PC-Compounds ::= { { id { id cid 22588034 }, 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 }, element { f, f, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 35, 36, 16, 9, 10, 13, 11, 12, 15, 14, 16, 52, 19, 23, 21, 24, 11, 37, 38, 12, 39, 40, 41, 42, 43, 44, 14, 45, 46, 47, 48, 49, 50, 51, 17, 18, 20, 19, 53, 21, 22, 54, 22, 55, 24, 25, 26, 27, 28, 29, 30, 31, 56, 32, 57, 33, 58, 34, 59, 35, 60, 35, 61, 36, 62, 36, 63 }, order { single, single, double, 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, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -68568, 10, -4 }, { -831, 10, -2 }, { 33805, 10, -4 }, { 76384, 10, -4 }, { 101057, 10, -4 }, { 4017, 10, -3 }, { -16468, 10, -4 }, { -21812, 10, -4 }, { 78063, 10, -4 }, { 84624, 10, -4 }, { 92808, 10, -4 }, { 99371, 10, -4 }, { 62321, 10, -4 }, { 54034, 10, -4 }, { 115121, 10, -4 }, { 31053, 10, -4 }, { 17037, 10, -4 }, { 6776, 10, -4 }, { -6454, 10, -4 }, { 14667, 10, -4 }, { -9159, 10, -4 }, { 1464, 10, -4 }, { -29053, 10, -4 }, { -31687, 10, -4 }, { -39289, 10, -4 }, { -45004, 10, -4 }, { -44879, 10, -4 }, { -43622, 10, -4 }, { -50824, 10, -4 }, { -52094, 10, -4 }, { -54765, 10, -4 }, { -53507, 10, -4 }, { -63686, 10, -4 }, { -64955, 10, -4 }, { -59079, 10, -4 }, { -70751, 10, -4 }, { 74149, 10, -4 }, { 72905, 10, -4 }, { 838, 10, -2 }, { 81175, 10, -4 }, { 96259, 10, -4 }, { 93653, 10, -4 }, { 105057, 10, -4 }, { 103239, 10, -4 }, { 58401, 10, -4 }, { 61277, 10, -4 }, { 54343, 10, -4 }, { 57456, 10, -4 }, { 116387, 10, -4 }, { 119192, 10, -4 }, { 12117, 10, -3 }, { 37134, 10, -4 }, { 8833, 10, -4 }, { 22514, 10, -4 }, { -489, 10, -4 }, { -41628, 10, -4 }, { -39381, 10, -4 }, { -45453, 10, -4 }, { -4772, 10, -3 }, { -59105, 10, -4 }, { -56869, 10, -4 }, { -68203, 10, -4 }, { -70458, 10, -4 } }, y { { 44459, 10, -4 }, { -29674, 10, -4 }, { 1198, 10, -3 }, { -5344, 10, -4 }, { 7648, 10, -4 }, { -7682, 10, -4 }, { 9857, 10, -4 }, { -17404, 10, -4 }, { 9183, 10, -4 }, { -105, 10, -2 }, { 12804, 10, -4 }, { -6877, 10, -4 }, { -8789, 10, -4 }, { -4297, 10, -4 }, { 11082, 10, -4 }, { 87, 10, -3 }, { -3992, 10, -4 }, { 5196, 10, -4 }, { 898, 10, -4 }, { -17498, 10, -4 }, { -12908, 10, -4 }, { -21903, 10, -4 }, { 5157, 10, -4 }, { -8281, 10, -4 }, { 15336, 10, -4 }, { -13821, 10, -4 }, { 20175, 10, -4 }, { 20365, 10, -4 }, { -16412, 10, -4 }, { -166, 10, -2 }, { 30006, 10, -4 }, { 30196, 10, -4 }, { -21763, 10, -4 }, { -21952, 10, -4 }, { 35017, 10, -4 }, { -24534, 10, -4 }, { 14418, 10, -4 }, { 13142, 10, -4 }, { -21427, 10, -4 }, { -6561, 10, -4 }, { 8867, 10, -4 }, { 23732, 10, -4 }, { -10506, 10, -4 }, { -12078, 10, -4 }, { -4327, 10, -4 }, { -19665, 10, -4 }, { 6497, 10, -4 }, { -9225, 10, -4 }, { 21953, 10, -4 }, { 6701, 10, -4 }, { 761, 10, -3 }, { -16476, 10, -4 }, { 15877, 10, -4 }, { -24985, 10, -4 }, { -32607, 10, -4 }, { 16381, 10, -4 }, { 1672, 10, -3 }, { -14316, 10, -4 }, { -1465, 10, -3 }, { 33761, 10, -4 }, { 341, 10, -2 }, { -23774, 10, -4 }, { -24109, 10, -4 } }, z { { -1437, 10, -4 }, { -2797, 10, -4 }, { -1044, 10, -4 }, { 1255, 10, -4 }, { -6379, 10, -4 }, { 949, 10, -3 }, { 1006, 10, -4 }, { 514, 10, -4 }, { 2536, 10, -4 }, { -9747, 10, -4 }, { 4617, 10, -4 }, { -768, 10, -3 }, { -738, 10, -4 }, { 11208, 10, -4 }, { -4368, 10, -4 }, { 341, 10, -3 }, { 2638, 10, -4 }, { 2178, 10, -4 }, { 1456, 10, -4 }, { 2408, 10, -4 }, { 1206, 10, -4 }, { 1688, 10, -4 }, { 315, 10, -4 }, { 72, 10, -4 }, { -139, 10, -4 }, { -671, 10, -4 }, { 11703, 10, -4 }, { -12422, 10, -4 }, { -13094, 10, -4 }, { 11032, 10, -4 }, { 11265, 10, -4 }, { -12861, 10, -4 }, { -13811, 10, -4 }, { 10314, 10, -4 }, { -1016, 10, -4 }, { -2107, 10, -4 }, { -6291, 10, -4 }, { 11324, 10, -4 }, { -10197, 10, -4 }, { -19405, 10, -4 }, { 14276, 10, -4 }, { 5058, 10, -4 }, { -16328, 10, -4 }, { 1189, 10, -4 }, { -9977, 10, -4 }, { -1808, 10, -4 }, { 12846, 10, -4 }, { 20377, 10, -4 }, { -3857, 10, -4 }, { 4817, 10, -4 }, { -12818, 10, -4 }, { 13525, 10, -4 }, { 2425, 10, -4 }, { 2408, 10, -4 }, { 1426, 10, -4 }, { 21363, 10, -4 }, { -21749, 10, -4 }, { -22315, 10, -4 }, { 20797, 10, -4 }, { 20484, 10, -4 }, { -22421, 10, -4 }, { -2348, 10, -3 }, { 19425, 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 "0158AA8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1027043, 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 { 55867, 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 { "10 15 17895761690298058481", "10050765 1 18266737987747675579", "10076449 9 18131073766433346274", "10190206 1 17894346692269535219", "10669705 176 18341610395691726934", "11007060 377 18187650232072001938", "11061554 47 18272929463037240344", "11135926 11 16153428320810973818", "11315181 36 17676204688866804699", "12082328 90 18410290303041897510", "12089408 11 18186519892155372690", "12539745 222 17846503656317531915", "14118638 360 18334005082062821378", "14394314 77 18261112929236000828", "14512766 119 18264488373961691644", "15347591 1 18265894661733254299", "15399244 5 18410844466098860504", "15439362 3 17838336277566356861", "15461852 350 18413106173626468198", "15554971 5 18114175325266285594", "1577012 14 18187079517192255418", "16989713 51 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-585, 10, -2 }, { -1272, 10, -2 }, { -28, 10, -2 }, { -95, 10, -2 }, { 4, 10, -2 }, { 3, 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 { 1529245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3779, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 21, 10, 5, 6, 22, 20, 2, 19, 17, 4, 15, 3, 11, 16, 9, 13, 12, 23, 7, 14, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.19", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.3", "15 0.27", "16 0.54", "17 0.09", "18 -0.15", "19 0.31", "2 -0.19", "20 -0.15", "21 0.31", "22 -0.15", "23 0.31", "24 0.31", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "36 0.19", "4 -0.81", "5 -0.81", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.62", "8 -0.62", "9 0.27" } }, { 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 { 82, 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 { "11", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "6 17 18 19 20 21 22 rings", "6 25 27 28 31 32 35 rings", "6 26 29 30 33 34 36 rings", "6 4 5 9 10 11 12 rings", "6 7 8 19 21 23 24 rings" } } }, count { heavy-atom 36, 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 } } }