PC-Compounds ::= { { id { id cid 70305132 }, 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 }, element { cl, f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38 }, aid2 { 30, 39, 13, 14, 29, 33, 32, 15, 23, 46, 18, 25, 50, 17, 28, 18, 28, 32, 61, 62, 13, 16, 19, 16, 17, 18, 20, 15, 21, 40, 41, 42, 22, 22, 43, 21, 44, 45, 47, 24, 48, 49, 32, 51, 52, 26, 27, 30, 53, 31, 54, 55, 30, 31, 56, 34, 57, 58, 35, 36, 37, 59, 38, 60, 39, 63, 39, 64 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 36876, 10, -4 }, { 10036, 10, -3 }, { -46639, 10, -4 }, { 46351, 10, -4 }, { -18423, 10, -4 }, { -38267, 10, -4 }, { -8166, 10, -4 }, { -30223, 10, -4 }, { -9846, 10, -4 }, { -7391, 10, -4 }, { -48102, 10, -4 }, { -28927, 10, -4 }, { -54378, 10, -4 }, { -54224, 10, -4 }, { -4782, 10, -3 }, { -34988, 10, -4 }, { -35922, 10, -4 }, { -15855, 10, -4 }, { -5513, 10, -3 }, { -66822, 10, -4 }, { -66723, 10, -4 }, { -49033, 10, -4 }, { -32242, 10, -4 }, { -22577, 10, -4 }, { 5617, 10, -4 }, { 13573, 10, -4 }, { 11353, 10, -4 }, { -17496, 10, -4 }, { 33002, 10, -4 }, { 27266, 10, -4 }, { 25045, 10, -4 }, { -16132, 10, -4 }, { 50121, 10, -4 }, { 63513, 10, -4 }, { 64295, 10, -4 }, { 75178, 10, -4 }, { 76741, 10, -4 }, { 87625, 10, -4 }, { 88406, 10, -4 }, { -55594, 10, -4 }, { -42634, 10, -4 }, { -29418, 10, -4 }, { -65388, 10, -4 }, { -75039, 10, -4 }, { -74769, 10, -4 }, { -43161, 10, -4 }, { -54748, 10, -4 }, { -26801, 10, -4 }, { -39975, 10, -4 }, { -13307, 10, -4 }, { -27839, 10, -4 }, { -146, 10, -2 }, { 9168, 10, -4 }, { 5275, 10, -4 }, { -12961, 10, -4 }, { 29373, 10, -4 }, { 42726, 10, -4 }, { 50613, 10, -4 }, { 55277, 10, -4 }, { 747, 10, -2 }, { -5656, 10, -4 }, { -235, 10, -3 }, { 77355, 10, -4 }, { 9671, 10, -3 } }, y { { 2558, 10, -3 }, { -9461, 10, -4 }, { -8321, 10, -4 }, { 9916, 10, -4 }, { -73151, 10, -4 }, { -37745, 10, -4 }, { 20652, 10, -4 }, { 52158, 10, -4 }, { 43362, 10, -4 }, { -74316, 10, -4 }, { 14573, 10, -4 }, { 28945, 10, -4 }, { 1611, 10, -4 }, { -19597, 10, -4 }, { -31789, 10, -4 }, { 16285, 10, -4 }, { 40005, 10, -4 }, { 31331, 10, -4 }, { 25448, 10, -4 }, { -3199, 10, -4 }, { -16971, 10, -4 }, { 38006, 10, -4 }, { -49651, 10, -4 }, { -55986, 10, -4 }, { 17983, 10, -4 }, { 22509, 10, -4 }, { 10794, 10, -4 }, { 53176, 10, -4 }, { 12666, 10, -4 }, { 19852, 10, -4 }, { 8137, 10, -4 }, { -68575, 10, -4 }, { -3835, 10, -4 }, { -5336, 10, -4 }, { -7673, 10, -4 }, { -4393, 10, -4 }, { -907, 10, -3 }, { -5789, 10, -4 }, { -8128, 10, -4 }, { -39125, 10, -4 }, { -29325, 10, -4 }, { 7798, 10, -4 }, { 24514, 10, -4 }, { 238, 10, -3 }, { -24077, 10, -4 }, { -40185, 10, -4 }, { 46358, 10, -4 }, { -4712, 10, -3 }, { -56961, 10, -4 }, { 15045, 10, -4 }, { -58634, 10, -4 }, { -48906, 10, -4 }, { 27997, 10, -4 }, { 7229, 10, -4 }, { 62991, 10, -4 }, { 2607, 10, -4 }, { -10077, 10, -4 }, { -7305, 10, -4 }, { -84, 10, -2 }, { -2553, 10, -4 }, { -70346, 10, -4 }, { -82808, 10, -4 }, { -10882, 10, -4 }, { -505, 10, -3 } }, z { { -14491, 10, -4 }, { -15226, 10, -4 }, { 2175, 10, -4 }, { 9352, 10, -4 }, { 10115, 10, -4 }, { -2272, 10, -4 }, { 9251, 10, -4 }, { -6039, 10, -4 }, { 3346, 10, -4 }, { -10026, 10, -4 }, { -37, 10, -2 }, { -155, 10, -4 }, { -2933, 10, -4 }, { 2081, 10, -4 }, { 7215, 10, -4 }, { 62, 10, -3 }, { -5253, 10, -4 }, { 3992, 10, -4 }, { -8767, 10, -4 }, { -6288, 10, -4 }, { -3029, 10, -4 }, { -9504, 10, -4 }, { 343, 10, -3 }, { -652, 10, -3 }, { 92, 10, -2 }, { -1324, 10, -4 }, { 19688, 10, -4 }, { -1697, 