PC-Compounds ::= { { id { id cid 10994704 }, 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 }, element { o, o, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 11, 14, 14, 23, 19, 26, 20, 48, 19, 21, 28, 23, 29, 27, 33, 27, 12, 13, 19, 15, 18, 13, 14, 37, 15, 38, 16, 39, 40, 17, 20, 41, 18, 21, 22, 42, 43, 24, 25, 44, 45, 46, 25, 47, 27, 49, 50, 51, 30, 52, 53, 54, 55, 56, 31, 32, 34, 57, 35, 58, 59, 60, 61, 36, 62, 36, 63, 64 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 13, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 15, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 14, top 20, bottom 17, below 41, 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 }, conformers { { x { { -19467, 10, -4 }, { -22213, 10, -4 }, { -6089, 10, -3 }, { -6061, 10, -4 }, { -50632, 10, -4 }, { 24304, 10, -4 }, { -16504, 10, -4 }, { 33607, 10, -4 }, { 13251, 10, -4 }, { -40462, 10, -4 }, { -16446, 10, -4 }, { -26665, 10, -4 }, { -31714, 10, -4 }, { -18006, 10, -4 }, { -27863, 10, -4 }, { -2748, 10, -4 }, { 3531, 10, -4 }, { -3751, 10, -4 }, { -50644, 10, -4 }, { 186, 10, -4 }, { 16352, 10, -4 }, { 1678, 10, -4 }, { -15191, 10, -4 }, { 2169, 10, -3 }, { 14344, 10, -4 }, { -72196, 10, -4 }, { 19953, 10, -4 }, { 36705, 10, -4 }, { -9148, 10, -4 }, { 40557, 10, -4 }, { 36363, 10, -4 }, { 4828, 10, -3 }, { 40319, 10, -4 }, { 39941, 10, -4 }, { 51856, 10, -4 }, { 47686, 10, -4 }, { -25111, 10, -4 }, { -33436, 10, -4 }, { -25653, 10, -4 }, { -36256, 10, -4 }, { 2713, 10, -4 }, { 10725, 10, -4 }, { -3574, 10, -4 }, { -3966, 10, -4 }, { -477, 10, -3 }, { -20007, 10, -4 }, { 31547, 10, -4 }, { -69, 10, -3 }, { -79562, 10, -4 }, { -7671, 10, -3 }, { -6921, 10, -3 }, { 36005, 10, -4 }, { 44414, 10, -4 }, { -10718, 10, -4 }, { -12658, 10, -4 }, { 1541, 10, -4 }, { 30286, 10, -4 }, { 51563, 10, -4 }, { 5107, 10, -3 }, { 38265, 10, -4 }, { 37184, 10, -4 }, { 36682, 10, -4 }, { 57881, 10, -4 }, { 50466, 10, -4 } }, y { { 1152, 10, -4 }, { -20508, 10, -4 }, { -8335, 10, -4 }, { -28705, 10, -4 }, { -622, 10, -4 }, { -1595, 10, -4 }, { -17767, 10, -4 }, { 4515, 10, -3 }, { 5578, 10, -3 }, { 831, 10, -4 }, { 14303, 10, -4 }, { -2016, 10, -4 }, { 11972, 10, -4 }, { -7211, 10, -4 }, { 20502, 10, -4 }, { -7846, 10, -4 }, { 6059, 10, -4 }, { 16844, 10, -4 }, { -251, 10, -3 }, { -16137, 10, -4 }, { 842, 10, -3 }, { 29767, 10, -4 }, { -2565, 10, -3 }, { 21315, 10, -4 }, { 31978, 10, -4 }, { -12364, 10, -4 }, { 45396, 10, -4 }, { -3716, 10, -4 }, { -23159, 10, -4 }, { -18162, 10, -4 }, { -27278, 10, -4 }, { -22304, 10, -4 }, { 57796, 10, -4 }, { -40708, 10, -4 }, { -35735, 10, -4 }, { -44936, 10, -4 }, { -687, 10, -3 }, { 17483, 10, -4 }, { 30724, 10, -4 }, { 21227, 10, -4 }, { -1247, 10, -3 }, { -18295, 10, -4 }, { -11312, 10, -4 }, { 38053, 10, -4 }, { -28222, 10, -4 }, { -35277, 10, -4 }, { 22948, 10, -4 }, { -33967, 10, -4 }, { -16824, 10, -4 }, { -3676, 10, -4 }, { -19854, 10, -4 }, { -1003, 10, -4 }, { 2655, 10, -4 }, { -16753, 10, -4 }, { -33246, 10, -4 }, { -23332, 10, -4 }, { -24098, 10, -4 }, { -15228, 10, -4 }, { 55946, 10, -4 }, { 6314, 10, -3 }, { 63737, 10, -4 }, { -47874, 10, -4 }, { -39032, 10, -4 }, { -55394, 10, -4 } }, z { { 15754, 