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Showing structure for CDB005908 (1-Ethylbenzo[a]anthracene)
22076226 -OEChem-12282222043D 36 39 0 0 0 0 0 0 0999 V2000 1.5588 -0.1653 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -0.2997 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -1.5953 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 1.0765 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 -1.3342 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 0.7946 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 0.6330 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -0.6658 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -1.7621 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 -2.7227 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -2.5945 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -1.2381 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 0.0004 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 1.7368 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 -0.8342 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 3.5480 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 1.5560 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9632 0.2709 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 1.8272 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -2.7696 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 2.5837 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 2.5842 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 -3.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -3.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 2.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 -2.1357 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 0.0549 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 2.7518 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 -1.8311 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 3.5736 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 4.5076 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 3.5731 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0912 2.4182 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0397 0.1276 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 13 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 22 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22076226 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 10 0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 19 -0.15 20 -0.15 21 0.15 22 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 35 0.15 36 0.15 4 -0.14 6 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 18 hydrophobe 6 1 2 3 5 11 12 rings 6 1 4 5 13 14 15 rings 6 2 3 6 7 8 9 rings 6 7 8 16 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0150DB4200000001 > <PUBCHEM_MMFF94_ENERGY> 90.8875 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17762338015741518406 10608611 8 18408884018968955405 10616163 171 18339924913202276703 10967382 1 18338798896940426662 1100329 8 18410853296029218714 11370993 70 18339075007476909776 11471102 20 18410853239645978582 11578080 2 16771534346799770898 12173636 292 18050565436965468452 12403259 226 18262232218628434173 12403260 363 18339349885394344734 13140716 1 18336542841030416210 13583140 156 17168686627097235307 138480 1 18194401083100732674 14466204 15 18337100177678100008 14790565 3 18336554905968837588 14866123 147 16610825960539819138 15196674 1 18410573967971789830 15442244 35 18123751954641016155 15536298 74 18342458101676335415 1601671 61 18409730621542497476 16945 1 18410575101927805350 17492 89 18411981403133383975 18186145 218 18201168697164689921 18681886 176 18343014502347962490 19591789 44 18339643476811342587 200 152 18131627872837893699 20510252 161 17909274915925960193 21033648 29 17458330941106623901 21267235 1 18339369577777406734 21421861 104 17680707012814853898 21524375 3 18334295383207439163 21709351 56 18412255130109457447 221490 88 18409175402272148987 23227448 37 18341330076066760175 2334 1 18194683906660004168 23402539 116 18272079483669473502 23558518 356 17828480602789298506 23559900 14 18413103948543173960 25 1 18408321064599572342 2748010 2 18049167957961014254 3004659 81 18188780449249606390 335352 9 18338797801718543846 345986 75 17244678102331155434 350125 39 18337676424407183596 3545911 37 18410576163111320365 3680242 22 18263081011724961906 4214541 1 18410855443433758177 474 4 18410011052552043929 5104073 3 18409730634216585579 5939293 188 18411415094947235216 6138700 20 18267308638819993318 6333272 397 18410292531786818091 6443956 14 18338240341092100748 7364860 26 18340206297599318398 7808743 9 17761773275266724336 7832392 63 18412258446009066134 8272917 22 18341899532832142759 9709674 26 18411143532549835151 9981440 41 17761203715400293912 9999458 23 18335140903470107566 > <PUBCHEM_SHAPE_MULTIPOLES> 411.59 8.6 3.21 0.62 5.03 0.97 0 2.5 0 -2.14 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 937.633 > <PUBCHEM_SHAPE_VOLUME> 198.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005908 (1-Ethylbenzo[a]anthracene)
