PC-Compounds ::= { { id { id cid 70698655 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { br, o, o, o, n, n, n, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 31, 24, 32, 25, 33, 28, 34, 8, 9, 16, 10, 11, 12, 16, 10, 12, 11, 13, 15, 18, 19, 14, 35, 17, 22, 20, 21, 36, 18, 23, 37, 26, 27, 25, 38, 24, 39, 40, 41, 42, 43, 44, 45, 28, 28, 29, 46, 30, 47, 31, 48, 31, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 57143, 10, -4 }, { 31122, 10, -4 }, { 30455, 10, -4 }, { 4383, 10, -3 }, { -24578, 10, -4 }, { -18832, 10, -4 }, { -11705, 10, -4 }, { -11628, 10, -4 }, { -35433, 10, -4 }, { -8985, 10, -4 }, { -32186, 10, -4 }, { -39, 10, -2 }, { -4866, 10, -3 }, { -58918, 10, -4 }, { 4886, 10, -4 }, { -24102, 10, -4 }, { -55941, 10, -4 }, { -42657, 10, -4 }, { 10402, 10, -4 }, { 11258, 10, -4 }, { 11596, 10, -4 }, { -73096, 10, -4 }, { -66842, 10, -4 }, { 24678, 10, -4 }, { 24339, 10, -4 }, { 17075, 10, -4 }, { 17664, 10, -4 }, { 31049, 10, -4 }, { 31007, 10, -4 }, { 31596, 10, -4 }, { 38268, 10, -4 }, { 23891, 10, -4 }, { 2289, 10, -3 }, { 54314, 10, -4 }, { -51066, 10, -4 }, { -3289, 10, -3 }, { -4036, 10, -3 }, { 5522, 10, -4 }, { 6112, 10, -4 }, { -73739, 10, -4 }, { -78274, 10, -4 }, { -78402, 10, -4 }, { -73034, 10, -4 }, { -73129, 10, -4 }, { -62851, 10, -4 }, { 11563, 10, -4 }, { 12615, 10, -4 }, { 36052, 10, -4 }, { 37105, 10, -4 }, { 30523, 10, -4 }, { 15091, 10, -4 }, { 21401, 10, -4 }, { 29284, 10, -4 }, { 20372, 10, -4 }, { 14068, 10, -4 }, { 6385, 10, -3 }, { 54215, 10, -4 }, { 53383, 10, -4 } }, y { { 23382, 10, -4 }, { -18308, 10, -4 }, { -20505, 10, -4 }, { -24266, 10, -4 }, { 14124, 10, -4 }, { -13234, 10, -4 }, { 32173, 10, -4 }, { 9476, 10, -4 }, { 5244, 10, -4 }, { -4713, 10, -4 }, { -8459, 10, -4 }, { 20887, 10, -4 }, { 9668, 10, -4 }, { 244, 10, -4 }, { -9835, 10, -4 }, { 27768, 10, -4 }, { -13373, 10, -4 }, { -17698, 10, -4 }, { 21462, 10, -4 }, { -12813, 10, -4 }, { -11699, 10, -4 }, { 496, 10, -3 }, { -2357, 10, -3 }, { -16542, 10, -4 }, { -17655, 10, -4 }, { 22098, 10, -4 }, { 21404, 10, -4 }, { -19519, 10, -4 }, { 22671, 10, -4 }, { 21978, 10, -4 }, { 22611, 10, -4 }, { -15025, 10, -4 }, { -18317, 10, -4 }, { -14619, 10, -4 }, { 20237, 10, -4 }, { 34057, 10, -4 }, { -28315, 10, -4 }, { -11153, 10, -4 }, { -9216, 10, -4 }, { 15877, 10, -4 }, { 1989, 10, -4 }, { 884, 10, -4 }, { -22023, 10, -4 }, { -23085, 10, -4 }, { -33756, 10, -4 }, { 22147, 10, -4 }, { 20907, 10, -4 }, { 23139, 10, -4 }, { 21902, 10, -4 }, { -17036, 10, -4 }, { -21423, 10, -4 }, { -4364, 10, -4 }, { -21105, 10, -4 }, { -7734, 10, -4 }, { -24796, 10, -4 }, { -19953, 10, -4 }, { -8368, 10, -4 }, { -8443, 10, -4 } }, z { { 684, 10, -4 }, { 24066, 10, -4 }, { -23773, 10, -4 }, { 189, 10, -4 }, { -823, 10, -4 }, { 656, 10, -4 }, { -134, 10, -3 }, { -598, 10, -4 }, { -329, 10, -4 }, { 2, 10, -3 }, { 467, 10, -4 }, { -732, 10, -4 }, { -526, 10, -4 }, { 73, 10, -4 }, { 7, 10, -3 }, { -1411, 10, -4 }, { 864, 10, -4 }, { 1061, 10, -4 }, { -401, 10, -4 }, { -11976, 10, -4 }, { 12155, 10, -4 }, { -12, 10, -3 }, { 153, 10, -3 }, { 12194, 10, -4 }, { -11938, 10, -4 }, { 11832, 10, -4 }, { -12311, 10, -4 }, { 147, 10, -4 }, { 12156, 10, -4 }, { -11988, 10, -4 }, { 245, 10, -4 }, { 35914, 10, -4 }, { -35665, 10, -4 }, { -392, 10, -4 }, { -1125, 10, -4 }, { -1805, 10, -4 }, { 1675, 10, -4 }, { -21037, 10, -4 }, { 21183, 10, -4 }, { -794, 10, -4 }, { 9058, 10, -4 }, { -8786, 10, -4 }, { 10425, 10, -4 }, { -742, 10, -3 }, { 2114, 10, -4 }, { 21206, 10, -4 }, { -21931, 10, -4 }, { 21772, 10, -4 }, { -21358, 10, -4 }, { 44392, 10, -4 }, { 37181, 10, -4 }, { 36298, 10, -4 }, { -44106, 10, -4 }, { -36954, 10, -4 }, { -36092, 10, -4 }, { -809, 10, -4 }, { 8584, 10, -4 }, { -9376, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C69F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1323432, 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 { 55958, 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 { "1100329 8 17980767039071132857", "11421498 54 15194469484822201764", "11963148 33 18120086445194966651", "12107698 1 18408884006253027634", "12422481 6 18201986738052674243", "12741549 16 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"openeye.com", release "2012.11.26" }, value fvec { { 6731, 10, -1 }, { 1349, 10, -2 }, { 376, 10, -2 }, { 2, 10, 0 }, { 2021, 10, -2 }, { 113, 10, -2 }, { -5, 10, -2 }, { -217, 10, -2 }, { -42, 10, -2 }, { -312, 10, -2 }, { 22, 10, -2 }, { -329, 10, -2 }, { -183, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1485446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, 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 { "43", "1 -0.11", "10 0.45", "11 0.18", "12 0.17", "13 -0.15", "14 -0.14", "15 0.09", "16 0.04", "17 -0.14", "18 -0.15", "19 0.05", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.08", "25 0.08", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.11", "32 0.28", "33 0.28", "34 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.33", "6 -0.63", "7 -0.57", "8 -0.24", "9 -0.02" } }, { 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 { 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "3 5 7 16 cation", "5 5 7 8 12 16 rings", "6 15 20 21 24 25 28 rings", "6 19 26 27 29 30 31 rings", "6 5 6 8 9 10 11 rings", "6 9 11 13 14 17 18 rings" } } }, count { heavy-atom 34, 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 } } }