PC-Compounds ::= { { id { id cid 66424911 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14 }, aid2 { 15, 11, 6, 15, 16, 6, 7, 8, 10, 9, 17, 11, 18, 12, 16, 13, 19, 12, 20, 14, 21, 15, 22 }, order { single, single, double, single, triple, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, conformers { { x { { 39315, 10, -4 }, { -2761, 10, -3 }, { 1848, 10, -3 }, { -38366, 10, -4 }, { -2041, 10, -4 }, { 12322, 10, -4 }, { -991, 10, -3 }, { -802, 10, -3 }, { -23756, 10, -4 }, { 18926, 10, -4 }, { -21867, 10, -4 }, { -29735, 10, -4 }, { 32739, 10, -4 }, { 39432, 10, -4 }, { 31909, 10, -4 }, { -31819, 10, -4 }, { -5281, 10, -4 }, { -2069, 10, -4 }, { 13667, 10, -4 }, { -40516, 10, -4 }, { 38277, 10, -4 }, { 50206, 10, -4 } }, y { { -18319, 10, -4 }, { 2802, 10, -3 }, { -6005, 10, -4 }, { -27954, 10, -4 }, { 3618, 10, -4 }, { 285, 10, -3 }, { -7698, 10, -4 }, { 15684, 10, -4 }, { -6949, 10, -4 }, { 10749, 10, -4 }, { 16432, 10, -4 }, { 5116, 10, -4 }, { 9482, 10, -4 }, { 479, 10, -4 }, { -6963, 10, -4 }, { -18541, 10, -4 }, { -17124, 10, -4 }, { 24612, 10, -4 }, { 17731, 10, -4 }, { 5862, 10, -4 }, { 1549, 10, -3 }, { -585, 10, -4 } }, z { { -15235, 10, -4 }, { -7993, 10, -4 }, { -5949, 10, -4 }, { 5277, 10, -4 }, { 633, 10, -4 }, { 2202, 10, -4 }, { 2772, 10, -4 }, { -3006, 10, -4 }, { 1274, 10, -4 }, { 11472, 10, -4 }, { -4507, 10, -4 }, { -2366, 10, -4 }, { 1244, 10, -3 }, { 4225, 10, -4 }, { -4721, 10, -4 }, { 3483, 10, -4 }, { 5655, 10, -4 }, { -477, 10, -3 }, { 17906, 10, -4 }, { -3571, 10, -4 }, { 19592, 10, -4 }, { 4909, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F5904F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 382833, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20298, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18341884186956529976", "10922523 26 18343298167441249004", "11543360 7 18115608001480153670", "11796584 16 18191868912713446550", "12032990 46 18339928211330698803", "12363563 72 18043536233850240867", "12500047 106 18191017907001321636", "12623949 98 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38 18059842940039607288", "23557571 272 18410288129387518721", "23559900 14 18268709403811759294", "2748010 2 18271799116662404252", "2871803 45 18408880767494706615", "31174 14 17845373413248810000", "474 4 14906460200786422218", "5104073 3 18342733010148899530", "6049 1 18343868813960402848", "621550 34 18056473078803316536", "7615 1 16950278503452821996", "77492 1 16660642929965995328", "81228 2 18259988197454183177", "8809292 202 18341336574146238446", "9709674 26 18342450422290374766" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31391, 10, -2 }, { 768, 10, -2 }, { 242, 10, -2 }, { 108, 10, -2 }, { 211, 10, -2 }, { 39, 10, -2 }, { 4, 10, -2 }, { 327, 10, -2 }, { 24, 10, -2 }, { -229, 10, -2 }, { 33, 10, -2 }, { 76, 10, -2 }, { 1, 10, -2 }, { 235, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 675546, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1741, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 6, 3, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "10 -0.15", "11 0.19", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.49", "16 0.48", "17 0.15", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "22 0.15", "3 -0.62", "4 -0.56", "6 0.31", "7 -0.15", "8 -0.15", "9 0.07" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 3 acceptor", "1 4 acceptor", "6 3 6 10 13 14 15 rings", "6 5 7 8 9 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }