PC-Compounds ::= { { id { id cid 44303821 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 9, 23, 12, 29, 21, 55, 27, 62, 10, 18, 20, 7, 8, 10, 15, 9, 13, 14, 11, 16, 33, 12, 34, 17, 35, 12, 21, 36, 19, 18, 37, 38, 22, 23, 19, 39, 20, 40, 41, 22, 42, 43, 44, 45, 46, 47, 48, 24, 25, 26, 27, 30, 49, 50, 51, 52, 53, 28, 54, 28, 56, 57, 58, 59, 31, 60, 61, 32, 63, 64, 65, 66, 67 }, order { 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 8, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 16, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 7, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 6, bottom 17, below 35, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 12, bottom 21, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 11, bottom 24, below 25, parity clockwise, 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 }, conformers { { x { { 17925, 10, -4 }, { -7681, 10, -4 }, { -31024, 10, -4 }, { 45851, 10, -4 }, { 4668, 10, -4 }, { 3783, 10, -4 }, { 977, 10, -3 }, { -11755, 10, -4 }, { 5816, 10, -4 }, { 9901, 10, -4 }, { -16282, 10, -4 }, { -3848, 10, -4 }, { 7505, 10, -4 }, { 24305, 10, -4 }, { 6845, 10, -4 }, { -17852, 10, -4 }, { 2572, 10, -3 }, { 9117, 10, -4 }, { 3018, 10, -4 }, { -9982, 10, -4 }, { -28048, 10, -4 }, { 32306, 10, -4 }, { 28359, 10, -4 }, { -40708, 10, -4 }, { -23927, 10, -4 }, { 45709, 10, -4 }, { 41526, 10, -4 }, { 50314, 10, -4 }, { -9852, 10, -4 }, { -4654, 10, -3 }, { -59428, 10, -4 }, { -65512, 10, -4 }, { -1526, 10, -3 }, { 1027, 10, -4 }, { 6633, 10, -4 }, { -19558, 10, -4 }, { -2434, 10, -4 }, { 14441, 10, -4 }, { 11784, 10, -4 }, { -28132, 10, -4 }, { -18681, 10, -4 }, { 28641, 10, -4 }, { 29784, 10, -4 }, { 19706, 10, -4 }, { 4075, 10, -4 }, { 4858, 10, -4 }, { -13613, 10, -4 }, { -12373, 10, -4 }, { -3924, 10, -3 }, { -48524, 10, -4 }, { -32949, 10, -4 }, { -17678, 10, -4 }, { -19727, 10, -4 }, { 52559, 10, -4 }, { -38281, 10, -4 }, { 60775, 10, -4 }, { -15162, 10, -4 }, { -485, 10, -4 }, { -16299, 10, -4 }, { -39381, 10, -4 }, { -48654, 10, -4 }, { 5535, 10, -3 }, { -66736, 10, -4 }, { -57355, 10, -4 }, { -5858, 10, -3 }, { -74696, 10, -4 }, { -68008, 10, -4 } }, y { { 18685, 10, -4 }, { 2871, 10, -3 }, { 2367, 10, -3 }, { 26557, 10, -4 }, { -3221, 10, -3 }, { -9204, 10, -4 }, { -4047, 10, -4 }, { -8944, 10, -4 }, { 10555, 10, -4 }, { -23236, 10, -4 }, { 544, 10, -3 }, { 1525, 10, -3 }, { -13411, 10, -4 }, { -2332, 10, -4 }, { 1008, 10, -4 }, { -20323, 10, -4 }, { -2319, 10, -3 }, { -28273, 10, -4 }, { 13602, 10, -4 }, { -33401, 10, -4 }, { 10432, 10, -4 }, { -11349, 10, -4 }, { 10417, 10, -4 }, { 188, 10, -3 }, { 11445, 10, -4 }, { -7874, 10, -4 }, { 14118, 10, -4 }, { 4704, 10, -4 }, { 31507, 10, -4 }, { 1972, 10, -4 }, { -625, 10, -3 }, { -5909, 10, -4 }, { -11185, 10, -4 }, { 10879, 10, -4 }, { -27325, 10, -4 }, { 4951, 10, -4 }, { -11752, 10, -4 }, { -11004, 10, -4 }, { -1744, 10, -4 }, { -22331, 10, -4 }, { -17649, 10, -4 }, { -22864, 10, -4 }, { -32547, 10, -4 }, { -30952, 10, -4 }, { -34382, 10, -4 }, { 21881, 10, -4 }, { -40658, 10, -4 }, { -37847, 10, -4 }, { -8326, 10, -4 }, { 6043, 10, -4 }, { 13598, 10, -4 }, { 20174, 10, -4 }, { 2511, 10, -4 }, { -14547, 10, -4 }, { 27175, 10, -4 }, { 7258, 10, -4 }, { 41081, 10, -4 }, { 33098, 10, -4 }, { 242, 10, -2 }, { -2185, 10, -4 }, { 12262, 10, -4 }, { 27195, 10, -4 }, { -2357, 10, -4 }, { -16649, 10, -4 }, { -10024, 10, -4 }, { -11855, 10, -4 }, { 4334, 10, -4 } }, z { { 10287, 10, -4 }, { -225, 10, -4 }, { -5911, 10, -4 }, { 8509, 10, -4 }, { 1054, 10, -4 }, { -7385, 10, -4 }, { 6041, 10, -4 }, { -6755, 10, -4 }, { 9036, 10, -4 }, { -9534, 10, -4 }, { -2073, 10, -4 }, { -231, 10, -3 }, { 18038, 10, -4 }, { 3669, 10, -4 }, { -18487, 10, -4 }, { 1498, 10, -4 }, { -9887, 10, -4 }, { 14511, 10, -4 }, { -15727, 10, -4 }, { 15, 10, -4 }, { -10526, 10, -4 }, { -3143, 10, -4 }, { 691, 10, -3 }, { -8496, 10, -4 }, { -25215, 10, -4 }, { -4745, 10, -4 }, { 5285, 10, -4 }, { -301, 10, -4 }, { 13562, 10, -4 }, { 5661, 10, -4 }, { 6356, 10, -4 }, { 20287, 10, -4 }, { -16884, 10, -4 }, { 18889, 10, -4 }, { -19197, 10, -4 }, { 8375, 10, -4 }, { 22285, 10, -4 }, { 26215, 10, -4 }, { -27716, 10, -4 }, { -1653, 10, -4 }, { 12056, 10, -4 }, { -20474, 10, -4 }, { -5866, 10, -4 }, { 15545, 10, -4 }, { 22109, 10, -4 }, { -22452, 10, -4 }, { 7399, 10, -4 }, { -9738, 10, -4 }, { -12115, 10, -4 }, { -15022, 10, -4 }, { -31127, 10, -4 }, { -27281, 10, -4 }, { -29815, 10, -4 }, { -9902, 10, -4 }, { -11354, 10, -4 }, { -1851, 10, -4 }, { 13999, 10, -4 }, { 18967, 10, -4 }, { 18528, 10, -4 }, { 12817, 10, -4 }, { 8795, 10, -4 }, { 6514, 10, -4 }, { -828, 10, -4 }, { 3575, 10, -4 }, { 27693, 10, -4 }, { 20558, 10, -4 }, { 2323, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A405CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1585628, 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 { 69589, 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 { "10076449 9 18269293304499905214", "10165383 225 18412268371388116104", "10190108 129 18124063185641809929", "10675989 125 17034411806561954021", "10863032 1 18411409631722532566", "10948715 1 18410564085668662894", "1100329 8 18266740375300690025", "11115154 58 16980371256812828487", "11421498 54 17203618047303629595", "11578080 2 16413771925234123698", "11828532 37 16012437039134619651", "12035758 1 18410570725355748050", "12156800 1 17976564993001913134", "12422481 6 18189909788538834971", "12788726 201 18131347467334816848", "13140716 1 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18263922142309708753", "59755656 215 18410578370487595199", "6442390 28 18261109673186274474", "70251023 43 17770476669935248375" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63009, 10, -2 }, { 919, 10, -2 }, { 344, 10, -2 }, { 168, 10, -2 }, { 831, 10, -2 }, { 66, 10, -2 }, { -25, 10, -2 }, { -117, 10, -2 }, { 31, 10, -1 }, { -75, 10, -2 }, { 62, 10, -2 }, { 105, 10, -2 }, { -23, 10, -2 }, { 133, 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 { 142786, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3228, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 2, 6, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.27", "12 0.42", "14 -0.14", "15 -0.29", "17 0.14", "18 0.27", "19 -0.29", "2 -0.56", "20 0.27", "21 0.28", "22 -0.14", "23 0.08", "26 -0.15", "27 0.08", "28 -0.15", "29 0.28", "3 -0.68", "39 0.15", "4 -0.53", "46 0.15", "5 -0.81", "54 0.15", "55 0.4", "56 0.15", "6 0.14", "62 0.45", "7 0.14", "9 0.28" } }, { 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 { 64, 10, -1 } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 32 hydrophobe", "1 4 donor", "1 5 cation", "5 1 7 9 14 23 rings", "6 14 22 23 26 27 28 rings", "6 5 6 7 10 13 18 rings", "6 5 6 8 10 16 20 rings", "6 6 7 10 14 17 22 rings", "8 6 7 8 9 11 12 15 19 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }