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Showing structure for #
11861101 -OEChem-10221911173D 30 30 0 1 0 0 0 0 0999 V2000 1.2280 -1.2245 -0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 2.5298 -0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 2.2021 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -1.5128 1.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -1.6958 -0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -0.8110 -1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.1640 0.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 1.3238 0.2794 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7857 0.1300 -0.1793 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5035 1.1883 -0.2150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0763 -0.1974 0.1027 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0910 -1.2023 0.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4571 -0.4030 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -0.3120 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 -0.1791 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 1.4333 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 0.2078 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 1.3759 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -0.3365 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 -2.0042 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 0.3307 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 -0.3472 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 0.4950 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 2.5944 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 2.2473 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 -2.4816 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 -1.8078 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 -0.3246 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4744 -0.9359 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 0.8163 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11861101 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 5 13 18 16 7 14 19 15 17 12 3 2 6 9 10 11 8 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.68 23 0.37 24 0.4 25 0.4 26 0.4 27 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.28 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00B4FC6D00000001 > <PUBCHEM_MMFF94_ENERGY> 29.5584 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.953 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18262241001984325660 11471102 20 18410572907478760789 11680986 33 18265340692914190290 12032990 46 18408328786882029859 12423570 1 11303532987497416696 12932764 1 17676475177533352347 13380535 76 18121210146014483624 14115302 16 17749967625650422734 14251717 144 18342169020459957431 14911166 2 18334864917635752334 15219456 202 18191595348232435003 15536298 74 18202282541193486096 161256 15 18410849962834228276 16945 1 18410288095117308186 18186145 218 18113893888216137255 187816 3 18114188510124911018 19422 9 17988641951923364295 20201158 50 18408890628670734650 20645477 70 18340477941859982631 20871998 22 18058179323260023838 21041028 32 18341344322758260513 221490 88 18120097436068556819 23402539 116 18339357462038525382 23559900 14 18260554450743766070 2748010 2 18120666983017469466 3250762 1 17683821173252518931 63268167 104 18340767156183228433 7364860 26 18200593713272425248 > <PUBCHEM_SHAPE_MULTIPOLES> 268.5 6.44 1.97 0.9 3.18 0.99 -0.04 -2.04 0.61 -1.29 -0.13 0.41 -0.26 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 534.445 > <PUBCHEM_SHAPE_VOLUME> 154.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa66be7c4>