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Showing structure for CHEM043596: 1,6-Dibromopyrene
176470 -OEChem-10101915103D 26 29 0 0 0 0 0 0 0999 V2000 4.6447 -1.1680 0.0006 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 1.1679 -0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -0.6248 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 0.6248 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -2.0073 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 2.0073 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 2.5163 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -2.5163 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 -0.0979 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 0.0979 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 2.1524 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 1.2805 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -1.2805 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 -2.7328 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 2.7328 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 3.5956 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -3.5956 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 3.2242 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 -3.2243 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 1.7008 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -1.7007 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 176470 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.11 14 0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 hydrophobe 1 2 hydrophobe 6 3 4 5 8 9 12 rings 6 3 4 6 7 10 11 rings 6 3 5 7 13 15 17 rings 6 4 6 8 14 16 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> 0002B15600000001 > <PUBCHEM_MMFF94_ENERGY> 64.1099 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.578 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18410847789491008259 10411042 1 18266459982703691266 10608611 8 18339077215221923161 10863032 1 18340206417805421221 10967382 1 18338798905503980997 1100329 8 18410856555344822537 11132069 177 18412257350433501816 11471102 20 18410570669716526973 11578080 2 17130126823067473107 11680986 33 18265334091211904642 12011746 2 18338517426200641900 12838862 33 18265877103922311200 13132413 78 18339926038272432477 13140716 1 18410574019511189897 13221675 6 18410856542491750790 13862211 1 18410568449055047407 14115302 16 18187376419232421012 14178342 30 17764010768464504504 14790565 3 18338529542446691852 15099037 51 18410573955223901775 15196674 1 18410575119022817284 15442244 35 18411136969754728738 15536298 74 18343020034117912568 16945 1 18338798909767286790 17804303 29 18412267233496043630 193761 8 17906170650792296453 19591789 44 18338237171153346755 200 152 17988636398377526677 20510252 161 18271810184624561728 20905425 154 18196936561272694230 21267235 1 18410864269343904459 21421861 104 17825667746738740731 21501502 16 18338799042911273037 221490 88 18263933305003615546 2334 1 18194683893490122759 23402539 116 18342729706986992174 23463225 33 18336827588761715080 23559900 14 18342455963600299488 23566358 2 18051692144320719239 238 59 17684883052841039381 25 1 18335978705834891079 2748010 2 18266741461758246999 335352 9 18410855417178489277 34934 24 18410848837610435699 350125 39 18337676312870201508 5104073 3 18410856598294496200 59755656 215 18267587897197836734 7364860 26 18341614750540813982 7832392 63 18412260666253898551 8809292 202 18334016103001137034 9709674 26 18266743660903231078 > <PUBCHEM_SHAPE_MULTIPOLES> 382.32 7.03 2.95 0.63 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 855.698 > <PUBCHEM_SHAPE_VOLUME> 206.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043596: 1,6-Dibromopyrene
