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Showing structure for CHEM020046: Nitrefazole
71900 -OEChem-10091914373D 26 27 0 0 0 0 0 0 0999 V2000 -4.4795 2.0247 0.3448 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4025 0.0600 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 1.4206 -0.3304 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3072 -0.6259 0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 -0.2080 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 -1.1466 -0.1852 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 0.7822 0.1375 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6073 0.3380 0.0468 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4179 -0.0725 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 -1.3611 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 0.8046 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 1.1218 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 -1.1308 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 0.2017 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 -2.6717 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 1.2579 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -0.9946 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 0.1997 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 1.8323 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 1.9605 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.0362 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -2.6351 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -3.1729 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 -3.3304 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 2.2010 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -1.8298 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 M CHG 4 1 -1 3 -1 7 1 8 1 M END > <PUBCHEM_COMPOUND_CID> 71900 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.52 10 0.01 11 -0.3 12 -0.15 13 -0.15 14 0.31 15 0.18 16 -0.15 17 -0.15 18 0.13 19 0.15 2 -0.52 20 0.15 21 0.15 25 0.15 26 0.15 3 -0.52 4 -0.52 5 0.33 6 -0.57 7 0.96 8 0.91 9 -0.02 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 3 5 6 10 cation 5 5 6 10 11 14 rings 6 9 12 13 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000118DC00000001 > <PUBCHEM_MMFF94_ENERGY> 59.3542 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.835 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18335131046863301266 11089746 13 18060125544941103544 12107183 9 17688305694608663809 12236239 1 18334574646396999937 12251169 10 18407477769050335661 12500047 106 18201433709621685606 12644460 14 17894907378553437626 12916748 109 18343311348864756833 13380535 76 18341897389680619191 13544592 145 18129675105853976326 13740256 8 9367044680797664573 13760787 5 17603861230864815046 15042514 8 18267026253268134631 15196674 1 18409166640686350162 15375358 24 18060142046089241486 187816 3 17346882247591384819 200 152 18343579672540752895 20279233 1 16343709854184055446 20645477 56 18341614840771868457 20645477 70 16486706770568369398 21267235 1 18408893953028110819 21524375 3 18410012131037364447 23402539 116 18130781261574391981 23402655 69 18409730699052343012 23558518 356 17681837646013097986 23559900 14 18131068264780570016 293599 30 18411983546210411281 300161 21 18341889727875414984 335352 9 18410011018741009982 34797466 226 17346044488646129668 34934 24 18408600379402704034 3545911 37 18412265034040271387 366044 4 18412262831186570995 4214541 1 18410855481613580285 474 4 17822015366854045004 474229 33 18412266164577214251 5104073 3 18334573585793318728 542803 24 17918276450050441065 633830 44 17894630405150806386 6430166 295 18410573972403881253 69090 78 18411979169786553223 77779 3 18410012169454550322 7832392 63 18338513153040530396 > <PUBCHEM_SHAPE_MULTIPOLES> 327.03 10.29 1.9 0.66 1.35 0.66 0.01 -3.76 -0.73 -0.82 0.18 0.11 0.04 -0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 710.704 > <PUBCHEM_SHAPE_VOLUME> 179.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020046: Nitrefazole
