PC-Compounds ::= { { id { id cid 23724142 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { cl, s, o, o, o, n, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 38, 38 }, aid2 { 20, 28, 31, 25, 27, 29, 65, 37, 38, 11, 12, 16, 17, 21, 22, 19, 21, 26, 28, 59, 28, 30, 13, 39, 40, 14, 41, 42, 15, 43, 44, 15, 45, 46, 47, 48, 18, 20, 18, 19, 49, 23, 23, 24, 25, 50, 51, 52, 26, 53, 54, 55, 56, 57, 58, 29, 60, 61, 62, 63, 31, 32, 64, 33, 34, 35, 66, 36, 67, 37, 68, 37, 69, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, 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, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 21819, 10, -4 }, { -45703, 10, -4 }, { 1271, 10, -4 }, { 17742, 10, -4 }, { 23319, 10, -4 }, { 30762, 10, -4 }, { -15228, 10, -4 }, { -23532, 10, -4 }, { -50246, 10, -4 }, { -30769, 10, -4 }, { 39136, 10, -4 }, { 34561, 10, -4 }, { 53864, 10, -4 }, { 49261, 10, -4 }, { 58267, 10, -4 }, { 17228, 10, -4 }, { -4662, 10, -4 }, { 8777, 10, -4 }, { -10101, 10, -4 }, { 11741, 10, -4 }, { -26271, 10, -4 }, { -14741, 10, -4 }, { -1787, 10, -4 }, { -39509, 10, -4 }, { -11557, 10, -4 }, { -48052, 10, -4 }, { 4643, 10, -4 }, { -41841, 10, -4 }, { 18277, 10, -4 }, { -24774, 10, -4 }, { -31386, 10, -4 }, { -12423, 10, -4 }, { -3542, 10, -4 }, { -9273, 10, -4 }, { 8467, 10, -4 }, { 2735, 10, -4 }, { 11605, 10, -4 }, { 31917, 10, -4 }, { 37728, 10, -4 }, { 36223, 10, -4 }, { 28483, 10, -4 }, { 32717, 10, -4 }, { 55455, 10, -4 }, { 60059, 10, -4 }, { 52172, 10, -4 }, { 50642, 10, -4 }, { 57846, 10, -4 }, { 68669, 10, -4 }, { 12644, 10, -4 }, { -24252, 10, -4 }, { -7069, 10, -4 }, { -5878, 10, -4 }, { -38674, 10, -4 }, { -4495, 10, -3 }, { -19081, 10, -4 }, { -11595, 10, -4 }, { -43434, 10, -4 }, { -5776, 10, -3 }, { -58542, 10, -4 }, { -2879, 10, -4 }, { 483, 10, -3 }, { 25816, 10, -4 }, { 2123, 10, -3 }, { -28874, 10, -4 }, { 26631, 10, -4 }, { -5549, 10, -4 }, { -16037, 10, -4 }, { 14922, 10, -4 }, { 5127, 10, -4 }, { 40762, 10, -4 }, { 27224, 10, -4 }, { 35409, 10, -4 } }, y { { -3234, 10, -4 }, { -22141, 10, -4 }, { 39239, 10, -4 }, { 51833, 10, -4 }, { -42134, 10, -4 }, { 3528, 10, -4 }, { 17528, 10, -4 }, { 13169, 10, -4 }, { 206, 10, -4 }, { -12252, 10, -4 }, { 1481, 10, -3 }, { -9711, 10, -4 }, { 11955, 10, -4 }, { -12595, 10, -4 }, { -1388, 10, -4 }, { 5696, 10, -4 }, { 12843, 10, -4 }, { 10762, 10, -4 }, { 10191, 10, -4 }, { 2985, 10, -4 }, { 17536, 10, -4 }, { 21696, 10, -4 }, { 5154, 10, -4 }, { 22012, 10, -4 }, { 36509, 10, -4 }, { 10722, 10, -4 }, { 5299, 10, -3 }, { -10376, 10, -4 }, { 55311, 10, -4 }, { -23881, 10, -4 }, { -30619, 10, -4 }, { -28565, 10, -4 }, { -35928, 10, -4 }, { -25764, 10, -4 }, { -40482, 10, -4 }, { -3032, 10, -3 }, { -37679, 10, -4 }, { -49608, 10, -4 }, { 16653, 10, -4 }, { 23943, 10, -4 }, { -17557, 10, -4 }, { -10114, 10, -4 }, { 11798, 10, -4 }, { 20041, 10, -4 }, { -22087, 10, -4 }, { -13738, 10, -4 }, { -937, 10, -4 }, { -3433, 10, -4 }, { 12888, 10, -4 }, { 19248, 10, -4 }, { 15643, 10, -4 }, { 3019, 10, -4 }, { 30203, 10, -4 }, { 26219, 10, -4 }, { 42606, 10, -4 }, { 39128, 10, -4 }, { 6761, 10, -4 }, { 14871, 10, -4 }, { 1065, 10, -4 }, { 5898, 10, -3 }, { 5586, 10, -3 }, { 48958, 10, -4 }, { 65805, 10, -4 }, { -39862, 10, -4 }, { 53306, 10, -4 }, { -38142, 10, -4 }, { -20069, 10, -4 }, { -46094, 10, -4 }, { -28106, 10, -4 }, { -52328, 10, -4 }, { -58958, 10, -4 }, { -43574, 10, -4 } }, z { { 34915, 10, -4 }, { 1567, 10, -3 }, { -14723, 10, -4 }, { 4066, 10, -4 }, { -20342, 10, -4 }, { 6689, 10, -4 }, { -4857, 10, -4 }, { 15294, 10, -4 }, { 1975, 10, -4 }, { -2972, 10, -4 }, { 2455, 10, -4 }, { 1556, 10, -4 }, { 5356, 10, -4 }, { 452, 10, -3 }, { -536, 10, -4 }, { 9549, 10, -4 }, { 252, 10, -3 }, { -602, 10, -4 }, { 15058, 10, -4 }, { 22297, 10, -4 }, { 3205, 10, -4 }, { -1869, 10, -3 }, { 25204, 10, -4 }, { -1588, 