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Showing structure for CDB005866 (Methylcarbazole)
23011 -OEChem-10061921393D 25 27 0 0 0 0 0 0 0999 V2000 -0.0073 1.4609 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 -0.7297 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 0.5314 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -0.5318 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 0.8444 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 0.7124 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -1.8692 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -1.3999 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 1.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -0.4314 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 -1.7042 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 2.0608 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 -0.8607 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 0.5183 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 2.4625 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 -2.8685 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 -2.4777 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 2.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 -0.3364 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -2.5800 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 2.1619 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 2.1967 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 2.8736 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 -1.5267 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 0.9171 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23011 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 0.03 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 -0.15 15 0.27 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 24 0.15 25 0.15 3 -0.15 5 -0.15 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 5 1 2 3 4 5 rings 6 2 3 6 7 10 11 rings 6 4 5 8 9 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 000059E300000001 > <PUBCHEM_MMFF94_ENERGY> 31.0808 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.551 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18409163290416797461 10967382 1 18338517567934581796 10980938 120 18412545435459780906 11132069 177 18410847780753088480 11471102 20 18410288082079289255 11769659 78 18411131411914346191 12032990 46 18410862031533899055 12251169 10 18339641144301112138 12932764 1 17458902635143519049 13140716 1 18410293579626885378 13296908 3 18408044009159916627 13380535 21 18410865373060393555 13380535 76 18336262457033557306 13897977 150 18410571811914051037 14144814 61 18411138013363268435 14325111 11 18410856572609295365 14576447 43 17841416331505311959 14790565 3 15533921336298600558 15196674 1 18410856572561660199 15219456 202 18409165515214813153 15442244 35 18195809565832283626 15536298 74 18343021095032765982 15775835 57 18272092754817568644 16945 1 18266459797871572998 17844478 74 17968385563252701325 17990270 104 18340207375884165902 18186145 218 18409450254234852133 193761 8 14880032922852175556 19591789 44 15811736785644599887 200 152 18131338709975173119 20201158 50 18410010996601690771 20645477 70 18413103940359765839 21267235 1 18411428301560493103 21501502 16 18411981347329450619 21501925 9 18337942429117377146 221490 88 18409176519063924634 22854114 111 18409730672844812592 2334 1 18410575127628582626 23402655 69 18341603786080027901 23463225 33 18409448063901718814 23552423 10 18334858303080096238 23559900 14 18341044104449116378 2748010 2 18410012147631528382 3312278 4 18412267267681728299 335352 9 18050286972760617911 5104073 3 18410294713893877955 528886 8 18411132532858508666 53812653 166 18200027472951997336 57096353 35 18340485693948722551 581208 293 18340199782281350514 69090 78 18341044143214429455 7364860 26 18342458127968060270 8809292 202 18260836989965485851 9709674 26 18411141333268103767 > <PUBCHEM_SHAPE_MULTIPOLES> 283.13 5.9 2.04 0.61 1.43 0.06 0 0.45 0 -0.97 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 639.249 > <PUBCHEM_SHAPE_VOLUME> 151.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005866 (Methylcarbazole)
