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Showing structure for CHEM007935: 1,6-Dinitropyrene
39184 -OEChem-10091909173D 30 33 0 0 0 0 0 0 0999 V2000 5.3559 0.3240 -0.0009 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3559 -0.3240 -0.0002 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3211 -1.6121 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 1.6121 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 -0.3603 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3078 0.3604 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6193 0.3440 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -0.3837 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 1.7583 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 -1.7583 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -1.7844 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 1.7844 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 0.3120 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.3117 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 2.4623 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -2.4625 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -2.4246 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 1.7056 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 -1.7054 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -2.4981 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 2.4981 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 3.5510 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -3.5512 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 3.5117 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -3.5117 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 2.2774 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 -2.2772 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 M CHG 4 1 -1 2 -1 5 1 6 1 M END > <PUBCHEM_COMPOUND_CID> 39184 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.52 13 -0.15 14 -0.15 15 0.13 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 29 0.15 3 -0.52 30 0.15 4 -0.52 5 0.91 6 0.91 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 6 7 8 10 11 14 17 rings 6 7 8 9 12 13 18 rings 6 7 9 11 15 19 21 rings 6 8 10 12 16 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0000991000000001 > <PUBCHEM_MMFF94_ENERGY> 110.9788 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.041 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18339635741332785791 10411042 1 17185877187014750991 10616163 171 18411420647791550207 10863032 1 18267867365970625829 10906281 52 18339663173167209236 10967382 1 18410575063209341447 1100329 8 18410574032396091617 11132069 177 18411695517203206472 11578080 2 16986579021393249115 12011746 2 18410575058893275452 12403814 3 17603864494644250005 12553582 1 18337659858670583833 12838862 33 18338496591420264389 13140716 1 18338517567934562648 13583140 156 14405187274383341078 138480 1 17689997838983695271 13862211 1 18410851053687271695 14115302 16 18114472231279489830 14178342 30 17620177072576876936 14790565 3 18410301293515509148 15099037 51 18410573989567809327 15196674 1 18338799042911272960 15442244 35 18339079401317890400 15536298 74 18342738571831061424 1601671 61 18410856529670048544 16945 1 18410575058893275142 17804303 29 18412266172475760100 1813 80 17313100865272255740 19591789 44 18410292549130282427 200 152 18131910455721065873 20028762 73 18129942416134669975 20510252 161 18272088232549673008 20905425 154 18124878958570796806 21029758 11 18342736303866932520 21267235 1 18410582803073017043 21279426 13 18266741272779686405 21421861 104 17825103705726424210 221490 88 18191874628454347122 2334 1 18122627424733626374 23402539 116 18343013411083371486 23463225 33 18337109063780584804 23558518 356 17828482805764831362 23559900 14 18270116941746139080 23566358 2 18195807366745737943 238 59 17757505800197947789 2748010 2 18194402418513412166 3004659 81 18260834766153458870 335352 9 18410575071778177470 34934 24 18410288086548634995 350125 39 18409732833229680461 3680242 22 18263362503918477938 5104073 3 18338797934809711553 59755656 215 18339929212712453742 6138700 20 18337956675919841982 7832392 63 18340200920384685742 8809292 202 18334015029195957538 9709674 26 18413113865612682711 9981440 41 17327175958327622352 > <PUBCHEM_SHAPE_MULTIPOLES> 419.31 8.24 2.89 0.59 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 975.588 > <PUBCHEM_SHAPE_VOLUME> 214.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007935: 1,6-Dinitropyrene
