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Showing structure for CHEM008323: 9-Nitrophenanthrene
70382 -OEChem-09292108563D 26 28 0 0 0 0 0 0 0999 V2000 1.9116 3.1891 0.0006 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2609 1.4576 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 1.9542 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0390 -1.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 -0.5171 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 -0.3142 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 0.8994 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 1.0768 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 1.6744 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -2.5367 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5619 -1.2347 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -0.8872 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 1.5338 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 -3.0936 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -2.2684 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -0.5913 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 0.7935 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 2.7579 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -3.2326 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 -2.3217 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 -0.4392 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 2.6200 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -4.1729 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -2.7021 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7166 -1.1775 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 1.2980 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > <PUBCHEM_COMPOUND_CID> 70382 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.52 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.52 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.91 8 0.13 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 anion 1 2 acceptor 6 4 5 6 7 8 9 rings 6 4 6 10 12 14 15 rings 6 5 7 11 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 000112EE00000001 > <PUBCHEM_MMFF94_ENERGY> 78.967 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.576 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 16824716195961175354 10411042 1 17906171746421336019 10608611 8 18335699404169797333 10967382 1 18410575076083739303 11471102 20 18338230475557340581 11578080 2 17024575703797323934 11680986 33 18336272309372211643 12553582 1 17978515230371652411 13140716 1 18410575071962793785 13380535 76 18336542840803705674 138480 1 18266458702955690310 13897977 150 18409447003255793317 14648413 74 18408605829520933091 14790565 3 16611680286002707344 15042514 8 17399796493860106482 15309172 13 18194692681373181185 15442244 35 18196373611255702913 15536298 74 18343582923688551638 16945 1 18266741281622854051 17990270 104 18337669707194396843 193761 8 18266459810830607233 19591789 44 18122630719042354546 20510252 161 17693946597339199641 20559304 39 18338518538613170874 20645476 183 17537169407762203532 20645477 70 18335975403305759807 21029758 11 18050560742682141205 21267235 1 18195536895897842863 21501502 16 18412545388521089201 21524375 3 18128256894276928036 221490 88 18336554841195973515 2255824 54 18410859853937773478 2334 1 18410574032433021153 23366157 5 18113339691511527670 23419403 2 17679836272862828686 23463225 33 18266459810862216807 23559900 14 18339634542931038507 2748010 2 18336833090504058047 3071541 12 18411422803859624108 3071541 158 18189899712249879973 3091708 16 9257429946580815346 335352 9 18050286960239790845 34934 24 17977093570447997651 352729 6 17977667837550189832 43471831 8 18265048213988855923 458136 41 18264791997746597961 5104073 3 18409732833777664473 54173680 148 17400923497341409378 6138700 20 18411426077679738886 6992083 37 17695359074833694321 7364860 26 18411981334270481894 7832392 63 18052256194118103185 81228 2 17333091923289168362 84936 182 18202281445961346257 8809292 202 18188500055881954715 9709674 26 18409168805571718803 > <PUBCHEM_SHAPE_MULTIPOLES> 333.13 5.4 3.33 0.6 3.48 0.65 0 -0.3 0 -2.78 0 0.04 -0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 754.529 > <PUBCHEM_SHAPE_VOLUME> 175.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008323: 9-Nitrophenanthrene
