PC-Compounds ::= { { id { id cid 25245585 }, 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 }, element { o, o, o, n, n, n, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 19 }, aid2 { 12, 13, 11, 28, 14, 30, 12, 15, 16, 10, 26, 27, 16, 17, 15, 19, 18, 19, 18, 32, 33, 11, 13, 20, 12, 21, 22, 14, 23, 24, 25, 17, 29, 18, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 13, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 12, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 14, below 23, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -1949, 10, -3 }, { -20611, 10, -4 }, { -42415, 10, -4 }, { 3168, 10, -4 }, { -37847, 10, -4 }, { 16349, 10, -4 }, { 19939, 10, -4 }, { 42438, 10, -4 }, { 4658, 10, -3 }, { -27189, 10, -4 }, { -15807, 10, -4 }, { -951, 10, -3 }, { -31619, 10, -4 }, { -38932, 10, -4 }, { 15953, 10, -4 }, { 3925, 10, -4 }, { 23971, 10, -4 }, { 37699, 10, -4 }, { 33398, 10, -4 }, { -23006, 10, -4 }, { -8839, 10, -4 }, { -6647, 10, -4 }, { -37735, 10, -4 }, { -32503, 10, -4 }, { -48077, 10, -4 }, { -44967, 10, -4 }, { -34167, 10, -4 }, { -12889, 10, -4 }, { -4831, 10, -4 }, { -47043, 10, -4 }, { 37544, 10, -4 }, { 4307, 10, -3 }, { 56512, 10, -4 } }, y { { -4418, 10, -4 }, { 259, 10, -2 }, { -20639, 10, -4 }, { -1772, 10, -4 }, { 12148, 10, -4 }, { -17426, 10, -4 }, { 14396, 10, -4 }, { 6728, 10, -4 }, { -14201, 10, -4 }, { 4943, 10, -4 }, { 13727, 10, -4 }, { 5184, 10, -4 }, { -2008, 10, -4 }, { -15128, 10, -4 }, { 2836, 10, -4 }, { -13973, 10, -4 }, { -701, 10, -3 }, { -4748, 10, -4 }, { 15459, 10, -4 }, { -251, 10, -3 }, { 16415, 10, -4 }, { 11013, 10, -4 }, { 4618, 10, -4 }, { -22362, 10, -4 }, { -13649, 10, -4 }, { 5604, 10, -4 }, { 16735, 10, -4 }, { 30786, 10, -4 }, { -19873, 10, -4 }, { -29016, 10, -4 }, { 24535, 10, -4 }, { -22773, 10, -4 }, { -12326, 10, -4 } }, z { { 10122, 10, -4 }, { 637, 10, -4 }, { 1312, 10, -3 }, { 1548, 10, -4 }, { -16784, 10, -4 }, { -7296, 10, -4 }, { 8431, 10, -4 }, { 29, 10, -2 }, { -7937, 10, -4 }, { -10048, 10, -4 }, { -5067, 10, -4 }, { 5995, 10, -4 }, { 2763, 10, -4 }, { 524, 10, -4 }, { 2914, 10, -4 }, { -4631, 10, -4 }, { -2634, 10, -4 }, { -2522, 10, -4 }, { 7964, 10, -4 }, { -16941, 10, -4 }, { -13078, 10, -4 }, { 14824, 10, -4 }, { 9031, 10, -4 }, { -4596, 10, -4 }, { -5294, 10, -4 }, { -19988, 10, -4 }, { -25105, 10, -4 }, { 3965, 10, -4 }, { -6963, 10, -4 }, { 11399, 10, -4 }, { 12221, 10, -4 }, { -11987, 10, -4 }, { -7733, 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 "0181379100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 401197, 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 { 71298, 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 18340483383240888728", "11089746 13 15140680306723872174", "11615757 297 17847061086177277746", "12032990 46 18342745096155279418", "12236239 1 16415478259753008171", "12403259 226 18412824685828198008", "12403259 415 18411419535695544960", "12916754 54 18341899601277189458", "13296908 3 18411134749225001161", "13583140 156 17678709380638938840", "14289901 80 17676490544572688794", "15219456 202 18411978070216708241", "16945 1 18201714033699998822", "17844478 74 18413110580210081761", "18186145 218 18410573959534686808", "19141452 34 18269280217908744163", "19422 9 15123503748368813197", "200 152 17561073688124202733", "20645477 56 18042404643311898757", "20645477 70 18060129908284822934", "20681677 76 18409442600692931200", "21065201 7 17894905222273944418", "21079973 296 18261674878250571403", "221490 88 18342461417849932902", "23402539 116 18040428910567649335", "23557571 272 18260269646639789557", "23559900 14 18261104128652221770", "2871803 45 18409161134554269855", "296302 2 11169917190800856538", "3268164 11 17531237383769458287", "4028521 119 18188759540578585317", "474 4 16054598851176477832", "5104073 3 18342457015392235442", "77492 1 16343984719121792280", "9709674 26 18198622142541286383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34352, 10, -2 }, { 863, 10, -2 }, { 205, 10, -2 }, { 107, 10, -2 }, { 152, 10, -2 }, { 25, 10, -2 }, { -9, 10, -2 }, { -181, 10, -2 }, { -25, 10, -2 }, { -72, 10, -2 }, { 5, 10, -2 }, { -78, 10, -2 }, { 2, 10, -2 }, { 185, 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 { 743113, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1857, 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 "2012.02.08" }, value ivec { 1, 9, 26, 43, 8, 20, 39, 13, 34, 10, 15, 36, 24, 41, 11, 38, 44, 2, 29, 31, 28, 6, 4, 22, 33, 5, 27, 42, 14, 25, 45, 7, 40, 18, 30, 3, 23, 12, 17, 21, 37, 32, 16, 35, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 0.27", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.41", "19 0.47", "2 -0.68", "26 0.36", "27 0.36", "28 0.4", "29 0.15", "3 -0.68", "30 0.4", "31 0.15", "32 0.4", "33 0.4", "4 0.05", "5 -0.99", "6 -0.57", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { 3, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 cation", "1 5 donor", "1 9 donor", "3 4 6 16 cation", "3 7 8 19 cation", "3 8 9 18 cation", "5 1 10 11 12 13 rings", "5 4 6 15 16 17 rings", "6 7 8 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }