PC-Compounds ::= { { id { id cid 56544419 }, 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 }, element { s, o, o, o, o, o, 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, 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, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 22, 23, 15, 16, 19, 27, 30, 28, 31, 11, 14, 16, 15, 18, 41, 17, 19, 42, 21, 22, 12, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 17, 39, 40, 43, 44, 45, 20, 21, 46, 47, 23, 24, 48, 25, 26, 27, 49, 29, 50, 28, 29, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 15, below 32, parity any, 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 }, conformers { { x { { -36729, 10, -4 }, { 23263, 10, -4 }, { 17274, 10, -4 }, { 13345, 10, -4 }, { -1984, 10, -3 }, { -45081, 10, -4 }, { 38155, 10, -4 }, { 24025, 10, -4 }, { 22236, 10, -4 }, { -12837, 10, -4 }, { 35788, 10, -4 }, { 4964, 10, -3 }, { 57485, 10, -4 }, { 51888, 10, -4 }, { 27114, 10, -4 }, { 28795, 10, -4 }, { 33506, 10, -4 }, { 15623, 10, -4 }, { 12865, 10, -4 }, { 1895, 10, -4 }, { -11803, 10, -4 }, { -25514, 10, -4 }, { -23675, 10, -4 }, { -3053, 10, -3 }, { -22715, 10, -4 }, { -43195, 10, -4 }, { -27565, 10, -4 }, { -4023, 10, -3 }, { -48045, 10, -4 }, { -7022, 10, -4 }, { -58115, 10, -4 }, { 30628, 10, -4 }, { 49875, 10, -4 }, { 54136, 10, -4 }, { 68297, 10, -4 }, { 5535, 10, -3 }, { 57275, 10, -4 }, { 52113, 10, -4 }, { 36724, 10, -4 }, { 41539, 10, -4 }, { 27436, 10, -4 }, { 20982, 10, -4 }, { 6118, 10, -4 }, { 20591, 10, -4 }, { 13837, 10, -4 }, { 2138, 10, -4 }, { 3849, 10, -4 }, { -25287, 10, -4 }, { -1296, 10, -3 }, { -49657, 10, -4 }, { -57937, 10, -4 }, { -2193, 10, -4 }, { -7862, 10, -4 }, { -619, 10, -4 }, { -65752, 10, -4 }, { -58455, 10, -4 }, { -60371, 10, -4 } }, y { { 32472, 10, -4 }, { -14672, 10, -4 }, { 5744, 10, -4 }, { 30691, 10, -4 }, { -27412, 10, -4 }, { -32869, 10, -4 }, { -1967, 10, -4 }, { -34905, 10, -4 }, { 3034, 10, -3 }, { 22893, 10, -4 }, { -15989, 10, -4 }, { -22346, 10, -4 }, { -13792, 10, -4 }, { 173, 10, -4 }, { -21572, 10, -4 }, { 7933, 10, -4 }, { 22074, 10, -4 }, { -42565, 10, -4 }, { 34082, 10, -4 }, { 42834, 10, -4 }, { 36662, 10, -4 }, { 19558, 10, -4 }, { 43568, 10, -4 }, { 6019, 10, -4 }, { -4319, 10, -4 }, { 3279, 10, -4 }, { -17398, 10, -4 }, { -20139, 10, -4 }, { -98, 10, -2 }, { -23768, 10, -4 }, { -34809, 10, -4 }, { -16936, 10, -4 }, { -32942, 10, -4 }, { -21297, 10, -4 }, { -14288, 10, -4 }, { -17093, 10, -4 }, { 5391, 10, -4 }, { 6293, 10, -4 }, { 2346, 10, -3 }, { 24599, 10, -4 }, { -39564, 10, -4 }, { 33425, 10, -4 }, { -44453, 10, -4 }, { -52076, 10, -4 }, { -37193, 10, -4 }, { 5231, 10, -3 }, { 45218, 10, -4 }, { 54244, 10, -4 }, { -1693, 10, -4 }, { 10812, 10, -4 }, { -11201, 10, -4 }, { -3296, 10, -3 }, { -17137, 10, -4 }, { -19586, 10, -4 }, { -29525, 10, -4 }, { -32252, 10, -4 }, { -45497, 10, -4 } }, z { { -1244, 10, -4 }, { -14504, 10, -4 }, { 8944, 10, -4 }, { -15759, 10, -4 }, { 10357, 10, -4 }, { 72, 10, -4 }, { 2601, 10, -4 }, { -3016, 10, -4 }, { 5707, 10, -4 }, { 1134, 10, -4 }, { 5776, 10, -4 }, { 5794, 10, -4 }, { -4127, 10, -4 }, { -1889, 10, -4 }, { -5102, 10, -4 }, { 5159, 10, -4 }, { 2882, 10, -4 }, { -11938, 10, -4 }, { -3963, 10, -4 }, { 179, 10, -3 }, { 786, 10, -4 }, { 14, 10, -3 }, { -464, 10, -4 }, { 139, 10, -4 }, { 5298, 10, -4 }, { -5024, 10, -4 }, { 5295, 10, -4 }, { 132, 10, -4 }, { -5028, 10, -4 }, { 1544, 10, -3 }, { -5386, 10, -4 }, { 15392, 10, -4 }, { 3101, 10, -4 }, { 15747, 10, -4 }, { -2578, 10, -4 }, { -14365, 10, -4 }, { 6094, 10, -4 }, { -10947, 10, -4 }, { -7471, 10, -4 }, { 9847, 10, -4 }, { 534, 10, -3 }, { 15302, 10, -4 }, { -6889, 10, -4 }, { -13992, 10, -4 }, { -21282, 10, -4 }, { -3726, 10, -4 }, { 12305, 10, -4 }, { -939, 10, -4 }, { 9255, 10, -4 }, { -9426, 10, -4 }, { -9248, 10, -4 }, { 18916, 10, -4 }, { 24117, 10, -4 }, { 7608, 10, -4 }, { 422, 10, -4 }, { -16031, 10, -4 }, { -4615, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035ECCA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 868997, 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 { 55829, 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 { "10693767 8 17838879780029558455", "1100329 8 18337674114422140937", "11014199 57 18410576179895856096", "11136131 41 18261945346001439448", "11409948 41 17623271081899181927", "12107698 1 18409726296062641642", "12645989 146 18342179994508600678", "13122387 1 18266180539161433544", "13383661 66 17702690807768564542", "13402501 40 18410572885935449954", "13560911 43 18335418010476069922", "1361 2 17764020664153751555", "13989917 61 17833270101152523307", "144659 178 18263654957258910500", "14725015 67 18337943571389066506", "14790565 3 17331966019314952345", "14866123 147 18340207389344353921", "15320467 1 18194963178128854262", "15400415 2 17401766325167277800", "17492 89 18410569634545057921", "19930381 70 18266456688763845051", "20764821 26 18336559273343220828", "20775530 9 18410290315531316329", "21133410 171 17543854253829183451", "21344244 246 17763453312260291999", "22113638 7 17690837186961367817", "23559900 14 18338789113326939777", "24771750 20 16816585870208243885", "325973 47 18193277609655175107", "463206 1 18337958887179367520", "508706 21 18269553832150589983", "5309563 4 18340205301404146191", "56633871 153 18411991260779095753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59254, 10, -2 }, { 1162, 10, -2 }, { 699, 10, -2 }, { 1, 10, 0 }, { 318, 10, -2 }, { 246, 10, -2 }, { -5, 10, -2 }, { -877, 10, -2 }, { -106, 10, -2 }, { -411, 10, -2 }, { -8, 10, -1 }, { 28, 10, -2 }, { -42, 10, -2 }, { 37, 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 { 1241651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3379, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 279, 17, 102, 162, 152, 115, 288, 109, 136, 113, 95, 72, 205, 35, 131, 207, 242, 32, 271, 78, 148, 248, 20, 176, 146, 100, 110, 184, 244, 103, 48, 6, 151, 272, 262, 15, 124, 13, 12, 145, 68, 73, 125, 123, 190, 79, 36, 154, 53, 150, 44, 226, 280, 92, 247, 191, 87, 160, 185, 83, 158, 139, 163, 206, 43, 90, 56, 165, 64, 81, 249, 107, 213, 23, 11, 105, 254, 256, 67, 114, 121, 230, 7, 153, 77, 93, 252, 126, 183, 37, 89, 59, 203, 33, 3, 38, 104, 128, 212, 26, 210, 198, 196, 264, 161, 40, 277, 221, 2, 267, 273, 200, 49, 223, 127, 204, 222, 140, 227, 4, 19, 117, 98, 96, 18, 118, 251, 231, 170, 289, 157, 65, 122, 292, 71, 197, 236, 88, 284, 211, 285, 144, 134, 61, 120, 106, 54, 30, 194, 278, 229, 286, 187, 186, 46, 55, 52, 168, 14, 166, 97, 179, 94, 142, 143, 80, 22, 291, 45, 250, 173, 235, 5, 253, 270, 192, 149, 99, 8, 58, 177, 217, 91, 218, 276, 74, 76, 159, 195, 41, 246, 239, 174, 31, 263, 260, 287, 69, 259, 266, 257, 156, 234, 132, 238, 34, 202, 10, 116, 84, 135, 261, 137, 75, 269, 193, 50, 181, 141, 233, 220, 180, 214, 167, 240, 281, 283, 63, 175, 28, 164, 228, 112, 243, 172, 265, 85, 225, 119, 62, 274, 24, 241, 42, 216, 111, 129, 255, 101, 290, 208, 70, 209, 169, 21, 86, 138, 232, 224, 9, 178, 258, 47, 60, 39, 237, 171, 130, 188, 268, 25, 199, 51, 201, 108, 275, 189, 182, 155, 66, 215, 219, 82, 57, 29, 147, 245, 133, 27, 282 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 -0.57", "11 0.36", "14 0.3", "15 0.57", "16 0.57", "17 0.36", "18 0.3", "19 0.57", "2 -0.57", "20 0.24", "21 0.05", "22 0.33", "23 -0.11", "24 0.05", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.57", "30 0.28", "31 0.28", "4 -0.57", "41 0.37", "42 0.37", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "6 -0.36", "7 -0.66", "8 -0.73", "9 -0.73" } }, { 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 { 12, 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 { "11", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "5 1 10 21 22 23 rings", "5 7 11 12 13 14 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }