PC-Compounds ::= { { id { id cid 51743390 }, 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 { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 9, 18, 31, 15, 8, 9, 12, 15, 22, 49, 7, 9, 10, 33, 11, 34, 35, 13, 15, 36, 16, 37, 38, 14, 39, 40, 18, 41, 42, 17, 19, 20, 43, 44, 45, 46, 47, 21, 25, 27, 24, 48, 50, 51, 52, 23, 55, 26, 53, 54, 24, 29, 56, 57, 58, 59, 28, 60, 61, 30, 62, 32, 63, 64, 65, 66, 67, 31, 68, 69, 70, 71, 72 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 15, bottom 13, below 36, parity counterclockwise, type tetrahedral } }, 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 { { -3073, 10, -4 }, { -19898, 10, -4 }, { -49, 10, -2 }, { -6824, 10, -4 }, { 14916, 10, -4 }, { -23295, 10, -4 }, { -29389, 10, -4 }, { 5237, 10, -4 }, { -10142, 10, -4 }, { -21383, 10, -4 }, { -33131, 10, -4 }, { -1516, 10, -3 }, { 17766, 10, -4 }, { -39468, 10, -4 }, { 4225, 10, -4 }, { -11674, 10, -4 }, { 23822, 10, -4 }, { -25068, 10, -4 }, { 23276, 10, -4 }, { -4355, 10, -3 }, { 35389, 10, -4 }, { 16594, 10, -4 }, { 40898, 10, -4 }, { 34842, 10, -4 }, { 18105, 10, -4 }, { 24623, 10, -4 }, { -38808, 10, -4 }, { 38803, 10, -4 }, { 5326, 10, -3 }, { -42304, 10, -4 }, { -30451, 10, -4 }, { 46759, 10, -4 }, { -30707, 10, -4 }, { -22457, 10, -4 }, { -38402, 10, -4 }, { 5508, 10, -4 }, { -31062, 10, -4 }, { -1752, 10, -3 }, { -2428, 10, -3 }, { -40162, 10, -4 }, { -8903, 10, -4 }, { -2043, 10, -3 }, { -32389, 10, -4 }, { -4831, 10, -3 }, { -1779, 10, -4 }, { -10382, 10, -4 }, { -15379, 10, -4 }, { 18994, 10, -4 }, { 21953, 10, -4 }, { -50885, 10, -4 }, { -48046, 10, -4 }, { -34882, 10, -4 }, { 6711, 10, -4 }, { 2162, 10, -3 }, { 40131, 10, -4 }, { 39039, 10, -4 }, { 16371, 10, -4 }, { 2503, 10, -3 }, { 8895, 10, -4 }, { 25124, 10, -4 }, { 19407, 10, -4 }, { -4549, 10, -3 }, { 38586, 10, -4 }, { 44004, 10, -4 }, { 50641, 10, -4 }, { 59817, 10, -4 }, { 59034, 10, -4 }, { -5222, 10, -3 }, { -27953, 10, -4 }, { 47575, 10, -4 }, { 56879, 10, -4 }, { 42009, 10, -4 } }, y { { -687, 10, -3 }, { 12032, 10, -4 }, { 17739, 10, -4 }, { -694, 10, -3 }, { 22479, 10, -4 }, { -17678, 10, -4 }, { -13377, 10, -4 }, { 469, 10, -4 }, { -10122, 10, -4 }, { -32974, 10, -4 }, { 1471, 10, -4 }, { -10769, 10, -4 }, { -6705, 10, -4 }, { 4691, 10, -4 }, { 14404, 10, -4 }, { -38131, 10, -4 }, { -16294, 10, -4 }, { -66, 10, -4 }, { -3613, 10, -4 }, { 19309, 10, -4 }, { -22786, 10, -4 }, { 36018, 10, -4 }, { -19695, 10, -4 }, { -10109, 10, -4 }, { -19771, 10, -4 }, { 36674, 10, -4 }, { 208, 10, -4 }, { 3114, 10, -3 }, { -26642, 10, -4 }, { 13314, 10, -4 }, { 20117, 10, -4 }, { 32475, 10, -4 }, { -14846, 10, -4 }, { -15606, 10, -4 }, { -19373, 10, -4 }, { 2283, 10, -4 }, { -37972, 10, -4 }, { -35867, 10, -4 }, { 7763, 10, -4 }, { 3955, 10, -4 }, { -12688, 10, -4 }, { -20131, 10, -4 }, { 2417, 10, -4 }, { -1596, 10, -4 }, { -3357, 10, -3 }, { -48941, 10, -4 }, { -36487, 10, -4 }, { 3802, 10, -4 }, { 18864, 10, -4 }, { 21821, 10, -4 }, { 21391, 10, -4 }, { 25883, 10, -4 }, { 40477, 10, -4 }, { 41658, 10, -4 }, { -30293, 10, -4 }, { -7608, 10, -4 }, { -10922, 10, -4 }, { -26074, 10, -4 }, { -25534, 10, -4 }, { 47121, 10, -4 }, { 31072, 10, -4 }, { -7998, 10, -4 }, { 20622, 10, -4 }, { 36599, 10, -4 }, { -35926, 10, -4 }, { -29041, 10, -4 }, { -20332, 10, -4 }, { 17306, 10, -4 }, { 30216, 10, -4 }, { 42956, 10, -4 }, { 28539, 10, -4 }, { 2688, 10, -3 } }, z { { 15454, 10, -4 }, { -25706, 10, -4 }, { 2723, 10, -4 }, { -7362, 10, -4 }, { -843, 10, -3 }, { 8352, 10, -4 }, { 21885, 10, -4 }, { -10898, 10, -4 }, { 5849, 10, -4 }, { 7605, 10, -4 }, { 22843, 10, -4 }, { -18742, 10, -4 }, { -644, 10, -3 }, { 36392, 10, -4 }, { -4811, 10, -4 }, { 18169, 10, -4 }, { -14561, 10, -4 }, { -22303, 10, -4 }, { 5996, 10, -4 }, { 37301, 10, -4 }, { -10247, 10, -4 }, { -3663, 10, -4 }, { 2189, 10, -4 }, { 10311, 10, -4 }, { -27913, 10, -4 }, { 9286, 10, -4 }, { -2291, 10, -3 }, { 7699, 10, -4 }, { 6808, 10, -4 }, { -26948, 10, -4 }, { -28517, 10, -4 }, { 20591, 10, -4 }, { 847, 10, -4 }, { 30086, 10, -4 }, { 23715, 10, -4 }, { -21702, 10, -4 }, { 8839, 10, -4 }, { -2223, 10, -4 }, { 21436, 10, -4 }, { 14801, 10, -4 }, { -27506, 10, -4 }, { -16847, 10, -4 }, { 44446, 10, -4 }, { 37964, 10, -4 }, { 17228, 10, -4 }, { 16948, 10, -4 }, { 28322, 10, -4 }, { 12666, 10, -4 }, { -14802, 10, -4 }, { 29573, 10, -4 }, { 4706, 10, -3 }, { 3608, 10, -3 }, { -2097, 10, -4 }, { -11591, 10, -4 }, { -16527, 10, -4 }, { 20019, 10, -4 }, { -34096, 10, -4 }, { -3362, 10, -3 }, { -2673, 10, -3 }, { 12582, 10, -4 }, { 17144, 10, -4 }, { -20722, 10, -4 }, { 4731, 10, -4 }, { -262, 10, -4 }, { 1198, 10, -3 }, { -1632, 10, -4 }, { 13651, 10, -4 }, { -28513, 10, -4 }, { -31422, 10, -4 }, { 23642, 10, -4 }, { 19221, 10, -4 }, { 28713, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03158A9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 60239, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50751, 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 { "10439779 11 17690871976740383393", "10906281 52 18340765928091412804", "11578080 2 17749398082679602996", "12160290 23 17403752051576803420", "12549972 3 17894903018913718392", "12608794 3 18271807852636297681", "12633257 1 18193023489662932443", "12714826 92 17604165739097487159", "12788726 201 17831277425500165362", "13149001 5 18187352208238159380", "133893 2 18201153347284156444", "15775530 1 18187926247918406284", "17974551 9 18121535506856165019", "17980427 23 17846499206050508362", "20600515 1 18118131273228361804", "23419403 2 18333737922211666372", "23559900 14 18195779961298146846", "244849 19 18114173151020978936", "3493558 16 16555894643326539529", "9981440 41 17691088919342788629" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63097, 10, -2 }, { 895, 10, -2 }, { 462, 10, -2 }, { 383, 10, -2 }, { 298, 10, -2 }, { 204, 10, -2 }, { 5, 10, -1 }, { 148, 10, -2 }, { 358, 10, -2 }, { 48, 10, -1 }, { 18, 10, -1 }, { -672, 10, -2 }, { 109, 10, -2 }, { 176, 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 { 1288214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3648, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 22, 46, 24, 48, 47, 43, 41, 58, 51, 39, 18, 55, 37, 26, 6, 14, 3, 31, 29, 13, 53, 45, 2, 59, 12, 32, 28, 30, 38, 34, 27, 7, 44, 19, 20, 16, 5, 9, 50, 49, 23, 33, 40, 42, 52, 11, 56, 4, 8, 54, 36, 10, 35, 21, 57, 17, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "12 0.48", "13 -0.14", "15 0.57", "17 -0.14", "18 -0.04", "19 -0.15", "2 -0.28", "21 -0.15", "22 0.3", "23 -0.14", "24 -0.15", "25 0.14", "27 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.01", "4 -0.66", "48 0.15", "49 0.37", "5 -0.73", "55 0.15", "56 0.15", "6 0.06", "62 0.15", "68 0.15", "69 0.15", "8 0.5", "9 0.57" } }, { 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 { 15, 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 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 32 hydrophobe", "1 5 donor", "5 2 18 27 30 31 rings", "5 6 7 10 11 14 hydrophobe", "6 13 17 19 21 23 24 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }