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Showing structure for #
65110 -OEChem-10221922283D 37 38 0 1 0 0 0 0 0999 V2000 4.8194 1.2016 -0.3365 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -0.6039 1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -2.4369 -1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 -3.2254 0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 0.0024 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 2.1845 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 2.0173 -1.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 0.7596 -0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 0.1604 -0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 -0.1597 0.3411 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 1.8159 0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 -1.6899 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 2.3953 -0.2868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -1.4394 -0.7548 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6330 -1.8863 -0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4724 -1.1251 0.5202 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8209 -0.9487 0.9897 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5503 0.3360 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 -0.4277 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 1.2022 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 0.8056 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 1.0624 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -0.5447 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -1.8690 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -2.0213 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 -1.4503 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 0.9741 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 0.9031 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -3.2415 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -3.4662 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 1.6924 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 -2.5106 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -1.8818 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 2.9632 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 2.7534 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 3.1666 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 2.6325 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 22 2 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65110 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 36 26 22 60 38 63 41 52 8 24 32 42 18 50 29 53 43 56 35 19 11 48 64 21 58 65 39 59 14 40 2 44 55 33 16 6 23 51 62 49 25 61 45 15 1 57 47 46 12 31 34 7 5 17 13 37 20 28 3 30 9 10 54 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 1.51 10 0.05 11 -0.57 12 -0.88 13 -0.8 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 -0.07 2 -0.56 20 0.04 21 0.14 22 0.72 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.4 34 0.5 35 0.5 36 0.37 37 0.37 4 -0.68 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 12 cation 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 20 cation 4 1 6 7 8 anion 5 10 11 19 20 21 rings 5 2 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000FE5600000004 > <PUBCHEM_MMFF94_ENERGY> 10.9866 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.249 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18342177773550896920 10670039 82 18339369574157984580 10759866 29 18340763754400740627 11796584 16 10591770861117633017 12173636 292 18193837270265164350 12633257 1 16081370799534548020 12788726 201 17247810967451952530 12824470 246 10519718769233231910 14341114 328 17458059387182424880 14528608 73 18342171167975565573 15183329 4 18341343202235435182 15961568 22 18113901516031316973 17980427 23 17168716343955201823 193927 3 10663819723534618396 19784866 140 15698002907445765691 21524375 3 18408605877097954162 21637258 2 12391509750466318964 22620623 9 16915929867427934007 23227448 37 18187648050075627677 23559900 14 18126276446498092043 2838139 119 18410568492168348308 3472631 163 18187080603766396101 351380 3 10303816475580936492 4325135 7 18333450967647690895 474 4 17967819353208125256 5104073 3 18188776029300478225 67856867 119 18336818689521315658 81539 233 18409166584767515746 8863177 126 11527078197240257949 9981440 41 18261394480978570714 > <PUBCHEM_SHAPE_MULTIPOLES> 389.72 11.84 2.72 1.03 1.35 0.82 0.07 -9.7 2.23 0.68 0.39 0.75 0.1 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 806.092 > <PUBCHEM_SHAPE_VOLUME> 226 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xab4d0444>