PC-Compounds ::= { { id { id cid 25162755 }, 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, 65, 66 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36 }, aid2 { 37, 20, 27, 16, 17, 26, 31, 19, 27, 13, 14, 17, 12, 15, 19, 16, 17, 42, 13, 48, 49, 13, 16, 18, 38, 39, 21, 40, 41, 24, 25, 20, 43, 44, 45, 46, 47, 23, 26, 50, 51, 27, 52, 53, 28, 54, 29, 55, 56, 57, 30, 58, 30, 59, 60, 32, 33, 34, 35, 36, 61, 37, 62, 63, 64, 65, 37, 66 }, order { single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, single, single, single, double, single, single, single, double, single, double, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -29456, 10, -4 }, { -14245, 10, -4 }, { 27197, 10, -4 }, { 5458, 10, -3 }, { -43796, 10, -4 }, { -12896, 10, -4 }, { -567, 10, -3 }, { 35226, 10, -4 }, { 956, 10, -3 }, { 4083, 10, -3 }, { 14968, 10, -4 }, { 20688, 10, -4 }, { 23512, 10, -4 }, { 38231, 10, -4 }, { 10551, 10, -4 }, { 29671, 10, -4 }, { 44256, 10, -4 }, { 2987, 10, -3 }, { -2356, 10, -4 }, { -1679, 10, -4 }, { 14673, 10, -4 }, { -35388, 10, -4 }, { -28941, 10, -4 }, { 2142, 10, -3 }, { 30543, 10, -4 }, { -35991, 10, -4 }, { -14944, 10, -4 }, { 13646, 10, -4 }, { 22767, 10, -4 }, { 14318, 10, -4 }, { -40503, 10, -4 }, { -42651, 10, -4 }, { -34943, 10, -4 }, { -39239, 10, -4 }, { -48597, 10, -4 }, { -31532, 10, -4 }, { -33681, 10, -4 }, { 37225, 10, -4 }, { 4877, 10, -3 }, { 704, 10, -4 }, { 17592, 10, -4 }, { 47201, 10, -4 }, { 1011, 10, -4 }, { 5727, 10, -4 }, { 24999, 10, -4 }, { 8209, 10, -4 }, { 14048, 10, -4 }, { 6623, 10, -4 }, { 17414, 10, -4 }, { -45528, 10, -4 }, { -29776, 10, -4 }, { -35123, 10, -4 }, { -28263, 10, -4 }, { 20841, 10, -4 }, { 37108, 10, -4 }, { -40827, 10, -4 }, { -25758, 10, -4 }, { 7079, 10, -4 }, { 23301, 10, -4 }, { 8268, 10, -4 }, { -33398, 10, -4 }, { -4089, 10, -3 }, { -41906, 10, -4 }, { -58287, 10, -4 }, { -50265, 10, -4 }, { -27265, 10, -4 } }, y { { 2079, 10, -4 }, { -11027, 10, -4 }, { -33656, 10, -4 }, { 2484, 10, -4 }, { 7821, 10, -4 }, { -28904, 10, -4 }, { 5195, 10, -4 }, { 1068, 10, -4 }, { -25093, 10, -4 }, { -15449, 10, -4 }, { -1059, 10, -4 }, { -1758, 10, -3 }, { -5929, 10, -4 }, { 13673, 10, -4 }, { -34969, 10, -4 }, { -23092, 10, -4 }, { -3445, 10, -4 }, { 25008, 10, -4 }, { -22861, 10, -4 }, { -12356, 10, -4 }, { -48561, 10, -4 }, { 12154, 10, -4 }, { -1626, 10, -4 }, { 31973, 10, -4 }, { 28568, 10, -4 }, { 16966, 10, -4 }, { -1798, 10, -4 }, { 425, 10, -2 }, { 39095, 10, -4 }, { 46061, 10, -4 }, { 6352, 10, -4 }, { -5758, 10, -4 }, { 17138, 10, -4 }, { -7084, 10, -4 }, { -17402, 10, -4 }, { 15813, 10, -4 }, { 3702, 10, -4 }, { 12295, 10, -4 }, { 16342, 10, -4 }, { -35811, 10, -4 }, { -31491, 10, -4 }, { -1893, 10, -3 }, { -27, 10, -2 }, { -15412, 10, -4 }, { -48497, 10, -4 }, { -51812, 10, -4 }, { -56028, 10, -4 }, { -6309, 10, -4 }, { 6962, 10, -4 }, { 11559, 10, -4 }, { 19413, 10, -4 }, { -9152, 10, -4 }, { -4708, 10, -4 }, { 29399, 10, -4 }, { 23333, 10, -4 }, { 26799, 10, -4 }, { 17998, 10, -4 }, { 47934, 10, -4 }, { 41879, 10, -4 }, { 54259, 10, -4 }, { 26841, 10, -4 }, { -16523, 10, -4 }, { -20716, 10, -4 }, { -14682, 10, -4 }, { -2593, 10, -3 }, { 24318, 10, -4 } }, z { { -45172, 10, -4 }, { 18798, 10, -4 }, { 13269, 10, -4 }, { 7267, 10, -4 }, { 11576, 10, -4 }, { -68, 10, -3 }, { 32782, 10, -4 }, { -5745, 10, -4 }, { -5663, 10, -4 }, { 10129, 10, -4 }, { -18941, 10, -4 }, { -2959, 10, -4 }, { -9246, 10, -4 }, { -12568, 10, -4 }, { -16477, 10, -4 }, { 7505, 10, -4 }, { 4026, 10, -4 }, { -737, 10, -3 }, { 147, 10, -3 }, { 12441, 10, -4 }, { -11214, 10, -4 }, { 33573, 10, -4 }, { 34655, 10, -4 }, { -16011, 10, -4 }, { 6101, 10, -4 }, { 19149, 10, -4 }, { 28945, 10, -4 }, { -11183, 10, -4 }, { 10928, 10, -4 }, { 2286, 10, -4 }, { -1649, 10, -4 }, { -8228, 10, -4 }, { -853, 10, -3 }, { -21689, 10, -4 }, { -1017, 10, -4 }, { -21989, 10, -4 }, { -28569, 10, -4 }, { -23403, 10, -4 }, { -11078, 10, -4 }, { -21216, 10, -4 }, { -24126, 10, -4 }, { 1724, 10, -3 }, { 8043, 10, -4 }, { 19901, 10, -4 }, { -7613, 10, -4 }, { -2997, 10, -4 }, { -19197, 10, -4 }, { -21263, 10, -4 }, { -24538, 10, -4 }, { 377, 10, -2 }, { 39569, 10, -4 }, { 29629, 10, -4 }, { 45148, 10, -4 }, { -2655, 10, -3 }, { 12985, 10, -4 }, { 1885, 10, -3 }, { 15332, 10, -4 }, { -17913, 10, -4 }, { 21413, 10, -4 }, { 6045, 10, -4 }, { -3907, 10, -4 }, { -26834, 10, -4 }, { 699, 10, -3 }, { 3296, 10, -4 }, { -7684, 10, -4 }, { -27244, 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 "017FF40300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1150321, 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 { 55823, 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 { "11828532 37 16227195762910297377", "12128747 34 16805599266149385106", "12156800 1 16176442477680535589", "12655364 131 17913180304831851288", "13583140 156 17895203237159598266", "1361 2 17830452035923176901", "14279260 333 16530338428053207311", "14289585 56 17696499298372092758", "15297060 5 15337459786455667777", "161222 10 16702037347765167064", "17921350 177 17459462428539577796", "17974551 9 16950831557854328122", "19315092 285 17629168745467249717", "19319366 153 17917720093489289867", "20764821 26 18265063598514731092", "3493558 16 17480534611950914712", "50150288 127 17194630888255599957", "508706 21 16443345330445854613", "5252454 2 17902821852250212036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70817, 10, -2 }, { 955, 10, -2 }, { 55, 10, -1 }, { 373, 10, -2 }, { 199, 10, -2 }, { 38, 10, -2 }, { -17, 10, -2 }, { 172, 10, -2 }, { 5, 10, -1 }, { -61, 10, -1 }, { 102, 10, -2 }, { 561, 10, -2 }, { 83, 10, -2 }, { -95, 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 { 1489555, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3974, 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 { 1, 188, 69, 95, 45, 117, 129, 135, 232, 110, 165, 27, 227, 81, 115, 218, 190, 223, 31, 17, 217, 142, 47, 105, 7, 161, 144, 225, 168, 121, 178, 195, 230, 104, 219, 34, 184, 158, 170, 154, 66, 58, 205, 51, 137, 112, 119, 160, 102, 200, 92, 207, 98, 10, 147, 101, 197, 114, 106, 107, 146, 48, 41, 149, 181, 55, 171, 143, 126, 202, 82, 198, 234, 231, 61, 173, 68, 74, 35, 56, 70, 134, 122, 193, 76, 138, 79, 224, 77, 157, 155, 174, 120, 20, 3, 229, 89, 46, 130, 203, 128, 71, 140, 94, 182, 93, 139, 96, 183, 73, 210, 141, 208, 83, 215, 80, 191, 169, 30, 228, 127, 75, 189, 187, 18, 64, 39, 37, 100, 65, 192, 8, 216, 220, 204, 87, 44, 150, 164, 213, 32, 124, 156, 201, 185, 38, 2, 88, 152, 176, 162, 222, 186, 52, 159, 116, 206, 131, 28, 166, 151, 91, 118, 97, 211, 109, 214, 15, 53, 62, 50, 59, 111, 194, 60, 212, 136, 145, 29, 72, 175, 167, 67, 57, 78, 163, 36, 99, 226, 22, 179, 125, 26, 123, 43, 180, 113, 209, 103, 84, 86, 13, 54, 49, 153, 148, 85, 233, 108, 196, 90, 12, 133, 199, 33, 42, 132, 14, 24, 9, 16, 21, 19, 6, 172, 177, 40, 11, 63, 5, 221, 4, 23, 25 } } } } }, 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 -0.18", "10 -0.49", "11 -0.9", "12 0.12", "13 0.21", "14 0.44", "15 0.3", "16 0.62", "17 0.69", "18 -0.14", "19 0.57", "2 -0.43", "20 0.34", "23 0.06", "24 -0.15", "25 -0.15", "26 0.28", "27 0.66", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 -0.14", "33 -0.15", "34 -0.15", "35 0.14", "36 -0.15", "37 0.18", "4 -0.57", "42 0.37", "48 0.4", "49 0.4", "5 -0.36", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "7 -0.57", "8 -0.47", "9 -0.47" } }, { 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 { 13, 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 donor", "1 11 cation", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 18 24 25 28 29 30 rings", "6 31 32 33 34 36 37 rings", "6 8 10 12 13 16 17 rings" } } }, count { heavy-atom 37, 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 8 } } }