10, -4 }, { -20209, 10, -4 }, { -7687, 10, -4 }, { -15938, 10, -4 }, { 3817, 10, -4 }, { -9717, 10, -4 }, { 1459, 10, -4 }, { 11513, 10, -4 }, { -4137, 10, -4 }, { 3714, 10, -4 }, { -17442, 10, -4 }, { -1729, 10, -4 }, { -22884, 10, -4 }, { -15027, 10, -4 }, { -11753, 10, -4 }, { -8267, 10, -4 }, { 7788, 10, -4 }, { 6214, 10, -4 }, { -9251, 10, -4 }, { 16214, 10, -4 }, { 1322, 10, -4 }, { -114, 10, -4 }, { 15346, 10, -4 }, { -11485, 10, -4 }, { 223, 10, -3 }, { -1052, 10, -3 }, { -23497, 10, -4 }, { -23652, 10, -4 }, { 35035, 10, -4 }, { -8804, 10, -4 }, { 6978, 10, -4 }, { -15077, 10, -4 }, { -30852, 10, -4 }, { -16807, 10, -4 }, { -10629, 10, -4 }, { 7786, 10, -4 }, { -10674, 10, -4 }, { -26508, 10, -4 }, { -14474, 10, -4 }, { -1061, 10, -3 }, { 16529, 10, -4 }, { 7723, 10, -4 }, { 14166, 10, -4 }, { -23773, 10, -4 }, { 4941, 10, -4 }, { -33249, 10, -4 }, { -17604, 10, -4 }, { -8511, 10, -4 }, { -3306, 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 "016A006E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 909578, 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 { 66082, 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 { "11513181 2 17981045533023275855", "12156800 1 18193586508008711935", "12422481 6 18269295511590979739", "15274700 242 17896577648991548448", "15484559 13 17395799451303069613", "18738133 556 18192460591591828788", "20764821 26 17701789225187005122", "23559900 14 18341886454546418401", "3298306 158 18201711825818244738", "4112364 45 13192321315833694861", "469060 322 18193584291758412690", "5080951 261 17975656715584275488", "5265222 85 18198628916179277148" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74523, 10, -2 }, { 882, 10, -2 }, { 773, 10, -2 }, { 236, 10, -2 }, { 254, 10, -2 }, { 33, 10, -1 }, { 87, 10, -2 }, { -129, 10, -2 }, { 197, 10, -2 }, { 333, 10, -2 }, { -594, 10, -2 }, { 47, 10, -2 }, { -34, 10, -2 }, { 16, 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 { 1576353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4221, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 119, 56, 175, 116, 24, 171, 149, 82, 111, 81, 169, 72, 38, 114, 48, 29, 124, 113, 61, 141, 166, 138, 174, 126, 60, 93, 6, 167, 41, 2, 88, 128, 177, 71, 123, 146, 173, 165, 162, 134, 42, 106, 26, 90, 80, 27, 161, 23, 67, 49, 181, 133, 62, 14, 86, 150, 176, 95, 40, 19, 139, 160, 55, 110, 131, 3, 137, 156, 96, 17, 135, 130, 4, 159, 12, 132, 136, 18, 98, 13, 163, 121, 158, 44, 50, 84, 172, 115, 144, 97, 66, 170, 58, 108, 148, 9, 109, 32, 99, 65, 28, 78, 122, 59, 142, 77, 179, 37, 168, 83, 87, 76, 53, 125, 180, 140, 74, 117, 107, 31, 7, 105, 129, 155, 178, 54, 89, 52, 151, 68, 154, 118, 36, 33, 112, 127, 91, 46, 45, 100, 147, 75, 16, 157, 5, 152, 79, 69, 164, 120, 143, 10, 8, 145, 47, 35, 153, 30, 51, 22, 43, 102, 94, 85, 73, 64, 34, 39, 25, 104, 57, 20, 11, 21, 103, 101, 92, 63, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 -0.57", "11 0.37", "12 0.37", "16 0.1", "17 -0.15", "18 -0.15", "19 0.23", "2 -0.08", "20 0.18", "21 0.01", "22 0.26", "23 -0.15", "24 0.18", "25 0.28", "26 0.37", "27 0.28", "28 0.46", "29 0.28", "3 -0.56", "30 0.17", "31 -0.11", "32 0.05", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "38 0.28", "4 -0.68", "49 0.15", "5 -0.36", "52 0.15", "59 0.4", "6 -0.84", "64 0.15", "65 0.4", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "8 -0.57", "9 -0.85" } }, { 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 { 132, 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 { "13", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 9 donor", "3 7 8 21 cation", "3 9 10 28 cation", "5 2 10 28 30 31 rings", "5 7 8 17 19 21 rings", "6 16 17 18 19 20 23 rings", "6 32 33 34 35 36 37 rings", "6 6 11 12 13 14 15 rings" } } }, count { heavy-atom 38, 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 4 } } }