PC-Compounds ::= { { id { id cid 3019900 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, o, o, o, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 2, 3, 4, 11, 49, 6, 7, 8, 9, 11, 10, 12, 14, 15, 24, 16, 17, 25, 18, 19, 26, 13, 13, 20, 21, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 22, 45, 23, 46, 23, 47, 48 }, order { single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -30594, 10, -4 }, { -35552, 10, -4 }, { -34239, 10, -4 }, { -34693, 10, -4 }, { 6624, 10, -4 }, { -7225, 10, -4 }, { 14764, 10, -4 }, { 12776, 10, -4 }, { -15786, 10, -4 }, { 29646, 10, -4 }, { -12987, 10, -4 }, { 9137, 10, -4 }, { -4947, 10, -4 }, { 21081, 10, -4 }, { 2132, 10, -3 }, { -13809, 10, -4 }, { -1357, 10, -3 }, { 36108, 10, -4 }, { 36367, 10, -4 }, { 17177, 10, -4 }, { -10575, 10, -4 }, { 11413, 10, -4 }, { -2435, 10, -4 }, { 5848, 10, -4 }, { -26304, 10, -4 }, { 3305, 10, -3 }, { 31909, 10, -4 }, { 18458, 10, -4 }, { 18859, 10, -4 }, { 18704, 10, -4 }, { 19223, 10, -4 }, { 32158, 10, -4 }, { -10972, 10, -4 }, { -23388, 10, -4 }, { -6838, 10, -4 }, { -10654, 10, -4 }, { -23044, 10, -4 }, { -6649, 10, -4 }, { 38217, 10, -4 }, { 45892, 10, -4 }, { 30142, 10, -4 }, { 30831, 10, -4 }, { 46382, 10, -4 }, { 38009, 10, -4 }, { 27911, 10, -4 }, { -20999, 10, -4 }, { 17727, 10, -4 }, { -6887, 10, -4 }, { -33541, 10, -4 } }, y { { -4241, 10, -4 }, { 8237, 10, -4 }, { -16475, 10, -4 }, { -1765, 10, -4 }, { 10899, 10, -4 }, { 953, 10, -3 }, { -432, 10, -4 }, { 24548, 10, -4 }, { 2182, 10, -3 }, { 1472, 10, -4 }, { -3176, 10, -4 }, { -13298, 10, -4 }, { -14691, 10, -4 }, { 27129, 10, -4 }, { 27165, 10, -4 }, { 30344, 10, -4 }, { 30415, 10, -4 }, { -437, 10, -3 }, { -4334, 10, -4 }, { -24813, 10, -4 }, { -27557, 10, -4 }, { -37518, 10, -4 }, { -38888, 10, -4 }, { 32736, 10, -4 }, { 20555, 10, -4 }, { 11617, 10, -4 }, { 2766, 10, -3 }, { 37037, 10, -4 }, { 20064, 10, -4 }, { 20557, 10, -4 }, { 37352, 10, -4 }, { 27068, 10, -4 }, { 40722, 10, -4 }, { 30971, 10, -4 }, { 26014, 10, -4 }, { 24327, 10, -4 }, { 35262, 10, -4 }, { 38814, 10, -4 }, { -15056, 10, -4 }, { 383, 10, -4 }, { -2149, 10, -4 }, { -1614, 10, -4 }, { 53, 10, -4 }, { -15094, 10, -4 }, { -25069, 10, -4 }, { -2993, 10, -3 }, { -46359, 10, -4 }, { -48792, 10, -4 }, { 7428, 10, -4 } }, z { { 403, 10, -4 }, { -8845, 10, -4 }, { -6479, 10, -4 }, { 14085, 10, -4 }, { 39, 10, -4 }, { 176, 10, -4 }, { -24, 10, -4 }, { -38, 10, -4 }, { 224, 10, -4 }, { -179, 10, -4 }, { 25, 10, -3 }, { 5, 10, -3 }, { 189, 10, -4 }, { -12726, 10, -4 }, { 12482, 10, -4 }, { -12424, 10, -4 }, { 12783, 10, -4 }, { -12843, 10, -4 }, { 12365, 10, -4 }, { -12, 10, -4 }, { 261, 10, -4 }, { 63, 10, -4 }, { 2, 10, -2 }, { -326, 10, -4 }, { 1967, 10, -4 }, { -278, 10, -4 }, { -11264, 10, -4 }, { -16696, 10, -4 }, { -20798, 10, -4 }, { 20821, 10, -4 }, { 16026, 10, -4 }, { 11057, 10, -4 }, { -10379, 10, -4 }, { -17749, 10, -4 }, { -19669, 10, -4 }, { 21425, 10, -4 }, { 15574, 10, -4 }, { 11964, 10, -4 }, { -12771, 10, -4 }, { -14348, 10, -4 }, { -21763, 10, -4 }, { 21425, 10, -4 }, { 13372, 10, -4 }, { 12578, 10, -4 }, { -151, 10, -4 }, { 1625, 10, -4 }, { 7, 10, -3 }, { 535, 10, -4 }, { -18468, 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 "002E147C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 133928, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 45753, 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 17761773266866719594", "10967382 1 18122342642642842199", "1100329 8 18339361993033772386", "11578080 2 16981760691200039513", "11680986 33 17761768464702321018", "12553582 1 18410297999238124227", "13140716 1 18267022941146294666", "14178342 30 18196929968355457280", "14223421 5 18265613169675939795", "14790565 3 18266484103029081004", "16945 1 18411139129896613690", "193761 8 17906452125774626147", "19591789 44 18265908027871439215", "20028762 73 17985836062827829167", "20510252 161 18343580733455912024", "20739085 24 18118994553012636665", "20905425 154 18053100623248478062", "21501502 16 17979075977048873495", "22182313 1 18122624955275397222", "2334 1 17978511167321930458", "23419403 2 16525469983790541870", "23559900 14 17623289369627230518", "238 59 17901908025064630327", "2748010 2 18122066673919752030", "350125 39 18121508109122886163", "352729 6 18338238274917730810", "589210 1 17978508633307134555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45957, 10, -2 }, { 51, 10, -1 }, { 491, 10, -2 }, { 114, 10, -2 }, { 72, 10, -2 }, { 14, 10, -1 }, { 5, 10, -2 }, { 2, 10, -2 }, { -6, 10, -2 }, { -5, 10, -1 }, { -4, 10, -2 }, { -11, 10, -2 }, { -77, 10, -2 }, { -1, 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 { 971186, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2614, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.49", "10 0.14", "11 -0.01", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.65", "4 -0.65", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "5 -0.14", "6 -0.14", "7 -0.14", "8 0.14", "9 0.14" } }, { 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 { 4, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 10 18 19 hydrophobe", "3 8 14 15 hydrophobe", "3 9 16 17 hydrophobe", "4 1 2 3 4 anion", "6 12 13 20 21 22 23 rings", "6 5 6 7 11 12 13 rings" } } }, count { heavy-atom 23, 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 } } }