PC-Compounds ::= { { id { id cid 58170291 }, 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 }, element { f, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 11, 16, 18, 34, 21, 35, 13, 22, 10, 30, 10, 11, 15, 9, 14, 36, 37, 17, 22, 19, 25, 13, 23, 24, 20, 28, 29, 18, 38, 26, 27, 20, 39, 21, 21, 40, 41, 42, 26, 43, 27, 44, 30, 45, 46, 31, 47, 32, 48, 49, 33, 50, 33, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { -16793, 10, -4 }, { -27366, 10, -4 }, { -62393, 10, -4 }, { -74595, 10, -4 }, { 35339, 10, -4 }, { -46432, 10, -4 }, { -44061, 10, -4 }, { 6999, 10, -3 }, { 55204, 10, -4 }, { -50194, 10, -4 }, { -33789, 10, -4 }, { 13836, 10, -4 }, { 28121, 10, -4 }, { 75063, 10, -4 }, { -48239, 10, -4 }, { -1371, 10, -3 }, { 4744, 10, -3 }, { -58467, 10, -4 }, { -60402, 10, -4 }, { 33634, 10, -4 }, { -64556, 10, -4 }, { 48727, 10, -4 }, { 5214, 10, -4 }, { 8686, 10, -4 }, { -29889, 10, -4 }, { -856, 10, -3 }, { -5087, 10, -4 }, { 76081, 10, -4 }, { 78705, 10, -4 }, { -36474, 10, -4 }, { 8074, 10, -3 }, { 83364, 10, -4 }, { 84381, 10, -4 }, { -55606, 10, -4 }, { -87908, 10, -4 }, { 74704, 10, -4 }, { 73609, 10, -4 }, { -43187, 10, -4 }, { 52021, 10, -4 }, { -65281, 10, -4 }, { 2755, 10, -3 }, { 54185, 10, -4 }, { 9021, 10, -4 }, { 15246, 10, -4 }, { -22066, 10, -4 }, { -9046, 10, -4 }, { 73421, 10, -4 }, { 77941, 10, -4 }, { -33876, 10, -4 }, { 81563, 10, -4 }, { 86195, 10, -4 }, { 88014, 10, -4 }, { -60005, 10, -4 }, { -44975, 10, -4 }, { -57236, 10, -4 }, { -94748, 10, -4 }, { -89089, 10, -4 }, { -90431, 10, -4 } }, y { { -4162, 10, -4 }, { 18311, 10, -4 }, { -3958, 10, -4 }, { -22797, 10, -4 }, { 12828, 10, -4 }, { -10216, 10, -4 }, { 994, 10, -4 }, { 8693, 10, -4 }, { 101, 10, -2 }, { -8553, 10, -4 }, { 8864, 10, -4 }, { 14163, 10, -4 }, { 12729, 10, -4 }, { -5174, 10, -4 }, { 2458, 10, -4 }, { 16925, 10, -4 }, { 10043, 10, -4 }, { -5492, 10, -4 }, { -16367, 10, -4 }, { 11378, 10, -4 }, { -14914, 10, -4 }, { 11509, 10, -4 }, { 4131, 10, -4 }, { 25576, 10, -4 }, { 7172, 10, -4 }, { 5511, 10, -4 }, { 26958, 10, -4 }, { -9072, 10, -4 }, { -14025, 10, -4 }, { -2424, 10, -4 }, { -21822, 10, -4 }, { -26776, 10, -4 }, { -30675, 10, -4 }, { 5948, 10, -4 }, { -17865, 10, -4 }, { 15997, 10, -4 }, { 11506, 10, -4 }, { 9953, 10, -4 }, { 8959, 10, -4 }, { -23809, 10, -4 }, { 11383, 10, -4 }, { 11776, 10, -4 }, { -487, 10, -3 }, { 3352, 10, -3 }, { 13147, 10, -4 }, { 35872, 10, -4 }, { -2269, 10, -4 }, { -11121, 10, -4 }, { -4174, 10, -4 }, { -24848, 10, -4 }, { -33671, 10, -4 }, { -406, 10, -2 }, { 579, 10, -3 }, { 3577, 10, -4 }, { 16007, 10, -4 }, { -2522, 10, -3 }, { -8405, 10, -4 }, { -16522, 10, -4 } }, z { { -8177, 10, -4 }, { 3949, 10, -4 }, { -25336, 10, -4 }, { -8957, 10, -4 }, { 8443, 10, -4 }, { 27233, 10, -4 }, { 6034, 10, -4 }, { -5764, 10, -4 }, { -5063, 10, -4 }, { 14413, 10, -4 }, { 11414, 10, -4 }, { -1206, 10, -4 }, { -2988, 10, -4 }, { -2271, 10, -4 }, { -7303, 10, -4 }, { 224, 10, -3 }, { -16599, 10, -4 }, { -12392, 10, -4 }, { 9065, 10, -4 }, { -15629, 10, -4 }, { -4195, 10, -4 }, { 7104, 10, -4 }, { -563, 10, -3 }, { 494, 10, -3 }, { 24621, 10, -4 }, { -3906, 10, -4 }, { 6662, 10, -4 }, { 11083, 10, -4 }, { -12418, 10, -4 }, { 32039, 10, -4 }, { 14291, 10, -4 }, { -921, 10, -3 }, { 4144, 10, -4 }, { -33043, 10, -4 }, { -7588, 10, -4 }, { 96, 10, -3 }, { -15747, 10, -4 }, { -13304, 10, -4 }, { -26393, 10, -4 }, { 15344, 10, -4 }, { -24616, 10, -4 }, { 16477, 10, -4 }, { -10397, 10, -4 }, { 8423, 10, -4 }, { 29167, 10, -4 }, { 1145, 10, -3 }, { 19121, 10, -4 }, { -22862, 10, -4 }, { 42427, 10, -4 }, { 24689, 10, -4 }, { -1711, 10, -3 }, { 6642, 10, -4 }, { -4307, 10, -3 }, { -34208, 10, -4 }, { -29026, 10, -4 }, { -11909, 10, -4 }, { -12966, 10, -4 }, { 2979, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03779BB300000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1367264, 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 { 50787, 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 11240005563829699069", "10369192 42 9439404635995755417", "10930396 42 14548739500554608987", "11135926 11 18114185198794608787", "11456790 92 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"23576562 1 14996863124416077862", "25025965 108 18343291553171540463", "25269216 80 13984674684885957537", "3383291 50 18272651242807255478", "3711267 37 10953459600990561614", "397830 11 14261354652395780100", "406291 66 18410293580497712834", "4112364 45 11743541237944509138", "4403749 210 11959728270707513741", "44880568 143 16443068322288348036", "474113 269 18411979161254640935", "49967989 163 16298396776564059536", "504579 68 15285360634922582958", "504843 32 8502362317918035848", "5104073 3 15482123669488580204", "5109719 28 13542458783585928562", "5718773 13 18412826876530557264", "5937810 71 11530775799088631262", "9953998 17 14117804635214191975", "9962374 69 18341327865049723836" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68544, 10, -2 }, { 2926, 10, -2 }, { 27, 10, -1 }, { 24, 10, -1 }, { 2684, 10, -2 }, { 82, 10, -2 }, { -18, 10, -2 }, { 2707, 10, -2 }, { 776, 10, -2 }, { 326, 10, -2 }, { -19, 10, -2 }, { -459, 10, -2 }, { 2, 10, -1 }, { -42, 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 { 1528048, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 366, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 59, 94, 89, 91, 108, 38, 96, 92, 68, 81, 115, 48, 97, 101, 103, 49, 45, 102, 80, 104, 120, 95, 43, 37, 100, 121, 123, 117, 40, 60, 17, 61, 27, 110, 36, 112, 26, 64, 35, 22, 90, 84, 87, 93, 107, 32, 50, 46, 47, 67, 85, 19, 75, 88, 113, 79, 99, 86, 31, 41, 78, 16, 28, 66, 114, 39, 11, 98, 56, 62, 18, 83, 12, 119, 72, 23, 105, 15, 82, 58, 33, 2, 71, 77, 70, 69, 52, 7, 122, 65, 116, 63, 1, 55, 51, 3, 73, 13, 57, 74, 118, 30, 10, 44, 53, 6, 54, 21, 14, 5, 24, 111, 109, 106, 8, 20, 42, 29, 25, 4, 76, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.19", "10 0.31", "11 0.08", "13 0.31", "14 -0.14", "15 -0.15", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.17", "20 -0.15", "21 0.08", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.16", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "35 0.28", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "6 -0.62", "8 0.29", "9 -0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 12 16 23 24 26 27 rings", "6 14 28 29 31 32 33 rings", "6 5 9 13 17 20 22 rings", "6 6 7 10 11 25 30 rings", "6 7 10 15 18 19 21 rings" } } }, count { heavy-atom 35, 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 1 } } }