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Showing structure for CDB005879 (Ethyl-4-H-cyclopenta[d e f] phenanthreneg)
6455107 -OEChem-12282221593D 31 34 0 0 0 0 0 0 0999 V2000 -0.1070 -0.3548 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 0.0384 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 -1.7310 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 -2.3252 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 -1.0560 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 0.5360 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 1.3727 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -0.0658 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -2.3147 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 1.9121 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 -1.4738 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 2.3252 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -0.8443 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 0.7631 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 1.5830 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 0.4828 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 1.1520 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 -2.8643 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -2.9524 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 -3.3914 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 2.6780 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 -1.9316 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 3.3868 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 -1.6722 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 0.2031 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 1.6605 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 2.5915 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 0.6681 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 1.7486 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 1.7452 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 0.2661 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6455107 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 27 0.15 28 0.15 3 -0.14 4 0.29 5 -0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 17 hydrophobe 5 1 2 3 4 5 rings 6 1 2 6 7 10 12 rings 6 1 3 6 8 9 11 rings 6 2 5 7 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00627F4300000001 > <PUBCHEM_MMFF94_ENERGY> 64.2882 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.728 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18337944679532709514 10411042 1 17041481610557242435 10608611 8 18338797943405134384 10693767 8 17986378998022278383 10863032 1 18341051903682178610 10967382 1 18411140190774511394 11132069 177 18412260653484885520 11471102 20 18411134701727237893 11680986 33 18410582751312012914 12011746 2 18339364059071018172 12236239 1 17632295628225260105 12382932 28 18412267254612307658 12654215 9 18409162186520356212 12730499 353 18043523920817118381 13132413 78 18339365278567696332 13140716 1 18411420656439176170 13221675 6 18411421691542215754 13380535 76 18411981347208430119 13583140 156 16950277408320778401 13897977 150 18411418418914234273 14790565 3 18267605536286116880 14911166 2 18411702049779833524 15196674 1 18411139173104639034 15536298 74 18272373087739108504 16945 1 18339649931930852210 18186145 218 18341902882690245285 18219364 16 18336557061983670433 193761 8 17547292662768761610 200 152 17846774092141217933 20588541 1 18410859841005366212 21267235 1 18339091483024380074 21501502 16 18266178507594397294 2334 1 18195530513296333546 23402539 116 18342729724456862262 23402655 69 18269825446700164093 23463225 33 18408887369101442608 23493267 7 17821447967203501729 23559900 14 18271530875339931564 238 59 17757226507006744117 25 1 18336257956050100031 2748010 2 18268153226230355942 335352 9 18338800005258403686 34934 24 18410285913358226986 350125 39 18121508117997423449 4072396 5 18191285122749750888 5104073 3 18410576218845825330 528886 8 18412260649047512898 53812653 166 18413389851673423376 57005193 9 18410847737798062664 69090 78 18411978061890550239 7364860 26 18270121189083692374 7832392 63 18341049704563919019 8809292 202 18334583455327743770 9709674 26 18341056297428961038 > <PUBCHEM_SHAPE_MULTIPOLES> 349.85 6.09 2.6 0.7 1.53 0.4 -0.05 -1.53 -0.88 -0.01 0.03 0.28 -0.08 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 809.085 > <PUBCHEM_SHAPE_VOLUME> 167.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005879 (Ethyl-4-H-cyclopenta[d e f] phenanthreneg)
