PC-Compounds ::= { { id { id cid 15989139 }, 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 }, element { o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 11, 16, 33, 36, 37, 8, 10, 11, 11, 15, 16, 33, 34, 65, 9, 38, 39, 13, 14, 12, 17, 16, 22, 18, 23, 19, 24, 20, 40, 41, 25, 42, 21, 43, 21, 44, 27, 28, 29, 26, 45, 46, 47, 48, 49, 50, 51, 26, 52, 53, 31, 54, 32, 55, 56, 57, 58, 31, 32, 33, 59, 60, 35, 61, 62, 36, 63, 64, 66, 67, 68, 69, 70 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 67, 68, 69, 70 }, conformers { { x { { 19484, 10, -4 }, { 18884, 10, -4 }, { -52599, 10, -4 }, { -60054, 10, -4 }, { 31551, 10, -4 }, { 19151, 10, -4 }, { -49784, 10, -4 }, { 3613, 10, -3 }, { 24982, 10, -4 }, { 35769, 10, -4 }, { 23154, 10, -4 }, { 31507, 10, -4 }, { 27003, 10, -4 }, { 12597, 10, -4 }, { 10575, 10, -4 }, { 22671, 10, -4 }, { 44201, 10, -4 }, { 16639, 10, -4 }, { 2233, 10, -4 }, { -3992, 10, -4 }, { 4253, 10, -4 }, { 35532, 10, -4 }, { 40167, 10, -4 }, { 10181, 10, -4 }, { 48219, 10, -4 }, { 43885, 10, -4 }, { -10973, 10, -4 }, { -10546, 10, -4 }, { -6823, 10, -4 }, { -31063, 10, -4 }, { -24508, 10, -4 }, { -24082, 10, -4 }, { -45177, 10, -4 }, { -63461, 10, -4 }, { -65822, 10, -4 }, { -57308, 10, -4 }, { -52577, 10, -4 }, { 40338, 10, -4 }, { 44122, 10, -4 }, { 12676, 10, -4 }, { 13004, 10, -4 }, { 48299, 10, -4 }, { 18168, 10, -4 }, { -7443, 10, -4 }, { 3226, 10, -3 }, { 4037, 10, -3 }, { 42142, 10, -4 }, { 48287, 10, -4 }, { 1716, 10, -4 }, { 18407, 10, -4 }, { 7147, 10, -4 }, { 54785, 10, -4 }, { 47007, 10, -4 }, { -606, 10, -3 }, { -5319, 10, -4 }, { -6494, 10, -4 }, { -6077, 10, -4 }, { -16585, 10, -4 }, { -2976, 10, -3 }, { -28865, 10, -4 }, { -65692, 10, -4 }, { -701, 10, -2 }, { -63752, 10, -4 }, { -76419, 10, -4 }, { -4329, 10, -3 }, { -5969, 10, -3 }, { -46645, 10, -4 }, { -41842, 10, -4 }, { -55174, 10, -4 }, { -55061, 10, -4 } }, y { { -5332, 10, -4 }, { 38112, 10, -4 }, { 24652, 10, -4 }, { -9588, 10, -4 }, { -535, 10, -4 }, { 16465, 10, -4 }, { 1742, 10, -4 }, { -14379, 10, -4 }, { -24192, 10, -4 }, { 8946, 10, -4 }, { 2931, 10, -4 }, { 22208, 10, -4 }, { -35326, 10, -4 }, { -22158, 10, -4 }, { 20432, 10, -4 }, { 26434, 10, -4 }, { 5387, 10, -4 }, { -4443, 10, -3 }, { -31263, 10, -4 }, { 18921, 10, -4 }, { -42399, 10, -4 }, { 31704, 10, -4 }, { -37723, 10, -4 }, { -10309, 10, -4 }, { 14825, 10, -4 }, { 27984, 10, -4 }, { 29547, 10, -4 }, { 6902, 10, -4 }, { -52141, 10, -4 }, { 16133, 10, -4 }, { 28153, 10, -4 }, { 5508, 10, -4 }, { 14683, 10, -4 }, { -1291, 10, -4 }, { -812, 10, -4 }, { -1088, 10, -3 }, { -18913, 10, -4 }, { -17082, 10, -4 }, { -15266, 10, -4 }, { 30842, 10, -4 }, { 14487, 10, -4 }, { -4522, 10, -4 }, { -53132, 10, -4 }, { -29705, 10, -4 }, { 42051, 10, -4 }, { -47402, 10, -4 }, { -30043, 10, -4 }, { -37924, 10, -4 }, { -1247, 10, -3 }, { -845, 10, -3 }, { -1411, 10, -4 }, { 11879, 10, -4 }, { 35335, 10, -4 }, { 39009, 10, -4 }, { -1422, 10, -4 }, { -59985, 10, -4 }, { -56813, 10, -4 }, { -47196, 10, -4 }, { 36543, 10, -4 }, { -3902, 10, -4 }, { -11274, 10, -4 }, { 5844, 10, -4 }, { 9264, 10, -4 }, { -2697, 10, -4 }, { -6049, 10, -4 }, { -21061, 10, -4 }, { -9015, 10, -4 }, { -17244, 10, -4 }, { -29164, 10, -4 }, { -17459, 10, -4 } }, z { { 19165, 10, -4 }, { 263, 10, -3 }, { 9292, 10, -4 }, { -33044, 10, -4 }, { 5, 10, -4 }, { 11266, 10, -4 }, { 7078, 10, -4 }, { -1169, 10, -4 }, { 1038, 10, -4 }, { -9775, 10, -4 }, { 10735, 10, -4 }, { -8926, 10, -4 }, { 919, 10, -3 }, { -505, 10, -3 }, { 22405, 10, -4 }, { 2055, 10, -4 }, { -20453, 10, -4 }, { 11256, 10, -4 }, { -2984, 10, -4 }, { 19097, 10, -4 }, { 5168, 10, -4 }, { -18451, 10, -4 }, { 1583, 10, -3 }, { -13818, 10, -4 }, { -29945, 10, -4 }, { -28944, 10, -4 }, { 13358, 10, -4 }, { 21771, 10, -4 }, { 7367, 10, -4 }, { 12967, 10, -4 }, { 10293, 10, -4 }, { 18706, 10, -4 }, { 9767, 10, -4 }, { 3522, 10, -4 }, { -11516, 10, -4 }, { -19157, 10, -4 }, { -40729, 10, -4 }, { -1083, 10, -3 }, { 6245, 10, -4 }, { 25171, 10, -4 }, { 31301, 10, -4 }, { -21923, 