10, -4 }, { 9131, 10, -4 }, { -1359, 10, -4 }, { 19654, 10, -4 }, { -1044, 10, -4 }, { 9545, 10, -4 }, { 2945, 10, -4 }, { -10784, 10, -4 }, { 10534, 10, -4 }, { -16924, 10, -4 }, { 4396, 10, -4 }, { -9333, 10, -4 }, { 9699, 10, -4 }, { 16567, 10, -4 }, { 4497, 10, -4 }, { -12239, 10, -4 }, { -10551, 10, -4 }, { -427, 10, -3 }, { -10884, 10, -4 }, { -13511, 10, -4 }, { 12614, 10, -4 }, { 6114, 10, -4 }, { 15991, 10, -4 }, { -15777, 10, -4 }, { -9091, 10, -4 }, { -9617, 10, -4 }, { 27966, 10, -4 }, { -2357, 10, -4 }, { 27946, 10, -4 }, { 4344, 10, -4 }, { 19939, 10, -4 }, { -16806, 10, -4 }, { 21234, 10, -4 }, { -19205, 10, -4 }, { -7701, 10, -4 }, { -27614, 10, -4 }, { 103, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430C56C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 109473, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7122, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10462674 296 17907853256003240819", "11315621 246 18334571309229458501", "11607047 191 16771284483880190041", "117089 54 18339081596473686943", "13008946 282 10127308016993126025", "13347071 3 18410011061379822970", "13782708 43 17988638576079693056", "14268113 111 18343029887332969078", "15320295 44 18042975465582431677", "19301676 85 18049992601000496071", "19311894 1 18121491621260863011", "20982279 24 16629978608194662268", "21779490 112 18339093592243862598", "23576562 1 18261121781664862244", "44575985 97 18198905817222988550", "44880168 125 17987794245817786911", "58902169 19 17458632173091184036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75468, 10, -2 }, { 2361, 10, -2 }, { 1054, 10, -2 }, { 135, 10, -2 }, { 5551, 10, -2 }, { 22, 10, 0 }, { -12, 10, -2 }, { 785, 10, -2 }, { 739, 10, -2 }, { -1968, 10, -2 }, { 144, 10, -2 }, { 211, 10, -2 }, { -6, 10, -2 }, { 201, 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 { 1645029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4117, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 70, 20, 30, 57, 12, 114, 103, 111, 75, 49, 63, 105, 116, 74, 112, 15, 84, 46, 24, 18, 76, 109, 79, 38, 72, 73, 8, 99, 45, 52, 33, 60, 44, 62, 53, 94, 68, 48, 35, 47, 96, 34, 61, 77, 56, 42, 98, 87, 110, 36, 93, 92, 54, 81, 59, 31, 88, 58, 27, 64, 7, 19, 13, 85, 29, 10, 50, 4, 82, 78, 106, 97, 91, 5, 32, 66, 55, 104, 89, 41, 21, 25, 108, 43, 17, 69, 6, 86, 71, 9, 23, 51, 3, 39, 65, 26, 102, 16, 14, 80, 67, 100, 37, 11, 113, 90, 115, 28, 95, 2, 107, 101, 83, 40, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "55", "1 -0.18", "10 -0.8", "11 0.05", "13 0.09", "14 -0.04", "15 0.45", "16 -0.15", "17 0.31", "18 0.41", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.27", "24 0.06", "25 0.1", "26 -0.15", "27 -0.15", "28 0.47", "29 0.08", "3 -0.28", "30 0.18", "31 -0.15", "32 0.57", "33 0.42", "34 -0.14", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.36", "47 0.15", "5 -0.57", "50 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "59 0.15", "6 -0.9", "60 0.15", "61 0.37", "62 0.37", "63 0.15", "64 0.15", "7 -0.6", "8 -0.62", "9 -0.62" } }, { 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 { 11, 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 { "14", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "3 7 9 18 cation", "3 8 9 28 cation", "5 3 13 14 20 21 rings", "6 11 12 16 17 19 22 rings", "6 25 26 27 29 30 31 rings", "6 34 35 36 37 38 39 rings", "6 8 9 12 17 18 28 rings" } } }, count { heavy-atom 39, 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 9 } } }