2.7 2.38 0 -4.77 0 -0.35 0 -0.02 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 847.074 > <PUBCHEM_SHAPE_VOLUME> 192.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034198: 2-Methoxycanthin-6-one
