PC-Compounds ::= { { id { id cid 24979561 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35 }, aid2 { 26, 27, 15, 16, 19, 28, 24, 30, 25, 26, 13, 15, 17, 16, 18, 41, 21, 25, 26, 33, 35, 13, 14, 16, 36, 37, 38, 15, 39, 40, 19, 20, 21, 42, 43, 22, 23, 44, 45, 46, 24, 47, 24, 48, 27, 29, 49, 50, 51, 31, 52, 53, 54, 55, 32, 33, 34, 56, 57, 35, 58, 59 }, order { single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 16, below 36, parity any, type tetrahedral }, planar { left 27, ltop 1, lbottom 25, right 29, rtop 31, rbottom 52, parity same, type planar } }, 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 }, conformers { { x { { 6006, 10, -4 }, { -9516, 10, -4 }, { -32904, 10, -4 }, { -12007, 10, -4 }, { 35559, 10, -4 }, { -15323, 10, -4 }, { -14352, 10, -4 }, { -14068, 10, -4 }, { -39737, 10, -4 }, { -1759, 10, -3 }, { 49178, 10, -4 }, { -36073, 10, -4 }, { -26061, 10, -4 }, { -31695, 10, -4 }, { -16884, 10, -4 }, { -3593, 10, -3 }, { -1424, 10, -4 }, { -4064, 10, -3 }, { -696, 10, -4 }, { 10274, 10, -4 }, { -31362, 10, -4 }, { 11732, 10, -4 }, { 22701, 10, -4 }, { 2343, 10, -3 }, { -10819, 10, -4 }, { -10418, 10, -4 }, { 313, 10, -3 }, { -10288, 10, -4 }, { 12075, 10, -4 }, { 4711, 10, -3 }, { 26054, 10, -4 }, { 29481, 10, -4 }, { 36183, 10, -4 }, { 42746, 10, -4 }, { 52129, 10, -4 }, { -46315, 10, -4 }, { -29867, 10, -4 }, { -23907, 10, -4 }, { -36488, 10, -4 }, { -33523, 10, -4 }, { -42622, 10, -4 }, { -38747, 10, -4 }, { -51012, 10, -4 }, { 10068, 10, -4 }, { -32224, 10, -4 }, { -34365, 10, -4 }, { 13024, 10, -4 }, { 31389, 10, -4 }, { -20295, 10, -4 }, { -5227, 10, -4 }, { -5349, 10, -4 }, { 9314, 10, -4 }, { 55866, 10, -4 }, { 47719, 10, -4 }, { 47634, 10, -4 }, { 21941, 10, -4 }, { 34162, 10, -4 }, { 45656, 10, -4 }, { 62608, 10, -4 } }, y { { 12822, 10, -4 }, { -18935, 10, -4 }, { 11687, 10, -4 }, { -324, 10, -2 }, { -3084, 10, -3 }, { 38416, 10, -4 }, { 6735, 10, -4 }, { -18735, 10, -4 }, { 8646, 10, -4 }, { 23256, 10, -4 }, { 27151, 10, -4 }, { -1055, 10, -3 }, { -17129, 10, -4 }, { -14885, 10, -4 }, { -17599, 10, -4 }, { 4416, 10, -4 }, { -21887, 10, -4 }, { 22578, 10, -4 }, { -28646, 10, -4 }, { -18136, 10, -4 }, { 25995, 10, -4 }, { -31653, 10, -4 }, { -21144, 10, -4 }, { -27904, 10, -4 }, { 2985, 10, -3 }, { 13713, 10, -4 }, { 24865, 10, -4 }, { -39262, 10, -4 }, { 2932, 10, -3 }, { -26715, 10, -4 }, { 24771, 10, -4 }, { 14268, 10, -4 }, { 30826, 10, -4 }, { 10199, 10, -4 }, { 16906, 10, -4 }, { -13856, 10, -4 }, { -27072, 10, -4 }, { -11334, 10, -4 }, { -24358, 10, -4 }, { -7629, 10, -4 }, { 1769, 10, -4 }, { 28893, 10, -4 }, { 24349, 10, -4 }, { -12681, 10, -4 }, { 36703, 10, -4 }, { 205, 10, -2 }, { -36871, 10, -4 }, { -18001, 10, -4 }, { -41477, 10, -4 }, { -4888, 10, -3 }, { -3295, 10, -3 }, { 36984, 10, -4 }, { -29889, 10, -4 }, { -31684, 10, -4 }, { -15811, 10, -4 }, { 9263, 10, -4 }, { 39082, 10, -4 }, { 2057, 10, -4 }, { 14116, 10, -4 } }, z { { -15663, 10, -4 }, { 33376, 10, -4 }, { 19439, 10, -4 }, { -14648, 10, -4 }, { -12435, 10, -4 }, { 3033, 10, -4 }, { -31133, 10, -4 }, { 9982, 10, -4 }, { -2605, 10, -4 }, { -14756, 10, -4 }, { -361, 10, -4 }, { 11279, 10, -4 }, { 1967, 10, -4 }, { 25164, 10, -4 }, { 23708, 10, -4 }, { 10014, 10, -4 }, { 4148, 10, -4 }, { -6334, 10, -4 }, { -8032, 10, -4 }, { 10755, 10, -4 }, { -17871, 10, -4 }, { -13607, 10, -4 }, { 518, 10, -3 }, { -6999, 10, -4 }, { -4451, 10, -4 }, { -21901, 10, -4 }, { -3752, 10, -4 }, { -27028, 10, -4 }, { 5085, 10, -4 }, { -5147, 10, -4 }, { 6277, 10, -4 }, { 1472, 10, -3 }, { -983, 10, -4 }, { 15631, 10, -4 }, { 7952, 10, -4 }, { 9166, 10, -4 }, { -622, 10, -4 }, { -7055, 10, -4 }, { 27895, 10, -4 }, { 33127, 10, -4 }, { -9503, 10, -4 }, { 2396, 10, -4 }, { -9382, 10, -4 }, { 20133, 10, -4 }, { -20055, 10, -4 }, { -26861, 10, -4 }, { -23029, 10, -4 }, { 10846, 10, -4 }, { -30885, 10, -4 }, { -25657, 10, -4 }, { -34495, 10, -4 }, { 12291, 10, -4 }, { -10904, 10, -4 }, { 4595, 10, -4 }, { -4291, 10, -4 }, { 20726, 10, -4 }, { -7747, 10, -4 }, { 22167, 10, -4 }, { 8303, 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 "017D286900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1028841, 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 { 55826, 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 { "11513181 2 18201721738618211814", "12156800 1 17459208363805831628", "12422481 6 18334006221009123152", "13402501 40 18263928739273778482", "1361 2 18270099246369584029", "14020679 6 17619079330175628545", "14114206 34 16320045799953766772", "14279260 333 17677313010406279864", "14932702 115 17755337537091877238", "15420108 30 18201448007889632347", "15664445 248 17185004200098186461", "20578428 11 17103075307126284005", "20764821 26 18340476842659474374", "22223350 30 17823439110242780787", "238918 7 18410287051793651160", "25265897 201 17341295714863087422", "3027735 51 17983556778868674070", "35225 105 18267858570126108193", "354706 132 17541398843180138854", "4112364 45 17484832354381903513", "508706 21 18040997315097706233", "6287921 2 17985527975573135061", "9862522 239 18338512074740014880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66899, 10, -2 }, { 805, 10, -2 }, { 592, 10, -2 }, { 265, 10, -2 }, { 628, 10, -2 }, { 115, 10, -2 }, { -11, 10, -2 }, { -359, 10, -2 }, { -239, 10, -2 }, { 175, 10, -2 }, { 246, 10, -2 }, { -208, 10, -2 }, { 138, 10, -2 }, { 235, 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 { 1431663, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3738, 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 { 2, 83, 22, 185, 101, 82, 205, 215, 135, 14, 39, 216, 173, 1, 72, 196, 110, 102, 74, 158, 162, 40, 77, 137, 16, 29, 97, 47, 99, 131, 192, 3, 54, 212, 9, 20, 89, 51, 104, 96, 65, 217, 64, 34, 50, 176, 141, 84, 169, 25, 8, 42, 26, 114, 106, 187, 202, 182, 52, 86, 152, 157, 168, 153, 127, 208, 126, 112, 37, 24, 219, 180, 38, 142, 91, 78, 55, 46, 19, 181, 143, 116, 160, 206, 113, 100, 31, 122, 56, 118, 140, 58, 186, 87, 183, 190, 167, 211, 164, 193, 81, 90, 123, 62, 60, 98, 136, 139, 119, 154, 150, 63, 61, 80, 4, 210, 218, 178, 59, 76, 27, 144, 53, 117, 71, 7, 184, 43, 88, 120, 107, 198, 172, 48, 36, 197, 161, 195, 204, 124, 148, 156, 6, 67, 108, 165, 147, 94, 115, 105, 191, 93, 70, 13, 159, 163, 166, 44, 134, 200, 79, 92, 132, 209, 41, 174, 103, 155, 151, 33, 28, 189, 21, 199, 95, 69, 207, 75, 171, 109, 194, 66, 57, 213, 73, 170, 177, 175, 129, 130, 18, 23, 188, 133, 201, 121, 179, 35, 203, 128, 85, 214, 111, 10, 11, 220, 146, 12, 49, 5, 125, 32, 68, 15, 145, 17, 138, 30, 45, 149 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.24", "10 -0.42", "11 -0.62", "12 0.06", "13 0.3", "14 0.06", "15 0.57", "16 0.57", "17 0.12", "18 0.3", "19 0.08", "2 -0.57", "20 -0.15", "21 0.3", "22 -0.15", "23 -0.15", "24 0.08", "25 0.62", "26 0.77", "27 0.12", "28 0.28", "29 -0.18", "3 -0.57", "30 0.28", "31 0.03", "32 -0.15", "33 0.16", "34 -0.15", "35 0.16", "4 -0.36", "41 0.37", "44 0.15", "47 0.15", "48 0.15", "5 -0.36", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 -0.57", "8 -0.48", "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 { 102, 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 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 1 10 25 26 27 rings", "5 8 12 13 14 15 rings", "6 11 31 32 33 34 35 rings", "6 17 19 20 22 23 24 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }