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Showing structure for #
439279 -OEChem-09032121153D 29 29 0 1 0 0 0 0 0999 V2000 -2.8430 0.1978 -0.4044 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -0.6691 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 2.1755 -0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 0.6036 -0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -0.6197 -1.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 1.8221 1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -3.3593 0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 1.1869 0.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 -1.2367 0.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 0.2091 -1.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 1.2378 -0.5857 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1816 -0.1695 -0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6270 1.6671 0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0060 -1.1387 -0.1093 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4710 0.6151 0.6044 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4820 -2.5220 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 1.2666 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -0.1443 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 2.6372 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 -1.2564 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.8725 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -2.4718 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -2.9756 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 2.0589 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -1.3927 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 2.5816 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 -4.2311 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 1.1694 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 -1.7492 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439279 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 4 6 8 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 1.51 10 -0.7 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 2 -0.56 24 0.4 25 0.4 26 0.4 27 0.4 28 0.5 29 0.5 3 -0.68 4 -0.55 5 -0.68 6 -0.68 7 -0.68 8 -0.77 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0006B3EF00000001 > <PUBCHEM_MMFF94_ENERGY> 4.5477 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.11 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18334577949242811294 12138202 97 18046629185670255020 12423570 1 14884534078996543898 12716301 132 17835229430898652344 14817 1 14801005623358394984 15001771 113 17762057640486503274 15852999 172 18127121112077923608 16945 1 18263084331502429556 18186145 218 18335991929717637132 20645477 70 18201993335781805111 20820808 20 18409173233292493944 21160774 45 17830734618753536311 22112679 90 17693107266493260762 2255824 54 18410854347831956525 22802520 49 17751358383184221157 23388829 49 17977384932761261634 23402539 116 18199197200508818030 23419403 2 15025220929392247837 23552423 10 18411700946184455609 25 1 18261684700407955245 257057 1 17615392672066532482 2748010 2 18263371458634963770 2871803 45 18266453403277816495 3060560 45 18188198888062960613 4175511 335 18261388897462855487 6338986 31 17761479305812898323 7364860 26 18339632348224031139 8030462 33 18201430402955842605 81228 2 17113811895582500131 > <PUBCHEM_SHAPE_MULTIPOLES> 280.3 4.84 2.71 1.19 4.34 1.79 -0.05 -0.76 -1.74 -1.8 0.67 0.12 -0.32 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 548.294 > <PUBCHEM_SHAPE_VOLUME> 168.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xb18b1c24>
