PC-Compounds ::= { { id { id cid 71482 }, 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 }, element { cl, s, p, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 12, 12, 13, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 16, 3, 12, 5, 6, 8, 13, 14, 18, 19, 14, 11, 12, 14, 11, 17, 13, 20, 21, 15, 16, 22, 17, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, 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 }, conformers { { x { { 53412, 10, -4 }, { -16785, 10, -4 }, { -36069, 10, -4 }, { 26375, 10, -4 }, { -45918, 10, -4 }, { -36206, 10, -4 }, { 7353, 10, -4 }, { -41051, 10, -4 }, { 695, 10, -3 }, { 15725, 10, -4 }, { 167, 10, -2 }, { -6598, 10, -4 }, { 28116, 10, -4 }, { 128, 10, -2 }, { 39789, 10, -4 }, { 39365, 10, -4 }, { 27282, 10, -4 }, { -59378, 10, -4 }, { -31863, 10, -4 }, { -701, 10, -3 }, { -10603, 10, -4 }, { 4889, 10, -3 }, { 26517, 10, -4 }, { -64669, 10, -4 }, { -64209, 10, -4 }, { -59799, 10, -4 }, { -35766, 10, -4 }, { -355, 10, -2 }, { -2094, 10, -3 } }, y { { 23402, 10, -4 }, { -4138, 10, -4 }, { -521, 10, -4 }, { -2062, 10, -3 }, { 3534, 10, -4 }, { 12823, 10, -4 }, { -33271, 10, -4 }, { -12579, 10, -4 }, { -10094, 10, -4 }, { 12884, 10, -4 }, { -337, 10, -4 }, { -7443, 10, -4 }, { -6976, 10, -4 }, { -22298, 10, -4 }, { 12, 10, -4 }, { 13804, 10, -4 }, { 19677, 10, -4 }, { 6923, 10, -4 }, { 25219, 10, -4 }, { 988, 10, -4 }, { -16297, 10, -4 }, { -5068, 10, -4 }, { 30392, 10, -4 }, { 8516, 10, -4 }, { -1224, 10, -4 }, { 1611, 10, -3 }, { 26758, 10, -4 }, { 33249, 10, -4 }, { 25506, 10, -4 } }, z { { 3973, 10, -4 }, { 7218, 10, -4 }, { -301, 10, -4 }, { 29, 10, -2 }, { 11986, 10, -4 }, { -9587, 10, -4 }, { -308, 10, -4 }, { -7843, 10, -4 }, { -3461, 10, -4 }, { -4238, 10, -4 }, { -2244, 10, -4 }, { -7277, 10, -4 }, { 1556, 10, -4 }, { -352, 10, -4 }, { 3621, 10, -4 }, { 1689, 10, -4 }, { -2179, 10, -4 }, { 911, 10, -3 }, { -4265, 10, -4 }, { -14242, 10, -4 }, { -12309, 10, -4 }, { 6614, 10, -4 }, { -3797, 10, -4 }, { 18537, 10, -4 }, { 3656, 10, -4 }, { 3211, 10, -4 }, { 5824, 10, -4 }, { -10725, 10, -4 }, { -4088, 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 "0001173A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 355666, 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 { 25499, 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 { "10411042 1 17834960772342677558", "12236239 1 17989487437225076031", "12403259 415 18260267412961637013", "12633257 1 17023186092719359497", "14123255 52 18339356474343564764", "14341114 176 18261398832006904289", "14790565 3 18263084465412138652", "15188451 53 15575281020913313353", "15475509 35 16588293935777887026", "18186145 218 18272092664681524687", "20157964 124 18339080394241234877", "21065199 12 18188494575624633705", "21524375 3 18199468934003718478", "21652331 79 18409730651713114389", "23402539 116 15267339609104470344", "23402655 69 18059856207415078510", "23559900 14 18122336887386932035", "293599 30 18338518655416207364", "474 4 18411142450043470811", "5104073 3 18188209780490751305", "633830 44 18273498970049747342", "7808743 9 18121778598206438288", "7970288 3 8646227916933247704", "8272917 22 18341619174288654495" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36127, 10, -2 }, { 1147, 10, -2 }, { 287, 10, -2 }, { 88, 10, -2 }, { 793, 10, -2 }, { 8, 10, -1 }, { 6, 10, -2 }, { -732, 10, -2 }, { 251, 10, -2 }, { -178, 10, -2 }, { -21, 10, -2 }, { 76, 10, -2 }, { -11, 10, -2 }, { 7, 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 { 717294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2194, 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, 70, 56, 77, 34, 68, 66, 38, 101, 17, 47, 20, 79, 62, 14, 49, 16, 57, 45, 18, 42, 78, 13, 76, 23, 99, 21, 60, 48, 41, 58, 69, 55, 80, 84, 67, 75, 43, 51, 22, 33, 19, 72, 100, 36, 31, 35, 24, 97, 98, 40, 95, 15, 30, 102, 94, 52, 88, 96, 89, 65, 53, 81, 37, 29, 44, 54, 32, 27, 25, 50, 91, 86, 93, 59, 63, 39, 26, 12, 28, 71, 46, 61, 10, 4, 90, 64, 6, 2, 92, 85, 7, 87, 8, 5, 3, 9, 74, 11, 73, 83, 82 } } } } }, 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 -0.62", "11 0.43", "12 0.53", "13 0.08", "14 0.78", "15 -0.15", "16 0.18", "17 0.16", "18 0.28", "19 0.28", "2 -0.48", "22 0.15", "23 0.15", "3 1.49", "4 -0.23", "5 -0.55", "6 -0.55", "7 -0.57", "8 -0.7", "9 -0.48" } }, { 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 { 5, 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 { "5", "1 10 acceptor", "1 7 acceptor", "1 8 acceptor", "5 4 9 11 13 14 rings", "6 10 11 13 15 16 17 rings" } } }, count { heavy-atom 19, 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 } } }