PC-Compound ::= { id { id cid 60193775 }, 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 }, element { o, o, o, o, 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, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 15, 49, 16, 19, 33, 34, 10, 12, 17, 13, 14, 19, 16, 22, 48, 24, 25, 26, 10, 11, 13, 35, 14, 36, 12, 15, 37, 16, 38, 39, 40, 18, 41, 42, 43, 44, 45, 21, 46, 20, 21, 23, 47, 24, 50, 51, 29, 30, 52, 53, 28, 56, 57, 27, 54, 55, 28, 60, 61, 58, 59, 31, 62, 32, 63, 33, 64, 33, 65, 66, 67, 68 }, order { single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 14, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 16, bottom 11, below 38, 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 }, conformers { { x { { -30078, 10, -4 }, { -25132, 10, -4 }, { 34366, 10, -4 }, { 81904, 10, -4 }, { -12156, 10, -4 }, { 17645, 10, -4 }, { -43856, 10, -4 }, { -69341, 10, -4 }, { -3226, 10, -4 }, { -445, 10, -4 }, { -14288, 10, -4 }, { -22419, 10, -4 }, { 9982, 10, -4 }, { 1208, 10, -3 }, { -22416, 10, -4 }, { -3039, 10, -3 }, { -17043, 10, -4 }, { 17659, 10, -4 }, { 29242, 10, -4 }, { 35521, 10, -4 }, { 29674, 10, -4 }, { -53672, 10, -4 }, { 47674, 10, -4 }, { -59564, 10, -4 }, { -78082, 10, -4 }, { -63083, 10, -4 }, { -74628, 10, -4 }, { -84502, 10, -4 }, { 59208, 10, -4 }, { 47646, 10, -4 }, { 70711, 10, -4 }, { 59149, 10, -4 }, { 70681, 10, -4 }, { 81179, 10, -4 }, { -6861, 10, -4 }, { 1496, 10, -4 }, { -9984, 10, -4 }, { -28645, 10, -4 }, { 15575, 10, -4 }, { 8967, 10, -4 }, { -29134, 10, -4 }, { -1581, 10, -3 }, { -2544, 10, -3 }, { -92, 10, -2 }, { -20328, 10, -4 }, { 13447, 10, -4 }, { 337, 10, -2 }, { -47202, 10, -4 }, { -35148, 10, -4 }, { -48834, 10, -4 }, { -61469, 10, -4 }, { -64476, 10, -4 }, { -5168, 10, -3 }, { -55223, 10, -4 }, { -5881, 10, -3 }, { -85589, 10, -4 }, { -72363, 10, -4 }, { -86397, 10, -4 }, { -94074, 10, -4 }, { -7942, 10, -3 }, { -71243, 10, -4 }, { 59452, 10, -4 }, { 38726, 10, -4 }, { 79668, 10, -4 }, { 5843, 10, -3 }, { 79349, 10, -4 }, { 73863, 10, -4 }, { 90975, 10, -4 } }, y { { -7264, 10, -4 }, { 3666, 10, -4 }, { -8474, 10, -4 }, { 27657, 10, -4 }, { -21323, 10, -4 }, { -17258, 10, -4 }, { -10166, 10, -4 }, { 16609, 10, -4 }, { -27539, 10, -4 }, { -27596, 10, -4 }, { -171, 10, -2 }, { -19389, 10, -4 }, { -23963, 10, -4 }, { -19296, 10, -4 }, { -18967, 10, -4 }, { -7309, 10, -4 }, { -28964, 10, -4 }, { -13947, 10, -4 }, { -10006, 10, -4 }, { -3945, 10, -4 }, { -6072, 10, -4 }, { -259, 10, -4 }, { 4326, 10, -4 }, { 6613, 10, -4 }, { 20636, 10, -4 }, { 29001, 10, -4 }, { 38912, 10, -4 }, { 33396, 10, -4 }, { 591, 10, -4 }, { 159, 10, -2 }, { 843, 10, -3 }, { 2374, 10, -3 }, { 20005, 10, -4 }, { 39357, 10, -4 }, { -37323, 10, -4 }, { -37868, 10, -4 }, { -6976, 10, -4 }, { -28369, 10, -4 }, { -32933, 10, -4 }, { -17507, 10, -4 }, { -27589, 10, -4 }, { -20328, 10, -4 }, { -23839, 10, -4 }, { -29944, 10, -4 }, { -39022, 10, -4 }, { -15304, 10, -4 }, { -1841, 10, -4 }, { -19605, 10, -4 }, { -8678, 10, -4 }, { 6936, 10, -4 }, { -5459, 10, -4 }, { -1108, 10, -4 }, { 10893, 10, -4 }, { 32423, 10, -4 }, { 28107, 10, -4 }, { 13019, 10, -4 }, { 22823, 10, -4 }, { 40546, 10, -4 }, { 31218, 10, -4 }, { 39458, 10, -4 }, { 4898, 10, -3 }, { -8423, 10, -4 }, { 18988, 10, -4 }, { 5465, 10, -4 }, { 32604, 10, -4 }, { 36849, 10, -4 }, { 46518, 10, -4 }, { 44227, 10, -4 } }, z { { -26336, 10, -4 }, { 675, 10, -3 }, { -19357, 10, -4 }, { 485, 10, -4 }, { 11712, 10, -4 }, { -5996, 10, -4 }, { 6564, 10, -4 }, { 2155, 10, -4 }, { -9751, 10, -4 }, { 5405, 10, -4 }, { -11348, 10, -4 }, { 1366, 10, -4 }, { -16431, 10, -4 }, { 6455, 10, -4 }, { -24091, 10, -4 }, { 5093, 10, -4 }, { 23137, 10, -4 }, { 17368, 10, -4 }, { -8284, 10, -4 }, { 4052, 10, -4 }, { 15998, 10, -4 }, { 1035, 10, -3 }, { 3105, 10, -4 }, { -188, 10, -3 }, { -8858, 10, -4 }, { 6761, 10, -4 }, { 6622, 10, -4 }, { -3617, 10, -4 }, { 10005, 10, -4 }, { -468, 10, -3 }, { 9123, 10, -4 }, { -5564, 10, -4 }, { 1338, 10, -4 }, { -765, 10, -3 }, { -1315, 10, -3 }, { 875, 10, -3 }, { -11376, 10, -4 }, { 293, 10, -4 }, { -19324, 10, -4 }, { -2521, 10, -3 }, { -23458, 10, -4 }, { -32714, 10, -4 }, { 2795, 10, -3 }, { 30723, 10, -4 }, { 20281, 10, -4 }, { 27258, 10, -4 }, { 25159, 10, -4 }, { 4885, 10, -4 }, { -34512, 10, -4 }, { 17042, 10, -4 }, { 16027, 10, -4 }, { -7959, 10, -4 }, { -8211, 10, -4 }, { -94, 10, -4 }, { 16795, 10, -4 }, { -11186, 10, -4 }, { -17968, 10, -4 }, { -11687, 10, -4 }, { 1265, 10, -4 }, { 16468, 10, -4 }, { 3971, 10, -4 }, { 16082, 10, -4 }, { -10079, 10, -4 }, { 14512, 10, -4 }, { -11774, 10, -4 }, { -18154, 10, -4 }, { -3756, 10, -4 }, { -7188, 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 "03967BEF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 947496, 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 { 66443, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype 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"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, 34, 18, 30, 12, 32, 28, 37, 31, 36, 11, 6, 10, 29, 8, 23, 5, 22, 21, 16, 9, 33, 35, 7, 14, 26, 15, 2, 20, 25, 17, 19, 3, 24, 13, 4, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "38", "1 -0.68", "10 0.41", "12 0.33", "13 0.3", "14 -0.03", "15 0.28", "16 0.57", "17 0.27", "18 -0.15", "19 0.62", "2 -0.57", "20 -0.01", "21 -0.15", "22 0.3", "23 0.03", "24 0.27", "25 0.27", "26 0.27", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "4 -0.36", "46 0.15", "47 0.15", "48 0.37", "49 0.4", "5 -0.81", "6 -0.47", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.73", "8 -0.81" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 8 cation", "5 5 9 10 11 12 rings", "5 6 9 10 13 14 rings", "5 8 25 26 27 28 rings", "6 23 29 30 31 32 33 rings", "6 6 14 18 19 20 21 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }