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Showing structure for #
439756 -OEChem-10081922593D 32 31 0 1 0 0 0 0 0999 V2000 -0.3716 -0.9039 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 3.0213 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 1.2054 -1.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -2.1498 1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 0.0287 -0.1171 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1845 0.8766 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 0.0070 0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0056 -1.0527 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 0.8756 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 -0.6677 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 0.8729 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 1.6883 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.7323 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 -2.0695 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 1.6355 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 1.3768 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 -0.5470 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -1.9181 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 -0.6126 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -1.4055 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 1.6420 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 0.2271 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 1.3362 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 0.0867 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -1.4512 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -1.1290 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 1.5556 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 0.3087 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 -2.1357 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -1.3132 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -3.0478 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 3.5411 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 32 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M CHG 1 5 1 M END > <PUBCHEM_COMPOUND_CID> 439756 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 10 8 4 9 6 3 7 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.43 10 0.5 11 0.06 12 0.66 13 0.66 14 0.06 2 -0.65 3 -0.57 32 0.5 4 -0.57 5 -1.01 6 0.5 7 0.28 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 12 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0006B5CC00000002 > <PUBCHEM_MMFF94_ENERGY> 44.1107 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17688030812433054093 100427 49 17978514465967505697 10702982 57 18044642123097879627 11206711 2 18340210807573182436 12138202 97 18341611469259334758 12423570 1 12624913340033814539 12716758 59 18270396075406010554 12932764 1 18261123967259162392 13898156 1 17751332063291958344 14817 1 15684968137232722271 15490181 8 18122908629148541955 15775835 57 17895474717815826372 15852999 172 17843385311695268630 16945 1 18272359845980557453 17954114 43 17687739441988876567 18534176 82 18411699898133216828 20645476 183 17534088309829710350 20711985 344 18411136965227847891 20871998 184 18270134481790675931 21061003 4 17612046162292974571 21501502 16 18408882945332619964 21524375 3 18120650223875985809 23402539 116 18268687464364535021 23419403 2 16841030036158862667 23557571 272 18341331201458896112 23559900 14 17986384491981456594 25 1 17548997558432015341 2748010 2 18055059128135065177 305870 269 17688301287919619384 3060560 45 17832417601408938373 353137 74 17972040498711678236 74978 22 18335705975559216534 81228 2 18411983593692285873 > <PUBCHEM_SHAPE_MULTIPOLES> 259.66 4.36 2.6 1.23 3.54 0.81 0.05 -0.4 -0.71 -2.51 -0.17 0.01 -0.33 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 497.67 > <PUBCHEM_SHAPE_VOLUME> 160 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xb3c6bc28>
