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Showing structure for CHEM020360: 9,10-Dihydrobenzo[a]pyren-7(8H)-one
95717 -OEChem-10091914493D 35 39 0 0 0 0 0 0 0999 V2000 -4.1816 -1.9427 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 0.7750 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 0.9786 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 -0.1480 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 1.9494 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 -0.5378 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 1.5887 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 0.0183 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -1.4560 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 0.3901 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -1.6371 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 -0.7946 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 1.3128 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 -1.1097 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 2.2537 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -2.5610 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 2.4192 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 -2.3909 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 1.4665 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 -0.9273 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 0.3530 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 2.7642 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 2.3182 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 1.3638 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 2.4447 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 0.6083 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6369 0.1196 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -2.6486 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 3.1582 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 -3.5734 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 3.4285 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 -3.2735 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 2.4573 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 -1.7829 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 0.4830 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 95717 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.06 11 -0.15 12 0.42 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.14 20 -0.15 21 -0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 5 0.14 6 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 6 2 3 4 6 9 11 rings 6 2 5 6 7 10 12 rings 6 3 4 8 13 15 17 rings 6 4 8 9 14 16 18 rings 6 8 13 14 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000175E500000001 > <PUBCHEM_MMFF94_ENERGY> 66.6685 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.596 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18412255138588797067 10411042 1 17545883728623163171 10616163 171 18412265060184946423 10863032 1 18412825759195339121 10906281 52 18336001821633786120 10967382 1 18410293571316538180 11471102 20 18410007732394566100 11578080 2 16880464879318686942 11806522 49 18409728499501683655 12011746 2 18409731759561092686 12107183 9 17692535516178198225 12403259 226 18339355383290334097 12403260 363 18338228387802411886 12838862 33 18338778075071383624 13132413 78 18413108338036953141 13140716 1 18338792313008821826 138480 1 18050286964540474178 13862211 1 18409725149801985898 14790565 3 18337117877333817780 15196674 1 18410856568245548422 15442244 35 18267585702268535873 15536298 74 18342176648158344598 1601671 61 18410856538497385912 16945 1 18265900348321759698 17492 89 18411700985003484135 19591789 44 18410855498803985990 200 152 18202559597091753005 20028762 73 18057320789310493199 20691752 17 17749109967440410650 20905425 154 18268430123088356038 21267235 1 18411145726945469694 21421861 104 17825385172318902602 221490 88 18408611378571511971 2334 1 18410572885718957654 23366157 5 18041564616143648818 23402539 116 18342450452719220670 23463225 33 18409166575929284500 23559900 14 18198056972327500262 2748010 2 18410295826406457766 335352 9 18338517413342113844 34934 24 18338230458287858883 350125 39 18411140264348339009 3680242 22 18262516962286267098 4214541 1 18411419497056734945 474 4 18186524327532535628 5104073 3 18410573985177838850 6138700 20 18338520729938301838 7364860 26 18340769243289329966 9709674 26 18410580590911996319 9981440 41 17400356149210492256 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 8.51 2.82 0.63 2.47 0.23 0.01 -0.59 0.06 -0.31 0.02 0.05 -0.03 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 992.81 > <PUBCHEM_SHAPE_VOLUME> 217.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020360: 9,10-Dihydrobenzo[a]pyren-7(8H)-one
