PC-Compounds ::= { { id { id cid 9939050 }, 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 }, element { s, 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, 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, 1, 1, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 2, 3, 7, 25, 21, 26, 29, 27, 14, 18, 16, 17, 21, 23, 27, 58, 28, 67, 68, 12, 13, 14, 15, 16, 38, 39, 17, 40, 41, 42, 43, 18, 19, 44, 45, 46, 47, 20, 22, 48, 24, 49, 23, 24, 50, 26, 51, 52, 53, 54, 55, 56, 57, 28, 30, 31, 32, 59, 60, 61, 62, 63, 64, 65, 66, 33, 34, 35, 69, 36, 70, 37, 71, 37, 72, 73 }, order { double, double, single, single, 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, single, single, single, double, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 23, above 9, top 21, bottom 26, below 51, 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, 73 }, conformers { { x { { 55601, 10, -4 }, { 65275, 10, -4 }, { 56622, 10, -4 }, { -30649, 10, -4 }, { -16002, 10, -4 }, { -4792, 10, -3 }, { 39925, 10, -4 }, { -13361, 10, -4 }, { -46967, 10, -4 }, { -7387, 10, -3 }, { 15926, 10, -4 }, { 8373, 10, -4 }, { 6803, 10, -4 }, { 28465, 10, -4 }, { 22661, 10, -4 }, { -5519, 10, -4 }, { -7381, 10, -4 }, { 3635, 10, -3 }, { 17101, 10, -4 }, { 44507, 10, -4 }, { -25676, 10, -4 }, { 25274, 10, -4 }, { -33142, 10, -4 }, { 38873, 10, -4 }, { 55302, 10, -4 }, { -29902, 10, -4 }, { -53478, 10, -4 }, { -6832, 10, -3 }, { -12782, 10, -4 }, { -69811, 10, -4 }, { -76187, 10, -4 }, { 1952, 10, -4 }, { 10744, 10, -4 }, { 686, 10, -3 }, { 24442, 10, -4 }, { 20559, 10, -4 }, { 29349, 10, -4 }, { 14174, 10, -4 }, { 7069, 10, -4 }, { 11398, 10, -4 }, { 5984, 10, -4 }, { 30343, 10, -4 }, { 27248, 10, -4 }, { -10559, 10, -4 }, { -4958, 10, -4 }, { -7449, 10, -4 }, { -12987, 10, -4 }, { 6558, 10, -4 }, { 5496, 10, -3 }, { 2099, 10, -3 }, { -31199, 10, -4 }, { 45027, 10, -4 }, { 65173, 10, -4 }, { 53558, 10, -4 }, { 47876, 10, -4 }, { -32777, 10, -4 }, { -35644, 10, -4 }, { -52024, 10, -4 }, { -18428, 10, -4 }, { -15569, 10, -4 }, { -80247, 10, -4 }, { -66507, 10, -4 }, { -63789, 10, -4 }, { -7468, 10, -3 }, { -73087, 10, -4 }, { -86943, 10, -4 }, { -72819, 10, -4 }, { -68697, 10, -4 }, { 7048, 10, -4 }, { 114, 10, -4 }, { 31293, 10, -4 }, { 24384, 10, -4 }, { 40018, 10, -4 } }, y { { 2358, 10, -4 }, { 12847, 10, -4 }, { -10581, 10, -4 }, { 5282, 10, -4 }, { -22458, 10, -4 }, { 16494, 10, -4 }, { 8507, 10, -4 }, { 8293, 10, -4 }, { -2328, 10, -4 }, { 21325, 10, -4 }, { 7947, 10, -4 }, { 10687, 10, -4 }, { 679, 10, -4 }, { -959, 10, -4 }, { 20523, 10, -4 }, { 16651, 10, -4 }, { 631, 10, -3 }, { 20475, 10, -4 }, { 31514, 10, -4 }, { 31363, 10, -4 }, { 3211, 10, -4 }, { 42393, 10, -4 }, { -5342, 10, -4 }, { 42345, 10, -4 }, { -412, 10, -4 }, { -20063, 10, -4 }, { 8543, 10, -4 }, { 9803, 10, -4 }, { -36162, 10, -4 }, { 12446, 10, -4 }, { -2651, 10, -4 }, { -3807, 10, -3 }, { -36858, 10, -4 }, { -41051, 10, -4 }, { -3863, 10, -3 }, { -42822, 10, -4 }, { -4161, 10, -3 }, { 17254, 10, -4 }, { 1189, 10, -4 }, { 554, 10, -4 }, { -976, 10, -3 }, { -7686, 10, -4 }, { -7057, 10, -4 }, { 17634, 10, -4 }, { 26691, 10, -4 }, { 1601, 10, -3 }, { -418, 10, -4 }, { 32024, 10, -4 }, { 31898, 10, -4 }, { 51054, 10, -4 }, { -2229, 10, -4 }, { 50976, 10, -4 }, { -4212, 10, -4 }, { 8898, 10, -4 }, { -7956, 10, -4 }, { -23427, 10, -4 }, { -2595, 10, -3 }, { -8112, 10, -4 }, { -42375, 10, -4 }, { -39312, 10, -4 }, { 14452, 10, -4 }, { 3863, 10, -4 }, { 21053, 10, -4 }, { -4937, 10, -4 }, { -11495, 10, -4 }, { -1339, 10, -4 }, { 19991, 10, -4 }, { 29776, 10, -4 }, { -34488, 10, -4 }, { -4199, 10, -3 }, { -37649, 10, -4 }, { -45125, 10, -4 }, { -4296, 10, -3 } }, z { { -5081, 10, -4 }, { -7721, 10, -4 }, { -11569, 10, -4 }, { -19845, 10, -4 }, { 1413, 10, -4 }, { 12333, 10, -4 }, { -7262, 10, -4 }, { -461, 10, -3 }, { -1073, 10, -4 }, { 8058, 10, -4 }, { -2593, 10, -4 }, { -15828, 10, -4 }, { 7537, 10, -4 }, { -5477, 10, -4 }, { 2643, 10, -4 }, { -13683, 10, -4 }, { 8615, 10, -4 }, { -276, 10, -4 }, { 905, 10, -3 }, { 248, 10, -3 }, { -8746, 10, -4 }, { 12274, 10, -4 }, { 1179, 10, -4 }, { 8952, 10, -4 }, { 12464, 10, -4 }, { -46, 10, -3 }, { 4752, 10, -4 }, { 834, 10, -4 }, { -498, 10, -4 }, { -14178, 10, -4 }, { 5019, 10, -4 }, { 16, 10, -2 }, { -9162, 10, -4 }, { 14313, 10, -4 }, { -7212, 10, -4 }, { 16261, 10, -4 }, { 5499, 10, -4 }, { -22431, 10, -4 }, { -21197, 10, -4 }, { 17501, 10, -4 }, { 4382, 10, -4 }, { 2948, 10, -4 }, { -14488, 10, -4 }, { -23353, 10, -4 }, { -9357, 10, -4 }, { 13654, 10, -4 }, { 15061, 10, -4 }, { 11444, 10, -4 }, { -194, 10, -4 }, { 17247, 10, -4 }, { 11434, 10, -4 }, { 11335, 10, -4 }, { 15253, 10, -4 }, { 17849, 10, -4 }, { 15039, 10, -4 }, { -10507, 10, -4 }, { 6802, 10, -4 }, { -7711, 10, -4 }, { 6565, 10, -4 }, { -10633, 10, -4 }, { -16876, 10, -4 }, { -20132, 10, -4 }, { -17325, 10, -4 }, { 15637, 10, -4 }, { -657, 10, -4 }, { 3343, 10, -4 }, { 18108, 10, -4 }, { 5667, 10, -4 }, { -19102, 10, -4 }, { 22781, 10, -4 }, { -15583, 10, -4 }, { 26161, 10, -4 }, { 702, 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 "0097A86A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1080944, 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 { 66075, 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 { "10290309 65 18336536184069361221", "10675989 125 18342178873083935824", "12522641 24 18340211779048090241", "13140716 1 18337667645715472754", "14117953 113 18340769257050152582", "14295345 954 18262242230798620563", "15351339 4 18192153694630014698", "15400415 2 18194680590703230273", "15775530 1 17537143766823433149", "15927050 60 18339922718611528319", "16112460 7 18340771537292483304", "21033648 29 18194676192767573760", "23559900 14 18199468934552526472", "249057 3 18341615953469494452", "3178227 256 18408881828847111272", "3298306 158 18408316679675548062", "3411729 13 18411141294935073551", "4058900 60 18339655536747668224", "4073 2 18122625217659195224", "463206 1 18409730621796341630", "5265222 85 18116728498139036876", "59755656 215 18261112941782545661", "6371380 46 18411983598008773992", "653340 110 17834673073477599138", "6669772 16 17967533433035865475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71602, 10, -2 }, { 1563, 10, -2 }, { 628, 10, -2 }, { 138, 10, -2 }, { 2489, 10, -2 }, { 544, 10, -2 }, { -12, 10, -2 }, { -11, 10, 0 }, { 1, 10, -2 }, { -721, 10, -2 }, { 231, 10, -2 }, { -8, 10, -2 }, { -2, 10, -2 }, { 43, 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 { 1504665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4059, 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, 42, 97, 9, 87, 52, 98, 84, 29, 91, 49, 14, 47, 5, 23, 22, 12, 70, 28, 11, 31, 55, 64, 25, 89, 76, 75, 41, 88, 59, 54, 73, 36, 83, 86, 21, 33, 39, 50, 8, 82, 30, 74, 17, 51, 96, 16, 58, 69, 27, 35, 66, 53, 32, 68, 77, 45, 38, 43, 79, 65, 37, 46, 92, 80, 3, 26, 34, 81, 19, 13, 18, 99, 94, 15, 60, 10, 40, 48, 6, 62, 95, 71, 20, 24, 61, 44, 63, 4, 72, 56, 7, 93, 100, 78, 67, 57, 90, 85, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 1.33", "10 -0.99", "11 0.14", "14 0.36", "15 -0.14", "16 0.3", "17 0.3", "18 0.2", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.57", "22 -0.15", "23 0.36", "24 -0.15", "25 0.11", "26 0.28", "27 0.57", "28 0.33", "29 0.42", "3 -0.65", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "48 0.15", "49 0.15", "5 -0.56", "50 0.15", "52 0.15", "58 0.37", "6 -0.57", "67 0.36", "68 0.36", "69 0.15", "7 -0.69", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.66", "9 -0.73" } }, { 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 { 114, 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 { "13", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "3 28 30 31 hydrophobe", "5 7 11 14 15 18 rings", "6 15 18 19 20 22 24 rings", "6 32 33 34 35 36 37 rings", "6 8 11 12 13 16 17 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }