PC-Compounds ::= { { id { id cid 70631415 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 8, 38, 15, 51, 19, 56, 26, 62, 26, 7, 9, 11, 27, 8, 12, 28, 10, 29, 10, 30, 31, 32, 33, 14, 34, 35, 13, 36, 15, 37, 18, 39, 16, 40, 17, 19, 41, 20, 42, 43, 21, 44, 45, 46, 22, 47, 48, 23, 49, 50, 24, 52, 53, 25, 54, 55, 57, 58, 59, 26, 60, 61 }, order { 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, double, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 16, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 17, bottom 19, below 41, parity any, type tetrahedral }, planar { left 12, ltop 7, lbottom 36, right 13, rtop 37, rbottom 15, parity opposite, type planar }, planar { left 14, ltop 11, lbottom 39, right 18, rtop 21, rbottom 44, 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, 60, 61, 62 }, conformers { { x { { -895, 10, -3 }, { -36814, 10, -4 }, { -57818, 10, -4 }, { 18216, 10, -4 }, { 18488, 10, -4 }, { 14126, 10, -4 }, { -275, 10, -4 }, { 1502, 10, -4 }, { 20451, 10, -4 }, { 14954, 10, -4 }, { 15159, 10, -4 }, { -7774, 10, -4 }, { -21104, 10, -4 }, { 29006, 10, -4 }, { -28626, 10, -4 }, { -37454, 10, -4 }, { -29084, 10, -4 }, { 3676, 10, -3 }, { -48817, 10, -4 }, { -17919, 10, -4 }, { 32601, 10, -4 }, { -10462, 10, -4 }, { 41768, 10, -4 }, { 453, 10, -4 }, { 37698, 10, -4 }, { 23913, 10, -4 }, { 19159, 10, -4 }, { -576, 10, -3 }, { 147, 10, -3 }, { 17301, 10, -4 }, { 31391, 10, -4 }, { 21788, 10, -4 }, { 14215, 10, -4 }, { 9479, 10, -4 }, { 9963, 10, -4 }, { -2013, 10, -4 }, { -26905, 10, -4 }, { -7238, 10, -4 }, { 33122, 10, -4 }, { -21705, 10, -4 }, { -42334, 10, -4 }, { -24705, 10, -4 }, { -35854, 10, -4 }, { 46623, 10, -4 }, { -54613, 10, -4 }, { -4484, 10, -3 }, { -10601, 10, -4 }, { -22242, 10, -4 }, { 32765, 10, -4 }, { 22284, 10, -4 }, { -30973, 10, -4 }, { -17509, 10, -4 }, { -5988, 10, -4 }, { 52056, 10, -4 }, { 41886, 10, -4 }, { -64672, 10, -4 }, { 7931, 10, -4 }, { -3712, 10, -4 }, { 5545, 10, -4 }, { 44853, 10, -4 }, { 37941, 10, -4 }, { 9334, 10, -4 } }, y { { -44952, 10, -4 }, { -5021, 10, -4 }, { 7977, 10, -4 }, { 33544, 10, -4 }, { 10933, 10, -4 }, { -20181, 10, -4 }, { -23692, 10, -4 }, { -35475, 10, -4 }, { -33991, 10, -4 }, { -41941, 10, -4 }, { -11879, 10, -4 }, { -12329, 10, -4 }, { -10977, 10, -4 }, { -877, 10, -3 }, { 465, 10, -4 }, { 878, 10, -3 }, { 15969, 10, -4 }, { 1589, 10, -4 }, { 183, 10, -4 }, { 25132, 10, -4 }, { 12079, 10, -4 }, { 32569, 10, -4 }, { 12952, 10, -4 }, { 41504, 10, -4 }, { 2378, 10, -3 }, { 21753, 10, -4 }, { -14894, 10, -4 }, { -27167, 10, -4 }, { -32251, 10, -4 }, { -38705, 10, -4 }, { -33668, 10, -4 }, { -40868, 10, -4 }, { -52606, 10, -4 }, { -2575, 10, -4 }, { -17099, 10, -4 }, { -4884, 10, -4 }, { -18586, 10, -4 }, { -52316, 10, -4 }, { -15848, 10, -4 }, { 7269, 10, -4 }, { 1665, 10, -3 }, { 8505, 10, -4 }, { 22016, 10, -4 }, { 2536, 10, -4 }, { -4568, 10, -4 }, { -7663, 10, -4 }, { 19251, 10, -4 }, { 32404, 10, -4 }, { 21752, 10, -4 }, { 10677, 10, -4 }, { -9489, 10, -4 }, { 38688, 10, -4 }, { 25363, 10, -4 }, { 14919, 10, -4 }, { 3216, 10, -4 }, { 1954, 10, -4 }, { 35592, 10, -4 }, { 48902, 10, -4 }, { 46866, 10, -4 }, { 24068, 10, -4 }, { 33512, 10, -4 }, { 32246, 10, -4 } }, z { { -6942, 10, -4 }, { -20983, 10, -4 }, { 12655, 10, -4 }, { -22492, 10, -4 }, { -20645, 10, -4 }, { 5099, 10, -4 }, { 1077, 10, -4 }, { -8642, 10, -4 }, { 6686, 10, -4 }, { -5129, 10, -4 }, { 1782, 10, -3 }, { -5043, 10, -4 }, { -4414, 10, -4 }, { 22793, 10, -4 }, { -10621, 10, -4 }, { -869, 10, -4 }, { 10002, 10, -4 }, { 19241, 10, -4 }, { 4929, 10, -4 }, { 4814, 10, -4 }, { 9345, 10, -4 }, { 15898, 10, -4 }, { -2934, 10, -4 }, { 10206, 10, -4 }, { -12974, 10, -4 }, { -18875, 10, -4 }, { -3123, 10, -4 }, { 9958, 10, -4 }, { -19125, 10, -4 }, { 16079, 10, -4 }, { 6572, 10, -4 }, { -13639, 10, -4 }, { -2775, 10, -4 }, { 16618, 10, -4 }, { 25979, 10, -4 }, { -10474, 10, -4 }, { 743, 10, -4 }, { -13058, 10, -4 }, { 29964, 10, -4 }, { -15708, 10, -4 }, { -6802, 10, -4 }, { 1675, 10, -3 }, { 16171, 10, -4 }, { 23705, 10, -4 }, { -3049, 10, -4 }, { 11444, 10, -4 }, { -828, 10, -4 }, { -2167, 10, -4 }, { 14529, 10, -4 }, { 6029, 10, -4 }, { -27351, 10, -4 }, { 21644, 10, -4 }, { 22842, 10, -4 }, { 334, 10, -4 }, { -8003, 10, -4 }, { 16016, 10, -4 }, { 4836, 10, -4 }, { 3297, 10, -4 }, { 18274, 10, -4 }, { -2126, 10, -3 }, { -7929, 10, -4 }, { -26447, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435BFF700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 344231, 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 { 66031, 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 { "12788726 201 17544484505729579750", "14251757 17 15625961806061278760", "15297060 5 18272939357665314090", "23559900 14 18048047281267205535", "35225 105 16888411350679734292", "445580 8 18409445894853829960", "57091435 65 18270403767555437153", "6287921 2 18268988687437498047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 807, 10, -2 }, { 594, 10, -2 }, { 214, 10, -2 }, { 757, 10, -2 }, { 232, 10, -2 }, { -3, 10, -1 }, { -345, 10, -2 }, { 138, 10, -2 }, { -291, 10, -2 }, { -104, 10, -2 }, { -135, 10, -2 }, { -125, 10, -2 }, { -257, 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 { 983454, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3052, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 70, 19, 117, 147, 34, 48, 186, 57, 35, 211, 58, 209, 157, 15, 115, 149, 152, 216, 118, 198, 178, 37, 193, 144, 53, 146, 12, 204, 38, 32, 132, 224, 133, 212, 201, 159, 145, 105, 177, 119, 86, 206, 131, 124, 141, 4, 3, 134, 171, 73, 223, 85, 24, 153, 56, 160, 47, 175, 123, 98, 90, 200, 28, 142, 228, 207, 100, 176, 23, 148, 99, 199, 55, 222, 17, 140, 65, 83, 88, 214, 169, 113, 155, 203, 195, 11, 95, 165, 96, 20, 219, 75, 150, 68, 46, 187, 44, 197, 80, 139, 36, 174, 108, 60, 135, 82, 5, 71, 213, 114, 218, 161, 107, 61, 226, 59, 121, 41, 183, 156, 210, 74, 225, 18, 220, 167, 64, 103, 192, 182, 205, 9, 170, 168, 184, 26, 227, 50, 122, 79, 172, 217, 111, 163, 112, 180, 120, 136, 196, 189, 63, 92, 104, 106, 81, 190, 215, 185, 69, 164, 221, 43, 109, 137, 62, 162, 52, 1, 230, 202, 54, 110, 191, 25, 78, 30, 173, 6, 51, 76, 84, 89, 128, 188, 116, 72, 7, 94, 93, 39, 208, 126, 138, 102, 40, 166, 42, 130, 194, 66, 27, 67, 158, 179, 8, 97, 16, 87, 14, 21, 229, 129, 29, 154, 127, 49, 143, 77, 181, 125, 91, 33, 13, 151, 10, 31, 101, 22, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "18 -0.29", "19 0.28", "2 -0.68", "21 0.14", "25 0.06", "26 0.66", "3 -0.68", "36 0.15", "37 0.15", "38 0.4", "39 0.15", "4 -0.65", "44 0.15", "5 -0.57", "51 0.4", "56 0.4", "62 0.5", "7 0.14", "8 0.28" } }, { 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 { 14, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 26 anion", "4 16 17 20 22 hydrophobe", "4 18 21 23 25 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 26, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }