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Showing structure for CHEM045394: 12H-phthaloperin-12-one
81344 -OEChem-10101916223D 31 35 0 0 0 0 0 0 0999 V2000 -1.5834 -2.7001 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -0.6435 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 1.7119 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 -0.9761 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 0.6854 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 0.1059 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 0.7135 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 1.4330 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -0.1389 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -2.2882 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 1.7781 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -1.4641 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 2.4988 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 -0.9225 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 0.9493 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 -2.5272 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 2.2578 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 1.4774 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 0.1404 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -3.1441 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 2.8058 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 -1.6811 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 3.5244 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 -1.9494 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 0.7872 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -3.5488 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 3.0917 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1981 2.2839 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 -0.0644 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 15 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 81344 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.57 10 0.54 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 -0.24 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 -0.63 30 0.15 31 0.15 4 0.12 5 0.42 7 0.09 8 0.09 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 5 2 5 7 8 10 rings 6 2 3 4 5 6 9 rings 6 4 6 11 12 14 18 rings 6 6 9 11 15 17 19 rings 6 7 8 13 16 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> 1 > <PUBCHEM_CONFORMER_ID> 00013DC000000001 > <PUBCHEM_MMFF94_ENERGY> 72.6764 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.735 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17762336912061543374 10608611 8 18409446990107218757 10616163 171 18267024040541903527 10967382 1 18410574002647870400 1100329 8 16462762417771061659 11370993 70 18410570729571541585 11471102 20 18410571773428001068 11578080 2 13841709598320125892 11680986 33 18335711554278869411 12107183 9 17837497345414028849 12403259 226 18263358092802571661 12403259 415 18113898205128060837 12553582 1 18193829341549956934 12788726 201 17560251231778262913 13140716 1 18337945796619455792 13583140 156 16878488116573583281 138480 1 17978228262174344930 14178342 30 18123171657562502402 14790565 3 18120099639513809172 15196674 1 18410856551392746343 15442244 35 18267868289441504512 15475509 8 17340153064377580868 15536298 74 18341612603051605300 16945 1 18410856530002299392 17492 89 18411699898318690535 1813 80 17022625264643248261 19591789 44 18337108943336851719 200 152 18131345315703556325 20645477 70 18342739593838092855 21267235 1 18339369573566841958 21421861 104 17968648303708544714 21452121 103 18341603833356186744 221490 88 18408612456423673987 23227448 37 18340485663952854319 2334 1 18194683898217684672 23366157 5 18113620079930110186 23558518 356 17971191679914328426 23559900 14 18342173324249517282 2748010 2 18265901439628555318 335352 9 18338516327000341502 33824 294 18409728478380210088 34934 24 18412821417321110454 350125 39 18338239258950635705 3545911 37 18410576214276699841 4214541 1 18410573955503723269 474 4 17894916286204839236 495365 180 17632283614653100784 5104073 3 18409450276084112321 543358 83 18340210695782836656 59755656 215 18412548691809843630 69090 78 18411416224365281087 7364860 26 18412545401363812574 77779 3 18410576175996339185 7832392 63 18411979182845359510 8272917 22 18412831269749188846 9709674 26 18410579500085190207 9981440 41 17976535341048757272 > <PUBCHEM_SHAPE_MULTIPOLES> 416.34 8.7 2.9 0.6 4.81 0.41 0 -1.8 0 -1.83 0 -0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 977.18 > <PUBCHEM_SHAPE_VOLUME> 209.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045394: 12H-phthaloperin-12-one
