PC-Compounds ::= { { id { id cid 44143147 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101 }, element { n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 10, 12, 14, 9, 11, 17, 8, 17, 19, 18, 30, 33, 17, 86, 32, 33, 33, 95, 96, 11, 15, 43, 12, 20, 44, 13, 18, 45, 46, 47, 48, 49, 16, 50, 51, 16, 52, 53, 26, 29, 54, 55, 56, 57, 58, 22, 59, 60, 31, 61, 62, 23, 24, 25, 63, 23, 64, 65, 66, 67, 27, 68, 69, 28, 70, 71, 35, 72, 73, 28, 74, 75, 76, 77, 78, 79, 80, 32, 34, 81, 36, 82, 83, 84, 85, 37, 87, 88, 89, 90, 91, 92, 93, 94, 38, 39, 40, 97, 41, 98, 42, 99, 42, 100, 101 }, order { single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 11, bottom 15, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 20, bottom 12, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 13, bottom 18, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 26, bottom 29, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 34, bottom 32, below 81, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101 }, conformers { { x { { 14832, 10, -4 }, { -21939, 10, -4 }, { -3872, 10, -3 }, { 38099, 10, -4 }, { -18969, 10, -4 }, { 4565, 10, -3 }, { 22231, 10, -4 }, { -43073, 10, -4 }, { -9873, 10, -4 }, { 26513, 10, -4 }, { -32641, 10, -4 }, { 2125, 10, -4 }, { 37966, 10, -4 }, { 16622, 10, -4 }, { -42683, 10, -4 }, { 31421, 10, -4 }, { -25898, 10, -4 }, { 28926, 10, -4 }, { -47013, 10, -4 }, { -10044, 10, -4 }, { -71277, 10, -4 }, { -55177, 10, -4 }, { -63789, 10, -4 }, { -80269, 10, -4 }, { -62074, 10, -4 }, { -45548, 10, -4 }, { -82985, 10, -4 }, { -71333, 10, -4 }, { -29032, 10, -4 }, { 52289, 10, -4 }, { -22194, 10, -4 }, { 57478, 10, -4 }, { 35269, 10, -4 }, { 55029, 10, -4 }, { -59224, 10, -4 }, { -21889, 10, -4 }, { 68957, 10, -4 }, { 79468, 10, -4 }, { 71355, 10, -4 }, { 92378, 10, -4 }, { 84263, 10, -4 }, { 94774, 10, -4 }, { -5309, 10, -3 }, { -962, 10, -3 }, { 2544, 10, -3 }, { -28871, 10, -4 }, { -36982, 10, -4 }, { 1639, 10, -4 }, { 1562, 10, -4 }, { 45399, 10, -4 }, { 43165, 10, -4 }, { 10645, 10, -4 }, { 14312, 10, -4 }, { -5027, 10, -3 }, { 33078, 10, -4 }, { 35583, 10, -4 }, { 19654, 10, -4 }, { 32687, 10, -4 }, { -53895, 10, -4 }, { -40861, 10, -4 }, { -9755, 10, -4 }, { -996, 10, -4 }, { -7741, 10, -3 }, { -48272, 10, -4 }, { -61587, 10, -4 }, { -57445, 10, -4 }, { -70967, 10, -4 }, { -75086, 10, -4 }, { -8951, 10, -3 }, { -57144, 10, -4 }, { -54295, 10, -4 }, { -37823, 10, -4 }, { -45275, 10, -4 }, { -8387, 10, -3 }, { -92403, 10, -4 }, { -75091, 10, -4 }, { -66101, 10, -4 }, { -20766, 10, -4 }, { -28899, 10, -4 }, { -26888, 10, -4 }, { 56594, 10, -4 }, { -31488, 10, -4 }, { -22494, 10, -4 }, { 62228, 10, -4 }, { 64699, 10, -4 }, { -24318, 10, -4 }, { 48006, 10, -4 }, { 53437, 10, -4 }, { -59741, 10, -4 }, { -67147, 10, -4 }, { -61258, 10, -4 }, { -12942, 10, -4 }, { -21941, 10, -4 }, { -30658, 10, -4 }, { 19876, 10, -4 }, { 14506, 10, -4 }, { 77775, 10, -4 }, { 63253, 10, -4 }, { 100556, 10, -4 }, { 86131, 10, -4 }, { 104824, 10, -4 } }, y { { -16728, 10, -4 }, { -16234, 10, -4 }, { -7404, 10, -4 }, { 534, 10, -4 }, { 6072, 10, -4 }, { 1275, 10, -4 }, { 444, 10, -4 }, { -21151, 10, -4 }, { -17611, 10, -4 }, { -14797, 10, -4 }, { -26067, 10, -4 }, { -15646, 10, -4 }, { -20473, 10, -4 }, { -30058, 10, -4 }, { -29373, 10, -4 }, { -30413, 10, -4 }, { -4776, 10, -4 }, { -228, 10, -4 }, { 1703, 10, -4 }, { -7447, 10, -4 }, { 29863, 10, -4 }, { 10592, 10, -4 }, { 20749, 10, -4 }, { 39941, 10, -4 }, { 38891, 10, -4 }, { -44308, 10, -4 }, { 50586, 10, -4 }, { 49829, 10, -4 }, { -27824, 10, -4 }, { 266, 10, -3 }, { -9167, 10, -4 }, { 826, 10, -4 }, { 687, 10, -4 }, { 16693, 10, -4 }, { -46944, 10, -4 }, { 758, 10, -4 }, { 17937, 10, -4 }, { 2181, 10, -3 }, { 15218, 10, -4 }, { 22963, 10, -4 }, { 16371, 10, -4 }, { 20245, 10, -4 }, { -21216, 10, -4 }, { -27727, 10, -4 }, { -20966, 10, -4 }, { -36186, 10, -4 }, { -25695, 10, -4 }, { -5816, 10, -4 }, { -2295, 10, -3 }, { -25456, 10, -4 }, { -12777, 10, -4 }, { -3165, 10, -3 }, { -38007, 10, -4 }, { -25609, 10, -4 }, { -27232, 10, -4 }, { -40475, 10, -4 }, { 4937, 10, -4 }, { 5249, 10, -4 }, { -3807, 10, -4 }, { 7823, 10, -4 }, { 2848, 10, -4 }, { -8695, 10, -4 }, { 2382, 10, -3 }, { 15796, 10, -4 }, { 4343, 10, -4 }, { 26669, 10, -4 }, { 15395, 10, -4 }, { 44469, 10, -4 }, { 35401, 10, -4 }, { 33636, 10, -4 }, { 43333, 10, -4 }, { -49161, 10, -4 }, { -49443, 10, -4 }, { 60527, 10, -4 }, { 4849, 10, -3 }, { 47214, 10, -4 }, { 59403, 10, -4 }, { -31594, 10, -4 }, { -3366, 10, -3 }, { -17515, 10, -4 }, { -4992, 10, -4 }, { -7428, 10, -4 }, { -1937, 10, -3 }, { -8994, 10, -4 }, { 8387, 10, -4 }, { 12955, 10, -4 }, { 1948, 10, -3 }, { 24241, 10, -4 }, { -43369, 10, -4 }, { -42085, 10, -4 }, { -57701, 10, -4 }, { -648, 10, -4 }, { 11063, 10, -4 }, { -601, 10, -4 }, { 671, 10, -4 }, { -558, 10, -4 }, { 24142, 10, -4 }, { 12162, 10, -4 }, { 26018, 10, -4 }, { 14249, 10, -4 }, { 21151, 10, -4 } }, z { { -1133, 10, -3 }, { -5865, 10, -4 }, { 5682, 10, -4 }, { 1219, 10, -3 }, { 2436, 10, -4 }, { 337, 10, -2 }, { 29696, 10, -4 }, { 3105, 10, -4 }, { -13663, 10, -4 }, { -2625, 10, -4 }, { -7135, 10, -4 }, { -4267, 10, -4 }, { -11038, 10, -4 }, { -1714, 10, -3 }, { 15943, 10, -4 }, { -2057, 10, -3 }, { 949, 10, -4 }, { 1114, 10, -4 }, { 13224, 10, -4 }, { -25213, 10, -4 }, { 1867, 10, -4 }, { 3881, 10, -4 }, { 1143, 10, -3 }, { 8959, 10, -4 }, { -6287, 10, -4 }, { 13499, 10, -4 }, { -1627, 10, -4 }, { -11506, 10, -4 }, { 22722, 10, -4 }, { 10227, 10, -4 }, { -34397, 10, -4 }, { 24605, 10, -4 }, { 25643, 10, -4 }, { 4957, 10, -4 }, { 7361, 10, -4 }, { -4592, 10, -3 }, { -611, 10, -4 }, { 7701, 10, -4 }, { -14079, 10, -4 }, { 2544, 10, -4 }, { -19236, 10, -4 }, { -10925, 10, -4 }, { -1324, 10, -4 }, { -17889, 10, -4 }, { 6419, 10, -4 }, { -5599, 10, -4 }, { -17178, 10, -4 }, { 435, 10, -4 }, { 3928, 10, -4 }, { -472, 10, -3 }, { -16866, 10, -4 }, { -26166, 10, -4 }, { -9931, 10, -4 }, { 22919, 10, -4 }, { -30931, 10, -4 }, { -19442, 10, -4 }, { 3755, 10, -4 }, { -7604, 10, -4 }, { 19729, 10, -4 }, { 1992, 10, -3 }, { -21465, 10, -4 }, { -31292, 10, -4 }, { -4959, 10, -4 }, { -2857, 10, -4 }, { -2467, 10, -4 }, { 18145, 10, -4 }, { 17767, 10, -4 }, { 17502, 10, -4 }, { 12669, 10, -4 }, { -14521, 10, -4 }, { 44, 10, -4 }, { 7463, 10, -4 }, { 23205, 10, -4 }, { 2872, 10, -4 }, { -6829, 10, -4 }, { -21467, 10, -4 }, { -12385, 10, -4 }, { 16628, 10, -4 }, { 32011, 10, -4 }, { 25684, 10, -4 }, { 3679, 10, -4 }, { -2889, 10, -3 }, { -38381, 10, -4 }, { 25706, 10, -4 }, { 27741, 10, -4 }, { 7797, 10, -4 }, { -2988, 10, -4 }, { 12779, 10, -4 }, { -2965, 10, -4 }, { 1314, 10, -3 }, { 7223, 10, -4 }, { -52068, 10, -4 }, { -42227, 10, -4 }, { -52327, 10, -4 }, { 39561, 10, -4 }, { 23218, 10, -4 }, { 18172, 10, -4 }, { -20648, 10, -4 }, { 9006, 10, -4 }, { -29722, 10, -4 }, { -14943, 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 "02A1922B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 981721, 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 { 65973, 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 { "11621639 183 18261399948656190217", "13008946 113 18411703150236200550", "13560911 23 18042126616550127817", "14150022 121 18261673779044717047", "14904525 67 18199180866675098376", "15350500 55 18411702054186226557", "15351334 14 17846498140782562468", "19304152 47 18341896354472506479", "21033648 29 18189622644859031197", "3918712 181 18342175527441925936", "57527293 21 17967806124930614058", "6523845 18 17345203387799450402", "9982175 41 18411703188568905801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82947, 10, -2 }, { 279, 10, -1 }, { 624, 10, -2 }, { 322, 10, -2 }, { 274, 10, -1 }, { 243, 10, -2 }, { -168, 10, -2 }, { 4008, 10, -2 }, { 332, 10, -2 }, { -1893, 10, -2 }, { -1, 10, -1 }, { 141, 10, -2 }, { -118, 10, -2 }, { 232, 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 { 1712086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4715, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 44, 64, 52, 56, 42, 29, 83, 77, 27, 72, 24, 26, 34, 67, 73, 65, 82, 55, 25, 57, 66, 79, 51, 14, 63, 10, 18, 30, 32, 58, 31, 80, 46, 7, 71, 85, 40, 38, 45, 16, 36, 19, 17, 62, 35, 20, 74, 41, 47, 13, 37, 59, 69, 12, 76, 60, 68, 8, 70, 28, 15, 50, 21, 48, 53, 81, 39, 23, 75, 33, 2, 49, 54, 84, 61, 5, 78, 43, 3, 22, 9, 4, 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 { "34", "1 -0.81", "10 0.27", "100 0.15", "101 0.15", "11 0.37", "12 0.27", "14 0.27", "17 0.55", "18 0.37", "19 0.37", "2 -0.79", "3 -0.79", "30 0.37", "32 0.25", "33 0.55", "34 0.14", "37 -0.14", "38 -0.15", "39 -0.15", "4 -0.79", "40 -0.15", "41 -0.15", "42 -0.15", "5 -0.85", "6 -0.7", "7 -0.85", "8 0.37", "86 0.4", "9 0.37", "95 0.4", "96 0.4", "97 0.15", "98 0.15", "99 0.15" } }, { 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 { 184, 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 cation", "1 29 hydrophobe", "1 35 hydrophobe", "1 36 hydrophobe", "1 5 donor", "1 7 donor", "4 2 3 5 17 cation", "4 4 6 7 33 cation", "5 1 10 13 14 16 rings", "5 2 3 8 11 17 rings", "5 21 24 25 27 28 rings", "5 4 6 30 32 33 rings", "6 37 38 39 40 41 42 rings" } } }, count { heavy-atom 42, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }