PC-Compounds ::= { { id { id cid 3082529 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 24, 25, 25, 26, 26, 29, 29, 29 }, aid2 { 23, 29, 23, 27, 28, 61, 28, 7, 10, 11, 17, 8, 12, 30, 9, 16, 31, 13, 14, 32, 15, 20, 33, 13, 34, 35, 15, 36, 37, 38, 39, 19, 21, 22, 40, 41, 18, 23, 42, 43, 44, 45, 19, 46, 47, 25, 24, 48, 49, 50, 51, 52, 26, 53, 28, 54, 55, 27, 56, 27, 57, 58, 59, 60 }, order { single, single, double, 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 8, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 15, bottom 20, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 9, top 19, bottom 21, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 8, top 18, bottom 23, below 42, 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 }, conformers { { x { { -30098, 10, -4 }, { -13716, 10, -4 }, { -5867, 10, -3 }, { 6554, 10, -3 }, { 7149, 10, -3 }, { 20361, 10, -4 }, { 8283, 10, -4 }, { -4581, 10, -4 }, { -8176, 10, -4 }, { 31266, 10, -4 }, { 17039, 10, -4 }, { 13647, 10, -4 }, { 4068, 10, -4 }, { -21187, 10, -4 }, { 28381, 10, -4 }, { -1644, 10, -3 }, { 24057, 10, -4 }, { -28875, 10, -4 }, { -32243, 10, -4 }, { 45707, 10, -4 }, { -19022, 10, -4 }, { -25335, 10, -4 }, { -1968, 10, -3 }, { 4856, 10, -3 }, { -44226, 10, -4 }, { -37229, 10, -4 }, { -4762, 10, -3 }, { 6295, 10, -3 }, { -34253, 10, -4 }, { 6672, 10, -4 }, { -2545, 10, -4 }, { -10403, 10, -4 }, { 29449, 10, -4 }, { 15888, 10, -4 }, { 24715, 10, -4 }, { 8174, 10, -4 }, { 12974, 10, -4 }, { 5918, 10, -4 }, { 1878, 10, -4 }, { 34838, 10, -4 }, { 30114, 10, -4 }, { -13604, 10, -4 }, { 15802, 10, -4 }, { 27059, 10, -4 }, { 32373, 10, -4 }, { -27022, 10, -4 }, { -3741, 10, -3 }, { 48452, 10, -4 }, { 52268, 10, -4 }, { -28486, 10, -4 }, { -14831, 10, -4 }, { -12244, 10, -4 }, { -18208, 10, -4 }, { 46178, 10, -4 }, { 43089, 10, -4 }, { -51801, 10, -4 }, { -39573, 10, -4 }, { -42574, 10, -4 }, { -26051, 10, -4 }, { -37687, 10, -4 }, { 74956, 10, -4 } }, y { { 30193, 10, -4 }, { 18873, 10, -4 }, { -18466, 10, -4 }, { -23448, 10, -4 }, { -3965, 10, -4 }, { 1868, 10, -4 }, { 11439, 10, -4 }, { 5503, 10, -4 }, { -7722, 10, -4 }, { 11044, 10, -4 }, { -10542, 10, -4 }, { 24545, 10, -4 }, { -17311, 10, -4 }, { -1457, 10, -3 }, { 24842, 10, -4 }, { 15415, 10, -4 }, { -237, 10, -3 }, { 8702, 10, -4 }, { -4004, 10, -4 }, { 6599, 10, -4 }, { -20531, 10, -4 }, { -26223, 10, -4 }, { 21502, 10, -4 }, { -6934, 10, -4 }, { -5312, 10, -4 }, { -27551, 10, -4 }, { -17237, 10, -4 }, { -11078, 10, -4 }, { 36737, 10, -4 }, { 13215, 10, -4 }, { 2942, 10, -4 }, { -4972, 10, -4 }, { 12005, 10, -4 }, { -7788, 10, -4 }, { -18245, 10, -4 }, { 3322, 10, -3 }, { 24753, 10, -4 }, { -22055, 10, -4 }, { -25438, 10, -4 }, { 26845, 10, -4 }, { 32834, 10, -4 }, { 23779, 