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Showing structure for CHEM016696: Ethebenecid
14604 -OEChem-10091911483D 32 32 0 0 0 0 0 0 0999 V2000 -1.7459 0.5052 -1.0956 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 1.9240 -1.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -0.2472 -2.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 -1.2457 -0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 0.6959 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 -0.2797 0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 -1.7158 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 0.4719 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 0.3246 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 -2.3911 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 1.2726 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 1.3027 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -0.7897 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 1.1614 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -0.9309 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 0.0447 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -0.1030 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 -2.2119 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -1.8267 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -0.1804 2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 1.1499 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7167 -2.0467 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 -2.2196 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 -3.4721 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 1.9955 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 0.6133 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 1.8253 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 2.1795 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -1.5612 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 1.9325 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -1.8163 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -1.3361 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14604 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 14 20 22 16 23 9 13 3 21 2 15 11 26 7 18 5 19 12 17 24 10 4 6 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 1.45 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.63 2 -0.65 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.5 4 -0.65 5 -0.57 6 -0.85 7 0.36 8 0.36 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 17 anion 6 9 12 13 14 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> 0000390C00000001 > <PUBCHEM_MMFF94_ENERGY> 29.1833 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.523 > <PUBCHEM_SHAPE_FINGERPRINT> 11046707 91 17822009856273841275 12251169 10 18412273834802891921 12491281 212 12823303389757789023 12500047 106 17604692370764801044 12507560 40 17560255660163311723 12633257 1 18340223933125419969 13214271 11 18131072636218481161 13296908 3 18187076240015981740 13675066 3 17703796920401883922 13705890 14 13406797752752142394 14123260 362 14261354656310634098 14178342 30 18338532884210433435 14289901 80 17821725048819123256 15309172 13 17846773010115460286 15534591 1 11599463377128793459 15653759 3 18040712563208810564 16752209 62 16081633574228829251 16945 1 18261394420806375348 18186145 218 17418367005056977124 200 152 17703210919517318991 20112054 13 17775568632563112768 20281475 54 18260835907939311778 20361792 2 16516257369704530367 20671657 53 15430592977946003399 21501502 16 18190193453779937725 23402539 116 14273726319019564102 23419403 2 17906714141019097925 27216 239 17775566438098529841 3286 77 18267027335018962763 4028521 119 11671785918855979035 5104073 3 18342730819958418418 568465 68 18130515226688657722 633830 44 17632579344963844452 > <PUBCHEM_SHAPE_MULTIPOLES> 325.24 7.99 1.84 1.54 5.37 0.5 0.47 1.03 -3.91 -1.64 -0.35 -1.18 -0.14 0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 650.688 > <PUBCHEM_SHAPE_VOLUME> 191.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016696: Ethebenecid