10, -4 }, { 7314, 10, -4 }, { -6308, 10, -4 }, { -10287, 10, -4 }, { -25355, 10, -4 }, { -922, 10, -3 }, { 30401, 10, -4 }, { 1181, 10, -4 }, { -394, 10, -4 }, { -4485, 10, -4 }, { 11733, 10, -4 }, { -7312, 10, -4 }, { -6794, 10, -4 }, { 4038, 10, -4 }, { 4956, 10, -4 }, { 805, 10, -4 }, { 635, 10, -4 }, { 6116, 10, -4 }, { -13229, 10, -4 }, { -11783, 10, -4 }, { -4521, 10, -4 }, { 5846, 10, -4 }, { 18574, 10, -4 }, { -464, 10, -3 }, { 473, 10, -4 }, { -14118, 10, -4 }, { 352, 10, -4 }, { -2502, 10, -4 }, { 41304, 10, -4 }, { -3774, 10, -4 }, { 5852, 10, -4 }, { -14567, 10, -4 }, { 1165, 10, -4 }, { 467, 10, -3 }, { -1575, 10, -3 }, { -6131, 10, -4 }, { -16835, 10, -4 }, { -15928, 10, -4 }, { 1681, 10, -4 }, { 1198, 10, -3 }, { 9078, 10, -4 }, { -1342, 10, -3 }, { -20855, 10, -4 }, { 10074, 10, -4 }, { 165, 10, -2 }, { 20684, 10, -4 }, { -8934, 10, -4 }, { -4127, 10, -4 }, { -7382, 10, -4 }, { -19004, 10, -4 }, { -21514, 10, -4 }, { 8121, 10, -4 }, { -701, 10, -3 }, { 50022, 10, -4 }, { 43678, 10, -4 }, { 3897, 10, -3 }, { 1428, 10, -3 }, { -2213, 10, -3 }, { 1873, 10, -4 }, { -8157, 10, -4 }, { 9799, 10, -4 }, { 12151, 10, -4 }, { -24164, 10, -4 }, { -7056, 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 "00A7C41000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1539681, 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 { 56484, 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 { "10290309 65 17905619048533069176", "10411042 1 18268709416074234246", "11135926 11 18263664981807700204", "11607047 403 16050071101111868943", "11763715 3 18123486990178013948", "12160290 23 17263038786842383356", "12166972 35 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17269501759371980332", "70251023 43 18411696587067145209", "9981440 41 17761480787687346760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67808, 10, -2 }, { 1129, 10, -2 }, { 724, 10, -2 }, { 211, 10, -2 }, { 772, 10, -2 }, { 1142, 10, -2 }, { -225, 10, -2 }, { -1125, 10, -2 }, { 767, 10, -2 }, { -1248, 10, -2 }, { -78, 10, -2 }, { 192, 10, -2 }, { -255, 10, -2 }, { 96, 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 { 146959, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 17, 8, 14, 11, 13, 16, 15, 20, 12, 3, 10, 7, 4, 5, 19, 6, 18, 2 } } } } }, 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 -0.26", "10 -0.36", "11 -0.49", "12 -0.05", "13 -0.05", "14 0.65", "15 0.46", "16 0.14", "17 -0.14", "18 0.1", "19 0.78", "2 -0.56", "20 0.28", "21 0.08", "22 -0.15", "23 0.56", "24 -0.15", "25 0.09", "26 0.28", "27 0.63", "28 0.42", "29 0.28", "3 -0.43", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.28", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.1", "38 0.1", "4 -0.68", "44 0.15", "47 0.15", "48 0.4", "5 -0.57", "57 0.15", "58 0.15", "6 -0.36", "62 0.15", "63 0.15", "64 0.15", "7 -0.56", "8 -0.43", "9 -0.57" } }, { 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 { 118, 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 2 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "6 1 11 14 16 17 18 rings", "6 17 18 21 22 24 25 rings", "6 30 31 32 34 35 36 rings", "7 1 10 11 12 13 14 15 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }