PC-Compounds ::= { { id { id cid 59740791 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 12, 14, 6, 11, 12, 9, 14, 33, 16, 28, 7, 29, 30, 8, 10, 9, 13, 15, 14, 31, 18, 19, 16, 17, 32, 20, 34, 21, 20, 35, 22, 36, 23, 37, 38, 25, 26, 24, 39, 24, 40, 41, 27, 42, 43, 44, 45, 28, 46, 47 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -30199, 10, -4 }, { 21201, 10, -4 }, { -9712, 10, -4 }, { 32476, 10, -4 }, { -28246, 10, -4 }, { -2693, 10, -4 }, { 9495, 10, -4 }, { 21499, 10, -4 }, { 32772, 10, -4 }, { 9653, 10, -4 }, { -2754, 10, -4 }, { -23254, 10, -4 }, { 22198, 10, -4 }, { 2153, 10, -3 }, { 44406, 10, -4 }, { -29771, 10, -4 }, { 33815, 10, -4 }, { -6046, 10, -4 }, { 7132, 10, -4 }, { 44898, 10, -4 }, { -36816, 10, -4 }, { 551, 10, -4 }, { 13728, 10, -4 }, { 10437, 10, -4 }, { -42674, 10, -4 }, { -38219, 10, -4 }, { -41328, 10, -4 }, { -3408, 10, -3 }, { -8623, 10, -4 }, { -526, 10, -4 }, { 1081, 10, -4 }, { 1382, 10, -3 }, { 40792, 10, -4 }, { 53099, 10, -4 }, { 3418, 10, -3 }, { -13142, 10, -4 }, { 9886, 10, -4 }, { 53902, 10, -4 }, { -1895, 10, -4 }, { 21403, 10, -4 }, { 15593, 10, -4 }, { -48306, 10, -4 }, { -42818, 10, -4 }, { -28445, 10, -4 }, { -44583, 10, -4 }, { -45805, 10, -4 }, { -32731, 10, -4 } }, y { { -17349, 10, -4 }, { -1976, 10, -4 }, { -8233, 10, -4 }, { 8503, 10, -4 }, { 11812, 10, -4 }, { 3521, 10, -4 }, { 5214, 10, -4 }, { 11855, 10, -4 }, { 13319, 10, -4 }, { 764, 10, -4 }, { -21177, 10, -4 }, { -7914, 10, -4 }, { 16797, 10, -4 }, { 2259, 10, -4 }, { 19521, 10, -4 }, { 5308, 10, -4 }, { 23, 10, -1 }, { -31283, 10, -4 }, { -23347, 10, -4 }, { 24359, 10, -4 }, { 10364, 10, -4 }, { -43563, 10, -4 }, { -35624, 10, -4 }, { -45732, 10, -4 }, { 22903, 10, -4 }, { 2824, 10, -4 }, { 29903, 10, -4 }, { 23972, 10, -4 }, { 12666, 10, -4 }, { 2333, 10, -4 }, { -3823, 10, -4 }, { 16143, 10, -4 }, { 971, 10, -3 }, { 20623, 10, -4 }, { 26803, 10, -4 }, { -29904, 10, -4 }, { -15863, 10, -4 }, { 2919, 10, -3 }, { -51383, 10, -4 }, { -37331, 10, -4 }, { -55281, 10, -4 }, { 27353, 10, -4 }, { -6953, 10, -4 }, { 1414, 10, -4 }, { 8136, 10, -4 }, { 39692, 10, -4 }, { 29019, 10, -4 } }, z { { -5113, 10, -4 }, { -34172, 10, -4 }, { 3323, 10, -4 }, { -17092, 10, -4 }, { -13734, 10, -4 }, { 7436, 10, -4 }, { -1164, 10, -4 }, { 4341, 10, -4 }, { -3894, 10, -4 }, { -13836, 10, -4 }, { 3919, 10, -4 }, { -1355, 10, -4 }, { 17448, 10, -4 }, { -22639, 10, -4 }, { 779, 10, -4 }, { -1981, 10, -4 }, { 22142, 10, -4 }, { -5114, 10, -4 }, { 13515, 10, -4 }, { 13822, 10, -4 }, { 8826, 10, -4 }, { -4549, 10, -4 }, { 1408, 10, -3 }, { 5048, 10, -4 }, { 7484, 10, -4 }, { 21601, 10, -4 }, { -4455, 10, -4 }, { -14667, 10, -4 }, { 6692, 10, -4 }, { 1808, 10, -3 }, { -1865, 10, -3 }, { 24318, 10, -4 }, { -22804, 10, -4 }, { -5651, 10, -4 }, { 32312, 10, -4 }, { -13193, 10, -4 }, { 2087, 10, -3 }, { 175, 10, -2 }, { -11679, 10, -4 }, { 21573, 10, -4 }, { 5471, 10, -4 }, { 1564, 10, -3 }, { 19827, 10, -4 }, { 26326, 10, -4 }, { 28763, 10, -4 }, { -5727, 10, -4 }, { -24177, 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 "038F927700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1073817, 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 { 40624, 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 { "10165383 225 18050042997644729501", "10190108 129 18121532234861965523", "11049842 53 18188225264195688214", "11582403 64 17055789894159601392", "11725454 13 17916576678394233540", "12160290 23 17901393607909518939", "12422481 6 17606654973883431008", "12788726 201 17612038478580650838", "13009979 54 17101702364820948378", "13134695 92 17691958272489407591", "13140716 1 18409725123631229963", "13294875 104 18269554949037109574", "133893 2 17824240653903463095", "13583140 156 17627222696344094336", "13681431 1 17832708967663630955", "14856354 85 16370728175474274984", "14955137 171 18052548668185117755", "15463212 79 18118108397874081008", "17980427 23 17409074808477550465", "17980427 26 18198887155024506748", "20600515 1 17473246052433882079", "21033648 29 18411978091887600960", "21304303 282 17981009163282716551", "22956985 138 17822296734230494051", "23559900 14 17461170846787008105", "249057 25 17340955700379463425", "283562 15 18196923582224416915", "376196 1 17775275106098567696", "469060 322 18189342449729795155", "5252454 2 18338532832823761101", "5265222 85 18189358865184673038", "550186 7 17766273555084315224", "81228 2 17762631980714773347", "9862522 239 17823395197827440701", "9981440 41 18337092532689060905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 794, 10, -2 }, { 51, 10, -1 }, { 221, 10, -2 }, { 265, 10, -2 }, { 688, 10, -2 }, { -93, 10, -2 }, { -1, 10, 1 }, { 127, 10, -2 }, { -123, 10, -2 }, { 121, 10, -2 }, { -134, 10, -2 }, { -68, 10, -2 }, { 97, 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 { 1214022, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2914, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 60, 118, 20, 14, 6, 10, 80, 77, 88, 50, 128, 131, 85, 124, 91, 75, 71, 92, 98, 108, 86, 22, 130, 53, 82, 117, 87, 15, 132, 9, 30, 97, 112, 64, 83, 111, 125, 16, 59, 105, 21, 90, 104, 127, 48, 44, 35, 114, 17, 70, 107, 66, 5, 28, 3, 99, 122, 113, 36, 26, 55, 40, 19, 119, 74, 34, 126, 123, 102, 109, 24, 84, 93, 11, 61, 72, 42, 54, 69, 68, 94, 100, 49, 27, 51, 13, 65, 7, 103, 106, 96, 4, 89, 25, 79, 52, 81, 23, 32, 47, 78, 129, 67, 121, 95, 41, 110, 46, 8, 29, 37, 2, 62, 76, 43, 58, 115, 18, 56, 45, 39, 120, 57, 31, 116, 101, 73, 33, 38, 63, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 -0.14", "11 0.12", "12 0.54", "13 -0.15", "14 0.62", "15 -0.15", "16 0.4", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 0.16", "3 -0.48", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 0.44", "7 -0.17", "8 0.03", "9 0.12" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "6 11 18 19 22 23 24 rings", "6 4 7 8 9 10 14 rings", "6 5 16 21 25 27 28 rings", "6 8 9 13 15 17 20 rings" } } }, count { heavy-atom 28, 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 } } }