10, -4 }, { -7289, 10, -4 }, { 6135, 10, -4 }, { -9492, 10, -4 }, { 6272, 10, -4 }, { 15589, 10, -4 }, { 6388, 10, -4 }, { 14145, 10, -4 }, { -24073, 10, -4 }, { -1329, 10, -3 }, { -29143, 10, -4 }, { -34321, 10, -4 }, { -6867, 10, -4 }, { -14796, 10, -4 }, { 2427, 10, -4 }, { -36231, 10, -4 }, { 43391, 10, -4 }, { 42718, 10, -4 }, { 29364, 10, -4 }, { -25947, 10, -4 } }, z { { 3385, 10, -4 }, { 15095, 10, -4 }, { 12007, 10, -4 }, { 10495, 10, -4 }, { 447, 10, -4 }, { -3251, 10, -4 }, { -2323, 10, -4 }, { -8228, 10, -4 }, { -58, 10, -3 }, { 2815, 10, -4 }, { 5132, 10, -4 }, { -8004, 10, -4 }, { 375, 10, -4 }, { -6314, 10, -4 }, { -3542, 10, -4 }, { -8622, 10, -4 }, { -17683, 10, -4 }, { -14572, 10, -4 }, { -7105, 10, -4 }, { 1008, 10, -4 }, { -20416, 10, -4 }, { 2569, 10, -4 }, { 4741, 10, -4 }, { 7405, 10, -4 }, { -119, 10, -3 }, { 852, 10, -3 }, { 6833, 10, -4 }, { 5587, 10, -4 }, { 15415, 10, -4 }, { 8383, 10, -4 }, { -1869, 10, -3 }, { 9837, 10, -4 }, { 13626, 10, -4 }, { 15695, 10, -4 }, { 4761, 10, -4 }, { -4181, 10, -4 }, { -18938, 10, -4 }, { -9312, 10, -4 }, { 739, 10, -3 }, { -12166, 10, -4 }, { 3751, 10, -4 }, { -15155, 10, -4 }, { -22894, 10, -4 }, { -23886, 10, -4 }, { -17724, 10, -4 }, { -25108, 10, -4 }, { -1468, 10, -3 }, { -9612, 10, -4 }, { 5552, 10, -4 }, { -24707, 10, -4 }, { -27465, 10, -4 }, { -20237, 10, -4 }, { 3946, 10, -4 }, { 18081, 10, -4 }, { 2264, 10, -4 }, { -1862, 10, -4 }, { 14572, 10, -4 }, { 12966, 10, -4 }, { 195, 10, -2 }, { 22734, 10, -4 }, { 9346, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002F092100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 898061, 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 { 45832, 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 16830657947474193712", "11135609 12 18334295370591315826", "11456790 92 18269288988484833403", "12107698 1 18410293644125526822", "12166972 35 17676208009081882836", "12236239 1 17748543732549229606", "12422481 6 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label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3119, 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 "2010.05.05" }, value ivec { 1, 12, 3, 10, 4, 13, 9, 2, 7, 5, 8, 11, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "14 0.28", "16 0.06", "18 0.14", "19 -0.28", "2 -0.57", "22 -0.29", "23 0.66", "24 0.06", "25 -0.14", "26 -0.14", "27 0.54", "28 0.66", "29 0.28", "3 -0.57", "4 -0.65", "5 -0.57", "53 0.15", "56 0.15", "57 0.15", "61 0.5" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 28 anion", "5 6 7 10 12 15 rings", "6 14 19 22 25 26 27 rings", "6 6 7 8 9 11 13 rings", "6 8 9 14 16 18 19 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 6, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }