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Showing structure for CHEM008327: 2-Nitropyrene
13090 -OEChem-10091909283D 28 31 0 0 0 0 0 0 0999 V2000 -4.6979 1.0975 0.0023 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6976 -1.0977 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 0.0000 0.0007 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1343 0.0000 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -1.2250 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 1.2252 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 1.2250 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -1.2251 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -2.4289 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 2.4290 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 2.4289 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -2.4289 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -1.2081 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.2085 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 0.0002 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 1.2082 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 -1.2085 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -0.0002 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 -3.3838 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 3.3840 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 3.3835 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -3.3836 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -2.1585 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 2.1589 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 2.1379 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -2.1382 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -0.0002 0.0009 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 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > <PUBCHEM_COMPOUND_CID> 13090 > <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 0.13 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 27 0.15 28 0.15 3 0.91 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 anion 1 2 acceptor 6 4 5 6 9 10 13 rings 6 4 5 7 8 11 12 rings 6 4 6 7 14 15 16 rings 6 5 8 9 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000332200000001 > <PUBCHEM_MMFF94_ENERGY> 67.5217 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.734 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17762338015847000459 10967382 1 18410856560003890374 1100329 8 18338513166125944506 11132069 177 18411975879978507768 11471102 20 18410289211682081293 11578080 2 16808129091748921646 11680986 33 18264774448367438074 11806522 49 18411136948237700759 12011746 2 18410578379325007934 12236239 1 17775286062986718603 12838862 33 18338778083998830888 13140716 1 18266169724813389336 13221675 6 18410573985177954830 13380535 76 18409450310138291002 13862211 1 18410569578831964786 14178342 30 17691390228815608264 14251717 144 18411136939410421767 14790565 3 18337681913655631980 15196674 1 18410855464438953357 15230672 131 13362581485928660283 15536298 74 18343582945158074374 1601671 61 18410857629107972665 16945 1 18410573985557607044 193761 8 17834113039970151200 19591789 44 18410855447343844022 200 152 18202842154273621581 20028762 73 18129942420276727943 20510252 161 18272369724838258112 20645477 70 18341047433001200831 20905425 154 18124597475194042614 21267235 1 18411145714419224950 21421861 104 17753611239364293043 221490 88 18264213684948431475 2334 1 17906453577858297792 23402539 116 18343293773795375782 23463225 33 18408603652141305824 23559900 14 18198630016176968284 238 59 17830127490586797453 25 1 18335698355717774670 2748010 2 18194403522768374118 2871803 45 18337107865268412070 335352 9 18410855430095111126 33824 294 18409446990170502898 34934 24 18339356483123299512 350125 39 18410012092493590920 4072396 5 18263346041277079666 484985 159 14645234564536752666 5104073 3 18410575080468345875 537710 114 18409735066696700244 5939293 188 18340483460882492512 69090 78 18341327872437138198 7364860 26 18342175566143071104 7832392 63 18269269226575412382 8809292 202 18187931715295937186 9709674 26 18410299103208613359 > <PUBCHEM_SHAPE_MULTIPOLES> 374.29 7.32 2.65 0.6 4.98 0 0 0 0 -0.85 0 -0.07 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 870.932 > <PUBCHEM_SHAPE_VOLUME> 192.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008327: 2-Nitropyrene
