PC-Compounds ::= { { id { id cid 24867860 }, 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 }, element { p, o, o, o, o, o, o, 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, 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 }, charge { { aid 7, value -1 }, { aid 10, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 3, 7, 8, 12, 18, 19, 19, 15, 51, 16, 52, 17, 53, 24, 33, 33, 21, 50, 24, 25, 61, 31, 32, 65, 16, 17, 38, 18, 39, 19, 40, 20, 41, 42, 43, 44, 45, 22, 24, 46, 23, 47, 48, 26, 27, 49, 28, 33, 54, 55, 56, 57, 58, 59, 60, 29, 62, 63, 30, 32, 31, 34, 35, 64, 36, 66, 37, 67, 37, 68, 69 }, order { single, single, double, 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, 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, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 4, top 17, bottom 16, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 18, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 19, bottom 15, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 20, bottom 16, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 3, bottom 17, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 12, top 22, bottom 24, below 46, parity any, type tetrahedral }, tetrahedral { center 25, above 13, top 28, bottom 33, below 54, 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 }, conformers { { x { { 611, 10, -3 }, { -25362, 10, -4 }, { -5859, 10, -4 }, { -38332, 10, -4 }, { -34998, 10, -4 }, { -40167, 10, -4 }, { 9771, 10, -4 }, { 2192, 10, -4 }, { 7095, 10, -4 }, { 28065, 10, -4 }, { 9448, 10, -4 }, { 19463, 10, -4 }, { 17369, 10, -4 }, { -21547, 10, -4 }, { -2943, 10, -3 }, { -35098, 10, -4 }, { -2748, 10, -3 }, { -2657, 10, -3 }, { -19379, 10, -4 }, { -32649, 10, -4 }, { 24193, 10, -4 }, { 39046, 10, -4 }, { 48372, 10, -4 }, { 15309, 10, -4 }, { 9881, 10, -4 }, { 4699, 10, -3 }, { 63014, 10, -4 }, { 819, 10, -3 }, { -2352, 10, -4 }, { -899, 10, -4 }, { -13083, 10, -4 }, { -15152, 10, -4 }, { 16501, 10, -4 }, { 9646, 10, -4 }, { -15259, 10, -4 }, { 7615, 10, -4 }, { -4654, 10, -4 }, { -19885, 10, -4 }, { -45535, 10, -4 }, { -22625, 10, -4 }, { -16551, 10, -4 }, { -19567, 10, -4 }, { -42579, 10, -4 }, { -26463, 10, -4 }, { -33526, 10, -4 }, { 22257, 10, -4 }, { 40493, 10, -4 }, { 42248, 10, -4 }, { 45424, 10, -4 }, { 20069, 10, -4 }, { -35276, 10, -4 }, { -25753, 10, -4 }, { -38564, 10, -4 }, { -81, 10, -4 }, { 48519, 10, -4 }, { 54401, 10, -4 }, { 37175, 10, -4 }, { 66688, 10, -4 }, { 6937, 10, -3 }, { 64199, 10, -4 }, { 25097, 10, -4 }, { 17706, 10, -4 }, { 539, 10, -3 }, { -20299, 10, -4 }, { -31102, 10, -4 }, { 19401, 10, -4 }, { -24809, 10, -4 }, { 15732, 10, -4 }, { -601, 10, -3 } }, y { { 28746, 10, -4 }, { 31158, 10, -4 }, { 19053, 10, -4 }, { -8132, 10, -4 }, { 7449, 10, -4 }, { 12347, 10, -4 }, { 24014, 10, -4 }, { 43197, 10, -4 }, { 10756, 10, -4 }, { -22574, 10, -4 }, { -12321, 10, -4 }, { 2493, 10, -3 }, { -9296, 10, -4 }, { -36472, 10, -4 }, { 2974, 10, -4 }, { 13238, 10, -4 }, { 9145, 10, -4 }, { 25999, 10, -4 }, { 22066, 10, -4 }, { 37083, 10, -4 }, { 10861, 10, -4 }, { 10701, 10, -4 }, { 16667, 10, -4 }, { 4382, 10, -4 }, { -17663, 10, -4 }, { 8738, 10, -4 }, { 16816, 10, -4 }, { -31809, 10, -4 }, { -32615, 10, -4 }, { -28623, 10, -4 }, { -31148, 10, -4 }, { -37395, 10, -4 }, { -17572, 10, -4 }, { -23088, 10, -4 }, { -28404, 10, -4 }, { -2029, 10, -3 }, { -22915, 10, -4 }, { -906, 10, -4 }, { 15446, 10, -4 }, { 1858, 10, -4 }, { 23968, 10, -4 }, { 2708, 10, -3 }, { 39867, 10, -4 }, { 4611, 10, -3 }, { 34059, 10, -4 }, { 5924, 10, -4 }, { 16215, 10, -4 }, { 418, 10, -4 }, { 27049, 10, -4 }, { 29967, 10, -4 }, { -13816, 10, -4 }, { 5673, 10, -4 }, { 15726, 10, -4 }, { -13161, 10, -4 }, { -1982, 10, -4 }, { 12078, 10, -4 }, { 10164, 10, -4 }, { 6671, 10, -4 }, { 21373, 10, -4 }, { 22609, 10, -4 }, { -135, 10, -2 }, { -35555, 10, -4 }, { -38689, 10, -4 }, { -41359, 10, -4 }, { -39278, 10, -4 }, { -21227, 10, -4 }, { -30436, 10, -4 }, { -16074, 10, -4 }, { -20671, 10, -4 } }, z { { -12003, 10, -4 }, { -414, 10, -4 }, { -6436, 10, -4 }, { 243, 10, -3 }, { 26115, 10, -4 }, { -16321, 10, -4 }, { -2592, 10, -3 }, { -9705, 10, -4 }, { 16452, 10, -4 }, { 34627, 10, -4 }, { 42971, 10, -4 }, { -984, 10, -4 }, { 10883, 10, -4 }, { -6987, 10, -4 }, { 3271, 10, -4 }, { 13088, 10, -4 }, { -10587, 10, -4 }, { 1288, 10, -3 }, { -9716, 10, -4 }, { 21429, 10, -4 }, { -607, 10, -4 }, { 3125, 10, -4 }, { -7612, 10, -4 }, { 9889, 10, -4 }, { 19966, 10, -4 }, { -20637, 10, -4 }, { -3201, 10, -4 }, { 14261, 10, -4 }, { 347, 10, -3 }, { -1011, 10, -3 }, { -16451, 10, -4 }, { 5083, 10, -4 }, { 33869, 10, -4 }, { -17642, 10, -4 }, { -29999, 10, -4 }, { -31204, 10, -4 }, { -37268, 10, -4 }, { 7034, 10, -4 }, { 10558, 10, -4 }, { -17175, 10, -4 }, { 16849, 10, -4 }, { -19461, 10, -4 }, { 17729, 10, -4 }, { 20922, 10, -4 }, { 31906, 10, -4 }, { -10158, 10, -4 }, { 12517, 10, -4 }, { 5232, 10, -4 }, { -9573, 10, -4 }, { 7963, 10, -4 }, { -483, 10, -3 }, { 28551, 10, -4 }, { -25297, 10, -4 }, { 21117, 10, -4 }, { -1899, 10, -3 }, { -27985, 10, -4 }, { -25248, 10, -4 }, { -1318, 10, -4 }, { -10866, 10, -4 }, { 6014, 10, -4 }, { 5821, 10, -4 }, { 10263, 10, -4 }, { 22352, 10, -4 }, { 13724, 10, -4 }, { -8708, 10, -4 }, { -1329, 10, -3 }, { -34725, 10, -4 }, { -37074, 10, -4 }, { -47817, 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 "017B741400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717046, 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 { 101679, 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 { "12156800 1 17629164329918758510", "12422481 6 17695387962499416515", "12788726 201 18196631081660469279", "13615921 28 17687180202792415902", "14114206 34 17974547380732829708", "14279260 333 17542510878732966516", "14713325 29 18199761408497481078", "15274700 242 18043514218496318864", "15297060 5 17703801361752074051", "15444296 8 17255174345209623278", "15664445 248 17118909257548622110", "20764821 26 16535938223782342813", "25265897 201 16408133741065456519", "35225 105 17556540461738448135", "469060 322 15937523943624837590", "5080951 261 18198318815668006148", "57527306 92 18051128400226167739", "57527585 103 16812076729561527536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69166, 10, -2 }, { 723, 10, -2 }, { 59, 10, -1 }, { 392, 10, -2 }, { 818, 10, -2 }, { 53, 10, -2 }, { -194, 10, -2 }, { -623, 10, -2 }, { 41, 10, -2 }, { -388, 10, -2 }, { 121, 10, -2 }, { 83, 10, -2 }, { 292, 10, -2 }, { -268, 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 { 1426793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3981, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 112, 83, 68, 82, 29, 157, 158, 48, 8, 120, 103, 81, 116, 114, 108, 12, 135, 154, 33, 160, 148, 145, 43, 28, 55, 128, 58, 3, 49, 95, 54, 151, 97, 25, 14, 159, 80, 149, 74, 15, 78, 2, 139, 59, 75, 89, 109, 118, 102, 111, 19, 117, 150, 124, 127, 86, 144, 63, 96, 121, 125, 17, 138, 132, 37, 45, 65, 92, 84, 10, 39, 113, 143, 50, 119, 32, 141, 136, 66, 93, 60, 123, 36, 24, 70, 130, 140, 64, 41, 38, 100, 107, 57, 115, 77, 67, 98, 20, 94, 44, 155, 126, 5, 7, 61, 27, 129, 85, 22, 161, 99, 56, 69, 4, 47, 134, 153, 104, 18, 110, 11, 21, 79, 40, 131, 35, 90, 13, 6, 91, 105, 26, 53, 106, 146, 133, 156, 101, 88, 73, 30, 72, 147, 142, 52, 9, 23, 87, 42, 152, 51, 46, 62, 122, 16, 71, 31, 137, 76, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 1.51", "10 -0.9", "11 -0.9", "12 -1.11", "13 -0.73", "14 0.03", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.56", "2 -0.56", "21 0.42", "24 0.57", "25 0.19", "28 0.18", "29 -0.18", "3 -0.55", "31 -0.15", "32 -0.3", "33 0.91", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.68", "5 -0.68", "50 0.42", "51 0.4", "52 0.4", "53 0.4", "6 -0.68", "61 0.37", "64 0.15", "65 0.27", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.95", "8 -0.95", "9 -0.57" } }, { 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 { 132, 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 { "20", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 14 cation", "1 14 donor", "1 2 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 33 anion", "3 23 26 27 hydrophobe", "5 14 29 30 31 32 rings", "6 2 15 16 17 18 19 rings", "6 30 31 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 7, atom-chiral-def 5, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }