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Showing structure for CHEM026617: Danielone
146167 -OEChem-09042103583D 27 27 0 0 0 0 0 0 0999 V2000 1.3663 -2.6701 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 2.0007 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -0.6413 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.7802 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 -0.0145 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 0.2749 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -1.3652 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 0.9914 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 1.2992 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -1.0573 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -0.3408 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 0.5960 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 -0.5318 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -3.6557 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 3.3341 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 2.3192 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 -1.8316 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 -1.1675 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -1.1192 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 0.1917 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2691 -3.6079 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -3.6079 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -4.6342 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 3.5512 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 3.5507 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 4.0058 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 0.4478 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 146167 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 17 16 10 7 20 15 12 14 6 4 3 13 19 18 8 11 5 1 9 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 -0.15 11 0.08 12 0.42 13 0.34 14 0.28 15 0.28 16 0.15 17 0.15 2 -0.36 20 0.45 27 0.4 3 -0.53 4 -0.57 5 -0.68 6 0.09 7 0.08 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 17 > <PUBCHEM_CONFORMER_ID> 00023AF700000011 > <PUBCHEM_MMFF94_ENERGY> 53.5506 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.531 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18410292523086087806 10608611 8 18335134272462998301 10967382 1 18410575093295250502 11471102 20 18410570687001819749 116883 192 17188403868248755687 12553582 1 17618226100783812683 13140716 1 18337669848849216051 13380535 76 18196932399422815500 13380536 305 18411142467312913124 14178342 30 18197205962911420993 14251717 144 18411416211380295407 14648413 74 18336545997947748001 15442244 35 17908425749684534969 16945 1 18410573946523119247 17990270 104 18265614277925455131 193761 8 17978229688456330442 20510252 161 16972806689368638920 20645477 70 18335695032177913655 21501502 16 18051405468513165406 21524375 3 18188489206609740552 2255824 54 18410858754383915093 2334 1 18122626316642639490 23526114 1 18122906430204752007 23530152 11 18266743665108430239 23552423 10 18340206297894542061 23557571 272 16616448880712110422 23558518 356 17468473072679272088 257057 1 17761485894218760530 2748010 2 18192161605289535966 3060560 45 18410854360748578710 33824 294 18409166640992454811 7364860 26 18411700950347339727 7832392 63 18052540967630073945 81228 2 17255403146210945634 > <PUBCHEM_SHAPE_MULTIPOLES> 279.35 5.01 3.63 0.58 4.91 1.75 0 -2.16 0.02 -2.26 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 580.722 > <PUBCHEM_SHAPE_VOLUME> 160.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026617: Danielone
