PC-Compounds ::= { { id { id cid 69762113 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 14, 5, 8, 11, 14, 19, 46, 25, 26, 6, 31, 32, 7, 33, 34, 9, 35, 36, 10, 12, 15, 16, 13, 14, 37, 38, 39, 17, 40, 18, 41, 20, 42, 21, 43, 18, 44, 45, 24, 26, 23, 47, 23, 48, 24, 25, 27, 50, 49, 28, 51, 29, 52, 30, 53, 30, 54, 55 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 8122, 10, -4 }, { 3189, 10, -3 }, { -2017, 10, -4 }, { -32177, 10, -4 }, { 22569, 10, -4 }, { 2988, 10, -3 }, { 20734, 10, -4 }, { 32818, 10, -4 }, { 12924, 10, -4 }, { 21743, 10, -4 }, { 40196, 10, -4 }, { 45021, 10, -4 }, { 22871, 10, -4 }, { 8601, 10, -4 }, { 183, 10, -2 }, { 325, 10, -4 }, { 46151, 10, -4 }, { 35076, 10, -4 }, { -15246, 10, -4 }, { 1108, 10, -3 }, { -6898, 10, -4 }, { -37916, 10, -4 }, { -1521, 10, -4 }, { -24655, 10, -4 }, { -41288, 10, -4 }, { -19486, 10, -4 }, { -47682, 10, -4 }, { -54463, 10, -4 }, { -60782, 10, -4 }, { -64172, 10, -4 }, { 15295, 10, -4 }, { 16951, 10, -4 }, { 37254, 10, -4 }, { 35588, 10, -4 }, { 26803, 10, -4 }, { 13779, 10, -4 }, { 35789, 10, -4 }, { 41344, 10, -4 }, { 50143, 10, -4 }, { 53735, 10, -4 }, { 14349, 10, -4 }, { 28115, 10, -4 }, { -3999, 10, -4 }, { 5565, 10, -3 }, { 35958, 10, -4 }, { 12, 10, -3 }, { 15268, 10, -4 }, { -16709, 10, -4 }, { -21709, 10, -4 }, { -7143, 10, -4 }, { -13115, 10, -4 }, { -45132, 10, -4 }, { -57375, 10, -4 }, { -68299, 10, -4 }, { -7437, 10, -3 } }, y { { -24137, 10, -4 }, { -6116, 10, -4 }, { -14438, 10, -4 }, { -1507, 10, -3 }, { 4904, 10, -4 }, { 17973, 10, -4 }, { 30209, 10, -4 }, { -13423, 10, -4 }, { 3355, 10, -3 }, { -20138, 10, -4 }, { -962, 10, -3 }, { -13868, 10, -4 }, { -27301, 10, -4 }, { -19871, 10, -4 }, { 42264, 10, -4 }, { 27928, 10, -4 }, { -21031, 10, -4 }, { -27747, 10, -4 }, { -12699, 10, -4 }, { 45358, 10, -4 }, { 31021, 10, -4 }, { -5491, 10, -4 }, { 39737, 10, -4 }, { -7125, 10, -4 }, { -9657, 10, -4 }, { -16475, 10, -4 }, { 119, 10, -4 }, { -8029, 10, -4 }, { 1626, 10, -4 }, { -2451, 10, -4 }, { 276, 10, -3 }, { 6132, 10, -4 }, { 19902, 10, -4 }, { 16961, 10, -4 }, { 38888, 10, -4 }, { 28601, 10, -4 }, { -6148, 10, -4 }, { -20487, 10, -4 }, { -5147, 10, -4 }, { -8643, 10, -4 }, { -32632, 10, -4 }, { 4669, 10, -3 }, { 21139, 10, -4 }, { -2137, 10, -3 }, { -33331, 10, -4 }, { -1124, 10, -3 }, { 52138, 10, -4 }, { 26644, 10, -4 }, { -4008, 10, -4 }, { 42143, 10, -4 }, { -20909, 10, -4 }, { 3349, 10, -4 }, { -11146, 10, -4 }, { 5965, 10, -4 }, { -131, 10, -3 } }, z { { -13613, 10, -4 }, { -12415, 10, -4 }, { 5264, 10, -4 }, { -15758, 10, -4 }, { -13593, 10, -4 }, { -16672, 10, -4 }, { -18166, 10, -4 }, { -358, 10, -4 }, { -5708, 10, -4 }, { 4817, 10, -4 }, { -23748, 10, -4 }, { 6381, 10, -4 }, { 16732, 10, -4 }, { -2124, 10, -4 }, { 3763, 10, -4 }, { -3653, 10, -4 }, { 18298, 10, -4 }, { 23473, 10, -4 }, { 1286, 10, -4 }, { 15288, 10, -4 }, { 7873, 10, -4 }, { 5597, 10, -4 }, { 17343, 10, -4 }, { 9823, 10, -4 }, { -7451, 10, -4 }, { -11293, 10, -4 }, { 14002, 10, -4 }, { -11645, 10, -4 }, { 9549, 10, -4 }, { -3292, 10, -4 }, { -21515, 10, -4 }, { -4283, 10, -4 }, { -8767, 10, -4 }, { -25982, 10, -4 }, { -2105, 10, -3 }, { -26506, 10, -4 }, { -33157, 10, -4 }, { -24574, 10, -4 }, { -22777, 10, -4 }, { 2517, 10, -4 }, { 2087, 10, -3 }, { 2285, 10, -4 }, { -10957, 10, -4 }, { 23553, 10, -4 }, { 32746, 10, -4 }, { 14689, 10, -4 }, { 22666, 10, -4 }, { 9472, 10, -4 }, { 19829, 10, -4 }, { 26318, 10, -4 }, { -18809, 10, -4 }, { 24071, 10, -4 }, { -21659, 10, -4 }, { 1607, 10, -3 }, { -6851, 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 "04287C4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1106164, 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 { 40628, 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 { "10006869 2 18340758309231048184", "10675989 125 18194977450374575705", "11331351 85 18268983198996996510", "11456790 92 18041846096063959553", "12156800 1 16231063664138093900", "12166972 35 17676768673891591486", "12539745 222 17832119664788499338", "12677640 9 17545019960056486434", "12788726 201 18265907864562000562", "13009979 54 17972874766281967450", "13692114 37 17189814546411260449", "14150022 121 18049416199324834394", "15297060 5 17055301496243385233", "17980427 23 17987216971446950151", "18681886 176 18131075973551060598", "19026451 147 18408884040096015882", "19734167 9 17479451240841827312", "21033648 29 16515673468922141623", "2132832 1 18116149974549498570", "21344244 78 18263067843366165226", "21591340 35 18195245739785097120", "21792965 20 16302276884922570171", "21927370 108 17751627768524423434", "22122407 14 18336281050680490929", "345986 75 18336264531212636937", "376196 1 17623857129400184620", "4058900 60 17903646520162412548", "4066623 53 18263904606707962221", "513532 50 17631739403573751228", "5252454 2 17972323077210057173", "57124632 79 18046058521628853685", "5895379 119 17488486133950889689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59657, 10, -2 }, { 1119, 10, -2 }, { 551, 10, -2 }, { 214, 10, -2 }, { 1695, 10, -2 }, { 807, 10, -2 }, { 7, 10, -2 }, { -705, 10, -2 }, { -25, 10, -2 }, { -58, 10, -1 }, { -236, 10, -2 }, { -183, 10, -2 }, { -18, 10, -2 }, { -256, 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 { 1300041, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3227, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 40, 200, 82, 178, 25, 64, 129, 53, 201, 118, 136, 216, 131, 21, 117, 154, 100, 111, 9, 87, 217, 91, 39, 206, 68, 218, 88, 79, 27, 194, 127, 146, 219, 221, 163, 213, 204, 210, 71, 44, 188, 186, 147, 109, 8, 93, 80, 34, 133, 23, 115, 112, 180, 199, 181, 85, 202, 177, 141, 52, 162, 110, 17, 59, 174, 198, 18, 105, 142, 67, 183, 157, 124, 66, 89, 144, 192, 160, 170, 182, 94, 113, 138, 98, 24, 152, 48, 128, 81, 116, 49, 214, 132, 5, 51, 175, 75, 171, 215, 83, 197, 126, 29, 41, 165, 78, 169, 11, 143, 12, 156, 134, 122, 92, 130, 43, 55, 35, 2, 102, 30, 86, 58, 38, 61, 37, 101, 65, 149, 195, 28, 47, 140, 164, 77, 193, 176, 185, 62, 190, 60, 104, 99, 46, 16, 106, 207, 145, 119, 45, 120, 125, 212, 155, 203, 95, 179, 6, 208, 196, 189, 96, 139, 10, 54, 97, 15, 187, 63, 172, 33, 13, 107, 168, 74, 151, 57, 220, 211, 31, 159, 103, 166, 14, 20, 153, 90, 121, 72, 73, 158, 167, 69, 150, 161, 148, 56, 4, 123, 205, 32, 3, 184, 70, 209, 108, 7, 26, 84, 135, 76, 19, 42, 22, 191, 173, 137, 114, 36 } } } } }, 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 -0.57", "10 0.09", "11 0.37", "12 -0.15", "13 -0.15", "14 0.54", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.84", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 0.31", "26 0.16", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.55", "30 -0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 0.37", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "7 0.14", "8 0.1", "9 -0.14" } }, { 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 { 8, 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 { "8", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 acceptor", "6 22 25 27 28 29 30 rings", "6 4 19 22 24 25 26 rings", "6 8 10 12 13 17 18 rings", "6 9 15 16 20 21 23 rings" } } }, count { heavy-atom 30, 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 2 } } }