PC-Compounds ::= { { id { id cid 18619587 }, 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, 67, 68, 69, 70, 71, 72 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 32, 17, 19, 16, 26, 31, 65, 31, 33, 38, 35, 39, 14, 15, 16, 24, 25, 26, 12, 13, 14, 40, 13, 41, 42, 43, 44, 45, 46, 18, 27, 17, 20, 47, 19, 29, 28, 48, 26, 49, 50, 22, 23, 31, 51, 24, 52, 53, 25, 54, 55, 56, 57, 58, 59, 30, 60, 33, 34, 32, 61, 32, 62, 35, 36, 63, 37, 37, 64, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 16, bottom 20, below 47, parity any, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 28, below 48, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -51445, 10, -4 }, { -2426, 10, -4 }, { -213, 10, -3 }, { 17771, 10, -4 }, { 82646, 10, -4 }, { 76406, 10, -4 }, { -6447, 10, -4 }, { -14897, 10, -4 }, { -21392, 10, -4 }, { 37654, 10, -4 }, { -30407, 10, -4 }, { -38169, 10, -4 }, { -23198, 10, -4 }, { -29431, 10, -4 }, { -28257, 10, -4 }, { -7529, 10, -4 }, { 935, 10, -4 }, { -23851, 10, -4 }, { -12067, 10, -4 }, { 15852, 10, -4 }, { 63251, 10, -4 }, { 54413, 10, -4 }, { 55245, 10, -4 }, { 4508, 10, -3 }, { 46048, 10, -4 }, { 23768, 10, -4 }, { -40205, 10, -4 }, { -16595, 10, -4 }, { -31219, 10, -4 }, { -47359, 10, -4 }, { 74592, 10, -4 }, { -42808, 10, -4 }, { -13555, 10, -4 }, { -23854, 10, -4 }, { -17793, 10, -4 }, { -28092, 10, -4 }, { -25062, 10, -4 }, { -12778, 10, -4 }, { -2696, 10, -4 }, { -30575, 10, -4 }, { -42669, 10, -4 }, { -43861, 10, -4 }, { -18826, 10, -4 }, { -17679, 10, -4 }, { -24903, 10, -4 }, { -39369, 10, -4 }, { -1539, 10, -4 }, { -6581, 10, -4 }, { 18522, 10, -4 }, { 18513, 10, -4 }, { 67869, 10, -4 }, { 60465, 10, -4 }, { 48232, 10, -4 }, { 49018, 10, -4 }, { 61718, 10, -4 }, { 50749, 10, -4 }, { 38454, 10, -4 }, { 51891, 10, -4 }, { 39906, 10, -4 }, { -44554, 10, -4 }, { -27797, 10, -4 }, { -56445, 10, -4 }, { -26248, 10, -4 }, { -33738, 10, -4 }, { 9013, 10, -3 }, { -28399, 10, -4 }, { -9391, 10, -4 }, { -23708, 10, -4 }, { -9724, 10, -4 }, { -174, 10, -3 }, { -2807, 10, -4 }, { 5867, 10, -4 } }, y { { 9185, 10, -4 }, { -846, 10, -4 }, { -3046, 10, -3 }, { 2045, 10, -4 }, { 4299, 10, -4 }, { -17009, 10, -4 }, { 3399, 10, -3 }, { 54325, 10, -4 }, { -22414, 10, -4 }, { -664, 10, -3 }, { -45083, 10, -4 }, { -56287, 10, -4 }, { -57011, 10, -4 }, { -32097, 10, -4 }, { -14079, 10, -4 }, { -22748, 10, -4 }, { -13364, 10, -4 }, { -1303, 10, -4 }, { 6477, 10, -4 }, { -15577, 10, -4 }, { 1708, 10, -4 }, { -8608, 10, -4 }, { 10522, 10, -4 }, { -16061, 10, -4 }, { 2403, 10, -4 }, { -5915, 10, -4 }, { -19045, 10, -4 }, { 17822, 10, -4 }, { 5627, 10, -4 }, { -11969, 10, -4 }, { -494, 10, -3 }, { 374, 10, -4 }, { 31051, 10, -4 }, { 14836, 10, -4 }, { 41343, 10, -4 }, { 25125, 10, -4 }, { 38379, 10, -4 }, { 42368, 10, -4 }, { 59577, 10, -4 }, { -44306, 10, -4 }, { -54743, 10, -4 }, { -62722, 10, -4 }, { -63946, 10, -4 }, { -56073, 10, -4 }, { -33499, 10, -4 }, { -27894, 10, -4 }, { -14226, 10, -4 }, { 10486, 10, -4 }, { -25816, 10, -4 }, { -13889, 10, -4 }, { 8019, 10, -4 }, { -15825, 10, -4 }, { -3303, 10, -4 }, { 17298, 10, -4 }, { 169, 10, -2 }, { -226, 10, -2 }, { -22516, 10, -4 }, { -3719, 10, -4 }, { 9191, 10, -4 }, { -28584, 10, -4 }, { 1544, 10, -3 }, { -16299, 10, -4 }, { 4577, 10, -4 }, { 22819, 10, -4 }, { 146, 10, -4 }, { 46343, 10, -4 }, { 52693, 10, -4 }, { 41854, 10, -4 }, { 38959, 10, -4 }, { 69948, 10, -4 }, { 59408, 10, -4 }, { 53891, 10, -4 } }, z { { -35795, 10, -4 }, { 4984, 10, -4 }, { 15561, 10, -4 }, { -14403, 10, -4 }, { -8238, 10, -4 }, { -3076, 10, -4 }, { -783, 10, -3 }, { 8908, 10, -4 }, { 5433, 10, -4 }, { -6099, 10, -4 }, { 5712, 10, -4 }, { 119, 10, -2 }, { 11178, 10, -4 }, { 12969, 10, -4 }, { -415, 10, -3 }, { 7559, 10, -4 }, { -711, 10, -4 }, { -8276, 10, -4 }, { -2465, 10, -4 }, { 1318, 10, -4 }, { 4796, 10, -4 }, { 1188, 10, -3 }, { -4843, 10, -4 }, { 2328, 10, -4 }, { -13946, 10, -4 }, { -7129, 10, -4 }, { -9902, 10, -4 }, { 6572, 10, -4 }, { -18219, 10, -4 }, { -19581, 10, -4 }, { -245, 10, -3 }, { -23824, 10, -4 }, { 3429, 10, -4 }, { 18083, 10, -4 }, { 11839, 10, -4 }, { 26491, 10, -4 }, { 23369, 10, -4 }, { -17473, 10, -4 }, { 14103, 10, -4 }, { -5083, 10, -4 }, { 2163, 10, -3 }, { 5305, 10, -4 }, { 4095, 10, -4 }, { 20448, 10, -4 }, { 22867, 10, -4 }, { 14957, 10, -4 }, { -11364, 10, -4 }, { -11073, 10, -4 }, { -1524, 10, -4 }, { 11824, 10, -4 }, { 12505, 10, -4 }, { 17493, 10, -4 }, { 19246, 10, -4 }, { 1153, 10, -4 }, { -10962, 10, -4 }, { -4392, 10, -4 }, { 8117, 10, -4 }, { -20915, 10, -4 }, { -19948, 10, -4 }, { -7152, 10, -4 }, { -21485, 10, -4 }, { -23685, 10, -4 }, { 20734, 10, -4 }, { 35478, 10, -4 }, { -1303, 10, -3 }, { 29965, 10, -4 }, { -1625, 10, -3 }, { -16906, 10, -4 }, { -2741, 10, -3 }, { 10772, 10, -4 }, { 25046, 10, -4 }, { 1034, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "011C1CC300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1404754, 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 { 60975, 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 { "10816530 145 18334867151229808091", "11101153 10 18201716306244737288", "11297750 10 17901380414403092311", "11434127 23 18341892957638256910", "11488393 25 17548131590404778243", "12293681 160 18265874914184803119", "12655364 131 16589968466333048904", "12788726 201 18268694044391393779", "13540713 4 17613140190171231575", "13911987 19 18188756259545162095", "140371 6 18411143545207455358", "15324884 4 17912339216004189475", "15448158 71 17479174163437277009", "15463212 79 18053946147764279225", "15775530 1 17690264329162310791", "16114785 44 18128550284025726907", "18393751 57 18050023107430195113", "19319366 153 17837496250207846329", "21639891 77 18263925617234085155", "21796203 349 17543105662440926842", "21927370 108 18270691960309554051", "22956985 138 17543913863405081554", "23559900 14 18335694001253913270", "283562 15 18267294340646374999", "3418910 222 18194974161399876136", "508706 21 18343861096373774800", "5171179 24 17905038510863105363", "57527306 92 17988645169465584153", "57527358 35 14998501225591449399", "6677587 24 16020810476382338925" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75342, 10, -2 }, { 1404, 10, -2 }, { 789, 10, -2 }, { 241, 10, -2 }, { 4058, 10, -2 }, { 264, 10, -2 }, { -82, 10, -2 }, { -755, 10, -2 }, { -619, 10, -2 }, { -1135, 10, -2 }, { 609, 10, -2 }, { -417, 10, -2 }, { 165, 10, -2 }, { 42, 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 { 1608192, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4164, 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, 146, 144, 123, 139, 128, 24, 147, 35, 91, 63, 145, 45, 42, 138, 115, 129, 87, 105, 111, 11, 27, 43, 66, 108, 135, 18, 80, 31, 110, 124, 126, 26, 19, 121, 79, 52, 103, 137, 82, 33, 12, 38, 104, 127, 71, 116, 94, 109, 83, 136, 9, 86, 36, 114, 48, 143, 100, 112, 57, 73, 119, 72, 130, 6, 89, 140, 40, 134, 78, 101, 107, 75, 61, 46, 67, 25, 88, 118, 92, 50, 131, 3, 51, 59, 15, 148, 85, 55, 117, 133, 7, 41, 4, 106, 132, 90, 122, 56, 141, 77, 58, 81, 68, 16, 37, 54, 47, 76, 62, 142, 95, 65, 84, 30, 70, 125, 96, 120, 39, 113, 34, 49, 29, 64, 69, 17, 102, 99, 60, 53, 98, 21, 23, 28, 10, 44, 14, 22, 32, 93, 5, 97, 74, 2, 13, 8, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.18", "10 -0.66", "11 -0.19", "12 -0.2", "13 -0.2", "14 0.4", "15 0.12", "16 0.57", "17 0.34", "18 -0.14", "19 0.57", "2 -0.56", "20 0.06", "21 0.06", "24 0.3", "25 0.3", "26 0.57", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.66", "32 0.18", "33 0.08", "34 -0.15", "35 0.08", "36 -0.15", "37 -0.15", "38 0.28", "39 0.28", "4 -0.57", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "5 -0.65", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.5", "66 0.15", "7 -0.36", "8 -0.36", "9 -0.48" } }, { 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 { 116, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 5 6 31 anion", "6 10 21 22 23 24 25 rings", "6 15 18 27 29 30 32 rings", "6 28 33 34 35 36 37 rings", "7 2 9 15 16 17 18 19 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }