PC-Compounds ::= { { id { id cid 70231149 }, 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 }, element { n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 8, 10, 10, 11, 10, 12, 27, 5, 6, 7, 18, 6, 19, 20, 21, 22, 8, 23, 24, 9, 11, 25, 26, 13, 14, 15, 28, 16, 29, 17, 30, 17, 31, 32 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 7202, 10, -4 }, { 6984, 10, -4 }, { -12796, 10, -4 }, { 32345, 10, -4 }, { 2288, 10, -3 }, { 34445, 10, -4 }, { 27665, 10, -4 }, { 20544, 10, -4 }, { 27711, 10, -4 }, { 1141, 10, -4 }, { 20332, 10, -4 }, { -22154, 10, -4 }, { -35333, 10, -4 }, { -1823, 10, -3 }, { -44589, 10, -4 }, { -27484, 10, -4 }, { -40664, 10, -4 }, { 39367, 10, -4 }, { 12955, 10, -4 }, { 2338, 10, -3 }, { 42715, 10, -4 }, { 32274, 10, -4 }, { 20985, 10, -4 }, { 36297, 10, -4 }, { 38422, 10, -4 }, { 25096, 10, -4 }, { -16936, 10, -4 }, { -38515, 10, -4 }, { -8218, 10, -4 }, { -54851, 10, -4 }, { -24459, 10, -4 }, { -47875, 10, -4 } }, y { { -4392, 10, -4 }, { -27409, 10, -4 }, { -14872, 10, -4 }, { 15379, 10, -4 }, { 25352, 10, -4 }, { 30057, 10, -4 }, { 6749, 10, -4 }, { -5436, 10, -4 }, { -16968, 10, -4 }, { -15593, 10, -4 }, { -27748, 10, -4 }, { -4472, 10, -4 }, { -7465, 10, -4 }, { 8806, 10, -4 }, { 2822, 10, -4 }, { 19091, 10, -4 }, { 16099, 10, -4 }, { 10363, 10, -4 }, { 26373, 10, -4 }, { 26946, 10, -4 }, { 34835, 10, -4 }, { 3415, 10, -3 }, { 12368, 10, -4 }, { 3906, 10, -4 }, { -17649, 10, -4 }, { -37241, 10, -4 }, { -23932, 10, -4 }, { -1777, 10, -3 }, { 11567, 10, -4 }, { 493, 10, -4 }, { 29426, 10, -4 }, { 24107, 10, -4 } }, z { { 2943, 10, -4 }, { -4193, 10, -4 }, { -3332, 10, -4 }, { -1891, 10, -4 }, { -7902, 10, -4 }, { 423, 10, -4 }, { 9489, 10, -4 }, { 4654, 10, -4 }, { 2189, 10, -4 }, { -1435, 10, -4 }, { -2262, 10, -4 }, { -1545, 10, -4 }, { 1909, 10, -4 }, { -3235, 10, -4 }, { 3674, 10, -4 }, { -147, 10, -3 }, { 1983, 10, -4 }, { -8444, 10, -4 }, { -3693, 10, -4 }, { -18604, 10, -4 }, { -4687, 10, -4 }, { 10212, 10, -4 }, { 1615, 10, -3 }, { 15634, 10, -4 }, { 3593, 10, -4 }, { -447, 10, -3 }, { -5314, 10, -4 }, { 3263, 10, -4 }, { -636, 10, -3 }, { 636, 10, -3 }, { -2887, 10, -4 }, { 3333, 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 "042FA46D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 54768, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "10382601 240 17967806176628555296", "10465860 228 18412265012686851736", "10498660 4 18266738167697874101", "10608611 8 18337388215322406595", "10616163 171 18337112392343303025", "10681291 71 18264782119427416148", "10871710 139 17762340618569814613", "11615756 256 18341616975650417097", "12173636 292 17980194506992101724", "12788726 201 16891751783185020430", "13583140 156 17387111131768254915", "138480 1 18194402195544455828", "14026960 21 18408326605170369435", "14123255 52 18267585886947270480", "14250199 8 18339917100677383735", "14415576 193 18412262822153271475", "14648413 74 18337391534942119754", "14787075 74 17827354690114020859", "15342168 16 18409730690314949301", "1601671 61 18339360743799636746", "17134986 127 18339084899350815636", "1741750 31 18124310768962937672", "1798214 55 18339922739748364832", "19591789 44 17473549530596446507", "20671657 1 18411705357052415886", "20681677 76 18189327983963580285", "21065198 57 18266742381588461475", "21524375 3 18263075686128843250", "2255824 54 18339080389255820754", "22854114 111 18411981330012626299", "23558518 356 18339347673613690838", "23559900 14 18266455413116405611", "2637199 183 18263093248413932844", "44154327 71 18409731806616205373", "474 4 18408317800244787075", "49207404 50 18261685851796788059", "5048184 11 18339926038061695548", "5104073 3 18334864883734898657", "5939293 188 18265890251170216362", "6333272 397 18408885161282680091", "7097593 13 17824523210874348946", "7364860 26 18411421674520485348", "7808743 9 17906451383331333848", "8199 26 18266177425442253068", "9709674 26 18409732820661237819", "9981440 41 18192987338780439922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33491, 10, -2 }, { 785, 10, -2 }, { 348, 10, -2 }, { 76, 10, -2 }, { 563, 10, -2 }, { 11, 10, -2 }, { -3, 10, -2 }, { 435, 10, -2 }, { -84, 10, -2 }, { -347, 10, -2 }, { 57, 10, -2 }, { -22, 10, -2 }, { 1, 10, -1 }, { -19, 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 { 714269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1815, 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 { 2, 23, 62, 51, 36, 57, 32, 11, 42, 28, 50, 22, 14, 27, 16, 18, 13, 59, 48, 46, 19, 54, 37, 20, 64, 34, 55, 33, 43, 38, 39, 4, 49, 44, 1, 29, 45, 58, 21, 35, 60, 5, 24, 17, 41, 9, 53, 61, 8, 40, 30, 6, 3, 63, 12, 56, 25, 15, 26, 47, 52, 31, 7, 10 } } } } }, 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 -0.62", "10 0.72", "11 0.16", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 0.1", "2 -0.62", "20 0.1", "21 0.1", "22 0.1", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "4 -0.19", "5 -0.2", "6 -0.2", "7 0.24", "8 0.17", "9 -0.15" } }, { 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 { 46, 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 { "5", "1 1 acceptor", "1 3 donor", "4 1 2 3 10 cation", "6 1 2 8 9 10 11 rings", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 6 } } }