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Showing structure for CHEM032372: Necatorine
135554414 -OEChem-03242322373D 28 31 0 0 0 0 0 0 0999 V2000 -3.4787 -0.9762 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 -2.8964 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5906 -0.0920 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 1.9243 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 2.1318 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -0.4347 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 0.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -0.2197 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 0.5149 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 -1.7211 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 1.1060 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 -1.8921 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -1.2526 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 1.6381 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 1.3662 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -0.9773 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 1.4358 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 0.3380 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 0.0826 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 -2.8797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 -2.3059 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 2.6512 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 2.3953 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 -1.7895 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4866 2.2742 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 0.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -3.6557 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 20 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 16 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 135554414 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.23 10 0.08 11 0.08 12 0.31 13 -0.15 14 -0.15 15 -0.18 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.53 20 0.71 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.57 4 -0.31 5 -0.31 7 0.31 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 donor 1 3 acceptor 6 1 9 10 15 18 20 rings 6 4 5 6 7 8 12 rings 6 6 7 9 10 11 13 rings 6 8 12 14 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0814656E00000001 > <PUBCHEM_MMFF94_ENERGY> 78.3601 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.53 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17545883728718199627 10967382 1 18410855434664404066 11132069 177 18410289207598201496 11471102 20 18410853261110181092 11578080 2 16842747520223470770 12011746 2 18408887325756189462 12236239 1 17846779603074797545 12403259 415 18410003334554465301 12592029 89 18336265656515447178 13140716 1 18266748067892890579 13380535 76 18409168813865987955 138480 1 17689997838693778787 13862211 1 18410569565635748595 14178342 30 17906997823572056338 14790565 3 18410581668885549060 15099037 51 18411138043232919166 15196674 1 18410855438658632548 15442244 35 18410855451960369808 15536298 74 18342457041146220488 16945 1 18339079289632994403 1813 80 17167581583699496364 19591789 44 18338234851891885094 200 152 18131628985297804841 20028762 73 18201715206364078847 20510252 161 18272090474227260912 20645477 70 18342177722269758846 21267235 1 18410864239147063202 21279426 13 18194683670220408628 21421861 104 17753892709940658266 21524375 3 18408887334462467115 2334 1 18410856607269532192 23402539 116 18272081721030748311 23463225 33 18408322164226906790 23558518 356 17683802486050254506 23559900 14 18272650195182823000 2748010 2 18410577309820128702 3004659 81 18261398802759953862 335352 9 18410856538191405246 34934 24 18339637958168484512 350125 39 18410576167628431409 3545911 37 18411983576639179204 4214541 1 18410575063304709217 474 4 17313955263369792948 474229 33 18410856572915321927 495365 180 17346307250576373816 5104073 3 18410575080389283057 59755656 215 18335419020294017757 6138700 20 18266181635043271518 69090 78 18413386557370301094 7364860 26 18269275664325363119 9709674 26 18412550933050120614 > <PUBCHEM_SHAPE_MULTIPOLES> 384.02 9.29 2.28 0.59 2.32 0.5 0 -1.23 0 -0.4 0 -0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 881.296 > <PUBCHEM_SHAPE_VOLUME> 196.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM032372: Necatorine
