PC-Compounds ::= { { id { id cid 15938962 }, 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, 73, 74, 75, 76, 77, 78, 79 }, element { s, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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, 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 }, charge { { aid 23, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 10, 13, 14, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 43, 43, 43, 44, 44, 46, 47, 48, 48, 48 }, aid2 { 38, 42, 8, 9, 10, 11, 9, 12, 14, 15, 12, 13, 16, 17, 29, 30, 27, 55, 28, 56, 31, 61, 41, 72, 74, 29, 32, 33, 33, 34, 32, 36, 35, 36, 35, 59, 60, 37, 40, 42, 45, 47, 46, 47, 45, 75, 76, 28, 29, 49, 30, 50, 51, 31, 52, 53, 54, 34, 57, 35, 58, 38, 43, 39, 41, 62, 63, 44, 64, 65, 66, 67, 68, 69, 70, 71, 45, 46, 73, 48, 77, 78, 79 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 27, above 6, top 29, bottom 28, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 7, top 27, bottom 30, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 5, top 18, bottom 27, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 5, top 28, bottom 31, below 52, parity clockwise, 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, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { -36583, 10, -4 }, { 4608, 10, -4 }, { -1746, 10, -3 }, { -42703, 10, -4 }, { 31405, 10, -4 }, { 65908, 10, -4 }, { 57288, 10, -4 }, { 146, 10, -2 }, { -10022, 10, -4 }, { 4646, 10, -4 }, { 8094, 10, -4 }, { -3105, 10, -3 }, { -51019, 10, -4 }, { -8534, 10, -4 }, { -19524, 10, -4 }, { -52582, 10, -4 }, { -37945, 10, -4 }, { 37832, 10, -4 }, { 36626, 10, -4 }, { 1998, 10, -3 }, { 9302, 10, -4 }, { 16152, 10, -4 }, { -30056, 10, -4 }, { 5383, 10, -4 }, { -2103, 10, -4 }, { -4762, 10, -4 }, { 52853, 10, -4 }, { 50953, 10, -4 }, { 42488, 10, -4 }, { 35839, 10, -4 }, { 28514, 10, -4 }, { 27711, 10, -4 }, { 42877, 10, -4 }, { 27122, 10, -4 }, { 17468, 10, -4 }, { 11039, 10, -4 }, { -41579, 10, -4 }, { -46616, 10, -4 }, { -58902, 10, -4 }, { -2274, 10, -3 }, { -55848, 10, -4 }, { -26025, 10, -4 }, { -46717, 10, -4 }, { -12457, 10, -4 }, { -3856, 10, -4 }, { -11112, 10, -4 }, { 5709, 10, -4 }, { 15796, 10, -4 }, { 50627, 10, -4 }, { 55122, 10, -4 }, { 46257, 10, -4 }, { 33037, 10, -4 }, { 31808, 10, -4 }, { 30301, 10, -4 }, { 6608, 10, -3 }, { 55475, 10, -4 }, { 51063, 10, -4 }, { 43, 10, -2 }, { 9027, 10, -4 }, { 22213, 10, -4 }, { 12267, 10, -4 }, { -66469, 10, -4 }, { -63241, 10, -4 }, { -17682, 10, -4 }, { -29517, 10, -4 }, { -48555, 10, -4 }, { -65011, 10, -4 }, { -17276, 10, -4 }, { -50023, 10, -4 }, { -39259, 10, -4 }, { -55397, 10, -4 }, { -32, 10, -4 }, { -17088, 10, -4 }, { -50054, 10, -4 }, { 1734, 10, -4 }, { -13758, 10, -4 }, { 15826, 10, -4 }, { 25801, 10, -4 }, { 13466, 10, -4 } }, y { { -11248, 10, -4 }, { 34441, 10, -4 }, { 33946, 10, -4 }, { 22642, 10, -4 }, { 11757, 10, -4 }, { 509, 10, -3 }, { 26073, 10, -4 }, { 29948, 10, -4 }, { 30373, 10, -4 }, { 50574, 10, -4 }, { 29147, 10, -4 }, { 25233, 10, -4 }, { 10231, 10, -4 }, { 26324, 10, -4 }, { 48588, 10, -4 }, { 35268, 10, -4 }, { 20725, 10, -4 }, { -9876, 10, -4 }, { -31739, 10, -4 }, { -1883, 10, -4 }, { -203, 10, -2 }, { -43068, 10, -4 }, { -26172, 10, -4 }, { -28736, 10, -4 }, { -7932, 10, -4 }, { -49187, 10, -4 }, { 997, 10, -3 }, { 24282, 10, -4 }, { 2673, 10, -4 }, { 25108, 10, -4 }, { 29576, 10, -4 }, { -11443, 10, -4 }, { -22343, 10, -4 }, { -25067, 10, -4 }, { -29416, 10, -4 }, { -7292, 10, -4 }, { -19975, 10, -4 }, { -11277, 10, -4 }, { -2509, 10, -4 }, { -35768, 10, -4 }, { 11287, 10, -4 }, { -22737, 10, -4 }, { -23286, 10, -4 }, { -28644, 10, -4 }, { -3509, 10, -3 }, { -14925, 10, -4 }, { -15359, 10, -4 }, { -7982, 10, -4 }, { 9166, 10, -4 }, { 31669, 10, -4 }, { 261, 10, -4 }, { 31543, 10, -4 }, { 39583, 10, -4 }, { 22695, 10, -4 }, { -4252, 10, -4 }, { 35182, 10, -4 }, { -23954, 10, -4 }, { -286, 10, -4 }, { -45982, 10, -4 }, { -49893, 10, -4 }, { 55575, 10, -4 }, { -7463, 10, -4 }, { -1435, 10, -4 }, { -42811, 10, -4 }, { -41658, 10, -4 }, { 16451, 10, -4 }, { 17279, 10, -4 }, { -2675, 10, -3 }, { -3371, 10, -3 }, { -21546, 10, -4 }, { -17139, 10, -4 }, { 30324, 10, -4 }, { -8434, 10, -4 }, { 43965, 10, -4 }, { -53638, 10, -4 }, { -53625, 10, -4 }, { 269, 10, -3 }, { -12006, 10, -4 }, { -9068, 10, -4 } }, z { { -26399, 10, -4 }, { -16396, 10, -4 }, { 3001, 10, -4 }, { 13356, 10, -4 }, { 8802, 10, -4 }, { 1245, 10, -4 }, { 16209, 10, -4 }, { -4483, 10, -4 }, { -10875, 10, -4 }, { -15229, 10, -4 }, { -29999, 10, -4 }, { 2476, 10, -4 }, { 7144, 10, -4 }, { 14121, 10, -4 }, { 5555, 10, -4 }, { 11184, 10, -4 }, { 27461, 10, -4 }, { 1471, 10, -4 }, { -2716, 10, -4 }, { -12933, 10, -4 }, { -24865, 10, -4 }, { -22131, 10, -4 }, { -7347, 10, -4 }, { 25086, 10, -4 }, { 15501, 10, -4 }, { 18662, 10, -4 }, { -108, 10, -3 }, { 3542, 10, -4 }, { 7329, 10, -4 }, { 544, 10, -3 }, { -7133, 10, -4 }, { -7566, 10, -4 }, { 4068, 10, -4 }, { -10028, 10, -4 }, { -19053, 10, -4 }, { -21493, 10, -4 }, { -3052, 10, -4 }, { -12428, 10, -4 }, { -11902, 10, -4 }, { 574, 10, -4 }, { -6131, 10, -4 }, { -19389, 10, -4 }, { 10321, 10, -4 }, { 8926, 10, -4 }, { 17581, 10, -4 }, { 8291, 10, -4 }, { 23573, 10, -4 }, { 31708, 10, -4 }, { -1179, 10, -3 }, { -3362, 10, -4 }, { 17347, 10, -4 }, { 13855, 10, -4 }, { -10114, 10, -4 }, { -15445, 10, -4 }, { -1438, 10, -4 }, { 19094, 10, -4 }, { 1095, 10, -3 }, { -26302, 10, -4 }, { -28685, 10, -4 }, { -17785, 10, -4 }, { -18851, 10, -4 }, { -5699, 10, -4 }, { -21914, 10, -4 }, { -6165, 10, -4 }, { 6822, 10, -4 }, { -12459, 10, -4 }, { -5979, 10, -4 }, { -24294, 10, -4 }, { 10792, 10, -4 }, { 18128, 10, -4 }, { 12907, 10, -4 }, { 16941, 10, -4 }, { 2029, 10, -4 }, { 14951, 10, -4 }, { 25034, 10, -4 }, { 17329, 10, -4 }, { 29308, 10, -4 }, { 29909, 10, -4 }, { 42345, 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 "00F3359200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 475576, 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 { 122595, 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 { "10032420 55 17060052683413465746", "11513181 2 18201160940765074517", "140371 6 