10, -4 }, { 17595, 10, -4 }, { -7697, 10, -4 }, { -17853, 10, -4 }, { 20969, 10, -4 }, { 2338, 10, -3 }, { 8485, 10, -4 }, { -20488, 10, -4 }, { -20749, 10, -4 }, { -8293, 10, -4 }, { -38081, 10, -4 }, { -36299, 10, -4 }, { 1129, 10, -3 }, { 26389, 10, -4 }, { -259, 10, -4 }, { 17245, 10, -4 }, { 69, 10, -2 }, { 5803, 10, -4 }, { 21258, 10, -4 }, { 7433, 10, -4 }, { 8523, 10, -4 }, { -15343, 10, -4 }, { -1363, 10, -3 }, { 6956, 10, -4 }, { -15859, 10, -4 }, { -17449, 10, -4 }, { -3941, 10, -3 }, { -37914, 10, -4 }, { -51276, 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 "00F3F99300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1157541, 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 { 45698, 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 { "10622 236 18197211447922417219", "10928967 22 18059856160682303569", "11069576 57 18265904557553551934", "11796584 16 17346884408155867321", "11966995 16 18339347657736212175", "12655364 74 14785497566368746070", "131258 38 17986369140760973534", "1361 2 18336556026733742649", "15001296 14 17345458462149464133", "15264996 154 18272931592523854959", "15705408 1 17901978260759572702", "16067689 391 17772222805990763422", "17138139 8 18060424641757095100", "19319366 153 18411981381652649222", "20764821 26 18341607127591451859", "20775438 99 17987243416235941956", "21133410 221 11186633143815466151", "21133410 52 18264209098340870130", "24893989 43 17056095666304746663", "25222932 49 17631996620353452656", "3103668 31 17615991223088455026", "404807 78 17754758322562185675", "437795 70 17489038170260264709", "46194498 28 17823715069938650737", "463206 1 18201155443370433779", "474144 1 18340212868857018223", "57527293 21 17037272697494855378", "57527573 199 17481953016305242112", "6677587 24 17605254367204016669", "6823239 73 16486978379783985493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72302, 10, -2 }, { 1273, 10, -2 }, { 632, 10, -2 }, { 322, 10, -2 }, { 2315, 10, -2 }, { 666, 10, -2 }, { -326, 10, -2 }, { -276, 10, -2 }, { -1063, 10, -2 }, { -521, 10, -2 }, { 17, 10, -1 }, { 209, 10, -2 }, { -67, 10, -2 }, { -623, 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 { 1560554, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3973, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 153, 135, 60, 214, 62, 171, 178, 17, 218, 151, 47, 148, 128, 186, 140, 90, 32, 209, 217, 89, 75, 139, 141, 18, 30, 150, 205, 113, 34, 65, 52, 184, 144, 127, 145, 173, 108, 57, 166, 219, 16, 23, 100, 130, 21, 42, 123, 181, 120, 20, 71, 115, 169, 188, 213, 162, 37, 215, 164, 45, 193, 147, 163, 103, 110, 39, 132, 149, 102, 179, 44, 126, 114, 180, 86, 88, 189, 121, 25, 206, 84, 80, 68, 48, 182, 10, 194, 170, 112, 111, 146, 64, 187, 14, 199, 101, 29, 156, 208, 53, 22, 11, 38, 136, 92, 191, 161, 55, 138, 70, 81, 3, 58, 203, 72, 85, 59, 201, 133, 87, 124, 109, 207, 19, 155, 78, 197, 27, 168, 56, 35, 40, 122, 116, 105, 24, 192, 204, 98, 99, 26, 176, 165, 15, 77, 143, 69, 91, 46, 174, 7, 185, 142, 79, 94, 159, 198, 61, 137, 211, 210, 97, 202, 63, 196, 73, 76, 212, 33, 96, 195, 172, 83, 43, 119, 93, 13, 107, 118, 67, 154, 167, 104, 9, 66, 36, 28, 158, 216, 31, 54, 12, 95, 177, 175, 190, 152, 50, 106, 5, 131, 117, 51, 200, 4, 183, 129, 74, 134, 160, 125, 82, 157, 41, 1, 6, 8, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.12", "11 0.69", "12 0.09", "13 -0.14", "14 -0.14", "15 0.44", "16 0.54", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.14", "22 -0.15", "23 0.14", "24 0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.57", "30 0.09", "31 -0.15", "32 -0.15", "33 0.54", "34 0.3", "36 0.28", "37 0.28", "4 -0.56", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.48", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.42", "60 0.15", "65 0.37", "7 -0.73", "8 0.44", "9 -0.14" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "6 10 12 17 22 25 26 rings", "6 20 27 28 30 31 32 rings", "6 5 6 10 11 12 16 rings", "6 9 13 14 18 19 21 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 2 } } }