PC-Compounds ::= { { id { id cid 54691661 }, 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, s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 14, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32 }, aid2 { 11, 13, 13, 19, 16, 20, 14, 46, 18, 22, 10, 18, 33, 15, 22, 39, 29, 11, 12, 14, 13, 29, 17, 16, 23, 24, 18, 34, 22, 35, 36, 21, 37, 38, 27, 28, 25, 40, 26, 41, 26, 42, 43, 30, 44, 31, 45, 32, 47, 32, 48, 49 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -17146, 10, -4 }, { 11558, 10, -4 }, { 16121, 10, -4 }, { -45838, 10, -4 }, { -37721, 10, -4 }, { 38873, 10, -4 }, { -20469, 10, -4 }, { 27061, 10, -4 }, { 16455, 10, -4 }, { -16073, 10, -4 }, { -24718, 10, -4 }, { -3186, 10, -4 }, { -239, 10, -3 }, { -3811, 10, -3 }, { 34156, 10, -4 }, { 30291, 10, -4 }, { -42425, 10, -4 }, { -33424, 10, -4 }, { 19947, 10, -4 }, { 2824, 10, -4 }, { -10513, 10, -4 }, { 29829, 10, -4 }, { 45277, 10, -4 }, { 37548, 10, -4 }, { 52534, 10, -4 }, { 4867, 10, -3 }, { -17457, 10, -4 }, { -15939, 10, -4 }, { 7663, 10, -4 }, { -29829, 10, -4 }, { -2831, 10, -3 }, { -35256, 10, -4 }, { -13968, 10, -4 }, { -52551, 10, -4 }, { 25598, 10, -4 }, { 12669, 10, -4 }, { 5339, 10, -4 }, { 2215, 10, -4 }, { 19057, 10, -4 }, { 49002, 10, -4 }, { 34713, 10, -4 }, { 61197, 10, -4 }, { 54321, 10, -4 }, { -13355, 10, -4 }, { -10633, 10, -4 }, { -54655, 10, -4 }, { -35244, 10, -4 }, { -32536, 10, -4 }, { -44891, 10, -4 } }, y { { 27878, 10, -4 }, { 37034, 10, -4 }, { -2553, 10, -3 }, { 17215, 10, -4 }, { 165, 10, -4 }, { 236, 10, -2 }, { 10998, 10, -4 }, { 35, 10, -2 }, { 222, 10, -2 }, { 17653, 10, -4 }, { 19485, 10, -4 }, { 23114, 10, -4 }, { 29013, 10, -4 }, { 14836, 10, -4 }, { -5572, 10, -4 }, { -18916, 10, -4 }, { 8384, 10, -4 }, { 6114, 10, -4 }, { 23356, 10, -4 }, { -22575, 10, -4 }, { -27362, 10, -4 }, { 16954, 10, -4 }, { -853, 10, -4 }, { -27542, 10, -4 }, { -9479, 10, -4 }, { -22824, 10, -4 }, { -19908, 10, -4 }, { -39257, 10, -4 }, { 22609, 10, -4 }, { -24349, 10, -4 }, { -43699, 10, -4 }, { -36244, 10, -4 }, { 9734, 10, -4 }, { 4565, 10, -4 }, { 27419, 10, -4 }, { 16237, 10, -4 }, { -27561, 10, -4 }, { -11853, 10, -4 }, { -537, 10, -4 }, { 9272, 10, -4 }, { -37981, 10, -4 }, { -5821, 10, -4 }, { -29539, 10, -4 }, { -10604, 10, -4 }, { -45173, 10, -4 }, { 13432, 10, -4 }, { -1853, 10, -3 }, { -52961, 10, -4 }, { -39699, 10, -4 } }, z { { -15375, 10, -4 }, { -13864, 10, -4 }, { -10058, 10, -4 }, { -13564, 10, -4 }, { 30194, 10, -4 }, { -7935, 10, -4 }, { 19371, 10, -4 }, { -10819, 10, -4 }, { 22621, 10, -4 }, { 8016, 10, -4 }, { -2578, 10, -4 }, { 5722, 10, -4 }, { -671, 10, -3 }, { -2464, 10, -4 }, { -2588, 10, -4 }, { -1347, 10, -4 }, { 8502, 10, -4 }, { 20326, 10, -4 }, { -22443, 10, -4 }, { 1915, 10, -4 }, { -3122, 10, -4 }, { -1293, 10, -3 }, { 4384, 10, -4 }, { 6868, 10, -4 }, { 126, 10, -2 }, { 13842, 10, -4 }, { -12649, 10, -4 }, { 1737, 10, -4 }, { 15057, 10, -4 }, { -17318, 10, -4 }, { -2931, 10, -4 }, { -12459, 10, -4 }, { 27064, 