18264213693142311268", "14040221 10 17900518117997965386", "14918310 93 17976547105233543501", "15001296 14 18195810666066773201", "150020 26 17469601171002630924", "15297060 5 17988928847375695225", "15406563 42 18130510824611014612", "15975801 100 17684660822331933790", "16112460 7 18411136896455493525", "161222 10 18336276681991888125", "17977149 70 17766284171831949399", "20764821 26 18262249853801159020", "3493558 16 18343588438389597587", "50080093 196 18412257346386694791", "50677037 204 18411696599646404281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 88209, 10, -2 }, { 1164, 10, -2 }, { 694, 10, -2 }, { 274, 10, -2 }, { 2, 10, -2 }, { 268, 10, -2 }, { 8, 10, -2 }, { 436, 10, -2 }, { 72, 10, -2 }, { -99, 10, -2 }, { -3, 10, -2 }, { -66, 10, -2 }, { -101, 10, -2 }, { -85, 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 { 1830488, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5076, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 22, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 146, 127, 122, 24, 95, 11, 126, 143, 23, 148, 3, 42, 154, 83, 140, 32, 116, 19, 30, 151, 81, 102, 121, 34, 139, 8, 5, 152, 98, 58, 108, 57, 100, 97, 60, 84, 109, 12, 142, 160, 144, 89, 117, 73, 2, 138, 36, 119, 155, 25, 54, 111, 93, 79, 6, 135, 87, 68, 131, 44, 4, 113, 53, 150, 134, 16, 128, 123, 10, 13, 55, 78, 101, 27, 106, 137, 15, 26, 103, 124, 145, 92, 96, 133, 9, 66, 159, 56, 147, 20, 63, 86, 7, 75, 94, 67, 158, 149, 125, 46, 110, 130, 38, 80, 153, 49, 115, 156, 50, 107, 104, 40, 65, 37, 29, 161, 141, 82, 129, 112, 22, 33, 39, 99, 28, 48, 88, 59, 62, 76, 47, 64, 51, 120, 105, 70, 71, 136, 43, 77, 52, 31, 72, 90, 17, 61, 85, 74, 157, 35, 18, 14, 41, 45, 21, 132, 114, 118, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "61", "1 -0.08", "10 -0.77", "11 -0.7", "12 -0.54", "13 -0.55", "14 -0.77", "15 -0.7", "16 -0.77", "17 -0.7", "18 0.05", "19 -0.57", "2 1.51", "20 -0.57", "21 -0.62", "22 -0.9", "23 -0.18", "24 -0.62", "25 -0.62", "26 -0.9", "27 0.28", "28 0.28", "29 0.54", "3 1.51", "30 0.28", "31 0.28", "32 0.11", "33 0.04", "34 0.23", "35 0.41", "36 0.47", "37 0.15", "38 -0.14", "39 0.18", "4 1.51", "40 0.66", "41 0.28", "42 0.22", "43 0.18", "44 -0.14", "45 0.41", "46 0.16", "47 0.48", "48 0.14", "5 -0.56", "55 0.4", "56 0.4", "57 0.15", "58 0.15", "59 0.4", "6 -0.68", "60 0.4", "61 0.5", "68 0.15", "7 -0.68", "72 0.5", "73 0.15", "74 0.5", "75 0.4", "76 0.4", "8 -0.55", "9 -0.54" } }, { 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 { 15, 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 { "24", "1 10 acceptor", "1 11 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 22 cation", "1 22 donor", "1 26 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "3 18 19 33 cation", "3 18 20 32 cation", "3 20 21 36 cation", "3 24 25 47 cation", "3 24 26 45 cation", "5 1 23 37 38 42 rings", "5 18 19 32 33 34 rings", "5 5 27 28 29 30 rings", "6 20 21 32 34 35 36 rings", "6 24 25 44 45 46 47 rings" } } }, count { heavy-atom 48, 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 9 } } }