PC-Compounds ::= { { id { id cid 2712 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { cl, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 16, 3, 31, 6, 8, 9, 11, 11, 21, 7, 10, 9, 12, 11, 22, 23, 13, 14, 15, 16, 24, 17, 25, 18, 26, 19, 27, 17, 28, 20, 29, 20, 30, 32, 33, 34, 35 }, order { single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -1822, 10, -4 }, { -8798, 10, -4 }, { 631, 10, -4 }, { 27934, 10, -4 }, { 27952, 10, -4 }, { -3358, 10, -4 }, { 4297, 10, -4 }, { 13804, 10, -4 }, { 19452, 10, -4 }, { -18018, 10, -4 }, { 23604, 10, -4 }, { -1429, 10, -4 }, { 25594, 10, -4 }, { -26532, 10, -4 }, { -22908, 10, -4 }, { 5417, 10, -4 }, { 18856, 10, -4 }, { -40243, 10, -4 }, { -3662, 10, -3 }, { -45287, 10, -4 }, { 37472, 10, -4 }, { 1468, 10, -3 }, { 16, 10, -1 }, { -11623, 10, -4 }, { 3588, 10, -3 }, { -22728, 10, -4 }, { -1626, 10, -3 }, { 23676, 10, -4 }, { -46991, 10, -4 }, { -40549, 10, -4 }, { -10956, 10, -4 }, { -55962, 10, -4 }, { 33005, 10, -4 }, { 40607, 10, -4 }, { 46538, 10, -4 } }, y { { -45411, 10, -4 }, { 28392, 10, -4 }, { 18251, 10, -4 }, { 4139, 10, -4 }, { 23484, 10, -4 }, { 5421, 10, -4 }, { -5779, 10, -4 }, { 22514, 10, -4 }, { -5683, 10, -4 }, { 4361, 10, -4 }, { 16787, 10, -4 }, { -18851, 10, -4 }, { -19097, 10, -4 }, { 1196, 10, -4 }, { 6557, 10, -4 }, { -30296, 10, -4 }, { -30419, 10, -4 }, { 203, 10, -4 }, { 5564, 10, -4 }, { 2387, 10, -4 }, { 16281, 10, -4 }, { 33441, 10, -4 }, { 19049, 10, -4 }, { -19343, 10, -4 }, { -19371, 10, -4 }, { -521, 10, -4 }, { 9046, 10, -4 }, { -39966, 10, -4 }, { -227, 10, -3 }, { 7265, 10, -4 }, { 27542, 10, -4 }, { 1614, 10, -4 }, { 7395, 10, -4 }, { 22844, 10, -4 }, { 13549, 10, -4 } }, z { { -5106, 10, -4 }, { 8228, 10, -4 }, { 6506, 10, -4 }, { 3305, 10, -4 }, { -9232, 10, -4 }, { 2764, 10, -4 }, { 1376, 10, -4 }, { 10556, 10, -4 }, { 3656, 10, -4 }, { 236, 10, -4 }, { 911, 10, -4 }, { -2223, 10, -4 }, { 6311, 10, -4 }, { 1072, 10, -3 }, { -12558, 10, -4 }, { -962, 10, -4 }, { 4094, 10, -4 }, { 8357, 10, -4 }, { -14919, 10, -4 }, { -4461, 10, -4 }, { -17559, 10, -4 }, { 1043, 10, -3 }, { 20713, 10, -4 }, { -5914, 10, -4 }, { 9757, 10, -4 }, { 20756, 10, -4 }, { -20787, 10, -4 }, { 5957, 10, -4 }, { 16499, 10, -4 }, { -24901, 10, -4 }, { 17677, 10, -4 }, { -6301, 10, -4 }, { -22156, 10, -4 }, { -25746, 10, -4 }, { -12044, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000A9800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 791326, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30455, 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 { "10064457 181 18196945589309534257", "10165383 225 18263375848176469157", "10967382 1 18412539903352233618", "1100329 8 18339915000575909354", "11582403 64 16597245167039629381", "12553582 1 17981048505426156283", "12730499 353 18336828684553362609", "13140716 1 18339632442913999466", "13149001 5 17912098444712331692", "13583140 156 16734083726579634074", "13681431 1 18120653526600211462", "13836976 161 18335976523659273414", "14790565 3 18340221776751968768", "15309172 13 18338519763027133481", "16945 1 18339358565549467986", "17134986 127 18189338034102871404", "17138139 8 17554855005393615423", "18186145 218 18200876300276601697", "19591789 44 18266746976528423306", "20645477 70 18335128757782616119", "22112679 90 17417804003258012769", "2255824 54 18338798909841568606", "23114952 82 18042401344302313893", "2334 1 18267578194434035634", "23388829 49 18127399056121810658", "23419403 2 17320475263968814258", "23558518 356 18117848689681123009", "23559900 14 18191576472093664627", "238 59 18118651466555582591", "2748010 2 18267306628115350762", "3060560 45 18260553363589870796", "3729539 64 18119278124186634974", "394222 165 18040713697233450552", "458136 41 18337123323035240187", "46194498 28 17970330543724968669", "58779409 8 18193846074446799070", "59682541 52 17979598349164237293", "633830 44 17987809625774173745", "77492 1 17489298686128970329", "81228 2 17255961702354917890", "8272917 22 18339927013635943533" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41323, 10, -2 }, { 628, 10, -2 }, { 423, 10, -2 }, { 124, 10, -2 }, { 493, 10, -2 }, { 455, 10, -2 }, { -35, 10, -2 }, { -258, 10, -2 }, { -147, 10, -2 }, { -326, 10, -2 }, { -26, 10, -2 }, { 1, 10, -1 }, { -57, 10, -2 }, { -74, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 89039, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2268, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.14", "10 0.03", "11 0.6", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 0.25", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.49", "30 0.15", "31 0.4", "32 0.15", "4 -0.66", "5 -0.7", "6 0.07", "7 0.01", "8 0.43", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 10, -1 } }, { 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 { "6", "1 2 anion", "1 4 acceptor", "3 4 5 11 cation", "6 10 14 15 18 19 20 rings", "6 7 9 12 13 16 17 rings", "7 3 4 6 7 8 9 11 rings" } } }, count { heavy-atom 21, 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 } } }