10, -4 }, { 924, 10, -3 }, { -30892, 10, -4 }, { -26438, 10, -4 }, { 11346, 10, -4 }, { 4121, 10, -4 }, { -15633, 10, -4 }, { 4036, 10, -4 }, { 7985, 10, -4 }, { 18037, 10, -4 }, { 20239, 10, -4 }, { -1649, 10, -3 }, { 9149, 10, -4 }, { -11945, 10, -4 }, { -2472, 10, -3 }, { 851, 10, -4 }, { -16089, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342874D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753555, 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 { 50818, 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 { "10675989 125 17474109181946438893", "1100329 8 18410003312968359231", "12156800 1 17544418255679300995", "12422481 6 17902820477945184409", "13583140 156 17677339290240395075", "1361 2 18049432644279882533", "14117953 113 18121500146422026261", "20764821 26 18410007783934212582", "20775530 9 18054510472133342607", "21033648 29 17982148047376744672", "22113638 7 18336264535528593044", "3027735 51 17908142427861071019", "392239 28 17845074191852256944", "4403749 210 17613414668745638282", "463206 1 18411695487175683397", "469060 322 18262221253598201734", "6287921 2 17483136855094099471", "66674814 147 18193807437205607607" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63754, 10, -2 }, { 913, 10, -2 }, { 607, 10, -2 }, { 216, 10, -2 }, { 485, 10, -2 }, { 308, 10, -2 }, { -84, 10, -2 }, { 313, 10, -2 }, { -221, 10, -2 }, { -234, 10, -2 }, { 217, 10, -2 }, { -97, 10, -2 }, { -102, 10, -2 }, { -227, 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 { 1345599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3566, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 143, 119, 32, 38, 78, 70, 124, 150, 117, 123, 36, 3, 21, 95, 137, 61, 28, 68, 73, 66, 12, 45, 63, 134, 6, 74, 52, 43, 26, 37, 55, 49, 29, 104, 82, 57, 122, 133, 110, 87, 96, 112, 77, 5, 121, 39, 42, 127, 16, 102, 13, 105, 27, 2, 136, 139, 65, 118, 58, 126, 18, 147, 101, 46, 81, 75, 90, 17, 125, 60, 71, 11, 108, 69, 99, 35, 131, 83, 53, 103, 141, 59, 115, 106, 62, 25, 54, 4, 10, 80, 109, 47, 56, 88, 33, 138, 85, 89, 30, 23, 97, 24, 86, 111, 41, 94, 142, 92, 20, 67, 130, 22, 72, 135, 84, 91, 140, 9, 120, 93, 50, 116, 113, 107, 129, 132, 44, 98, 76, 31, 144, 48, 149, 64, 14, 40, 19, 51, 145, 8, 128, 146, 34, 148, 151, 7, 15, 79, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.08", "10 0.06", "11 -0.01", "12 0.02", "13 0.1", "14 0.12", "15 0.12", "16 0.1", "17 -0.14", "18 0.62", "19 0.29", "2 -0.29", "20 0.37", "21 -0.14", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.33", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.37", "34 0.15", "39 0.37", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.55", "9 -0.56" } }, { 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 { "10", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 10 11 12 13 rings", "6 15 16 23 24 25 26 rings", "6 21 27 28 30 31 32 rings", "6 7 10 11 14 17 18 rings" } } }, count { heavy-atom 32, 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 27 } } }