PC-Compounds ::= { { id { id cid 53316538 }, 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, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 29, 32, 31, 33, 12, 14, 42, 11, 16, 22, 25, 59, 7, 11, 12, 8, 34, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 13, 16, 20, 15, 43, 44, 17, 45, 46, 21, 18, 47, 48, 19, 49, 50, 22, 51, 52, 23, 53, 24, 54, 55, 56, 24, 57, 58, 26, 60, 61, 27, 28, 29, 62, 30, 63, 31, 31, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { 2793, 10, -4 }, { -7302, 10, -4 }, { -3971, 10, -4 }, { -36501, 10, -4 }, { 48245, 10, -4 }, { -13566, 10, -4 }, { -659, 10, -4 }, { 477, 10, -4 }, { -12456, 10, -4 }, { -24042, 10, -4 }, { -24691, 10, -4 }, { -14964, 10, -4 }, { -27066, 10, -4 }, { -1794, 10, -4 }, { 12693, 10, -4 }, { -37717, 10, -4 }, { 22431, 10, -4 }, { 36959, 10, -4 }, { 4714, 10, -3 }, { -28687, 10, -4 }, { -49758, 10, -4 }, { 46086, 10, -4 }, { -40834, 10, -4 }, { -51384, 10, -4 }, { 46898, 10, -4 }, { 32467, 10, -4 }, { 24163, 10, -4 }, { 27405, 10, -4 }, { 10796, 10, -4 }, { 14037, 10, -4 }, { 5733, 10, -4 }, { 8751, 10, -4 }, { -11686, 10, -4 }, { 116, 10, -4 }, { 7857, 10, -4 }, { 8896, 10, -4 }, { 26, 10, -2 }, { -11393, 10, -4 }, { -14566, 10, -4 }, { -2306, 10, -3 }, { -33466, 10, -4 }, { -1346, 10, -4 }, { -3985, 10, -4 }, { -8469, 10, -4 }, { 1413, 10, -3 }, { 14815, 10, -4 }, { 2087, 10, -3 }, { 20497, 10, -4 }, { 38453, 10, -4 }, { 38927, 10, -4 }, { 4572, 10, -3 }, { 57243, 10, -4 }, { -20652, 10, -4 }, { -58176, 10, -4 }, { 53749, 10, -4 }, { 36388, 10, -4 }, { -4205, 10, -3 }, { -60899, 10, -4 }, { 57648, 10, -4 }, { 51597, 10, -4 }, { 52384, 10, -4 }, { 28649, 10, -4 }, { 33765, 10, -4 }, { 10805, 10, -4 }, { 1223, 10, -3 }, { 928, 10, -4 }, { 1664, 10, -3 }, { -22346, 10, -4 }, { -10757, 10, -4 }, { -6603, 10, -4 } }, y { { 2435, 10, -4 }, { 24497, 10, -4 }, { -17224, 10, -4 }, { 7475, 10, -4 }, { -399, 10, -3 }, { 75, 10, -3 }, { 1847, 10, -4 }, { 14786, 10, -4 }, { 17519, 10, -4 }, { 19344, 10, -4 }, { 8581, 10, -4 }, { -88, 10, -2 }, { -10175, 10, -4 }, { -29725, 10, -4 }, { -34127, 10, -4 }, { -1707, 10, -4 }, { -23961, 10, -4 }, { -28217, 10, -4 }, { -18749, 10, -4 }, { -19683, 10, -4 }, { -3045, 10, -4 }, { -4379, 10, -4 }, { -20821, 10, -4 }, { -12482, 10, -4 }, { 9587, 10, -4 }, { 13523, 10, -4 }, { 6099, 10, -4 }, { 24601, 10, -4 }, { 9752, 10, -4 }, { 28254, 10, -4 }, { 2083, 10, -3 }, { -8734, 10, -4 }, { 35939, 10, -4 }, { -669, 10, -3 }, { 159, 10, -3 }, { 14056, 10, -4 }, { 23204, 10, -4 }, { 26507, 10, -4 }, { 9163, 10, -4 }, { 29013, 10, -4 }, { 19563, 10, -4 }, { -1688, 10, -3 }, { -29034, 10, -4 }, { -3736, 10, -3 }, { -43895, 10, -4 }, { -35395, 10, -4 }, { -1428, 10, -3 }, { -22772, 10, -4 }, { -38212, 10, -4 }, { -29167, 10, -4 }, { -1876, 10, -3 }, { -22619, 10, -4 }, { -26341, 10, -4 }, { 3368, 10, -4 }, { 1616, 10, -4 }, { -138, 10, -4 }, { -28165, 10, -4 }, { -1329, 10, -3 }, { -7403, 10, -4 }, { 10096, 10, -4 }, { 16767, 10, -4 }, { -2363, 10, -4 }, { 30462, 10, -4 }, { 36976, 10, -4 }, { -1628, 10, -3 }, { -13458, 10, -4 }, { -5593, 10, -4 }, { 3724, 10, -3 }, { 34473, 10, -4 }, { 45031, 10, -4 } }, z { { 28618, 10, -4 }, { 15057, 10, -4 }, { -1149, 10, -4 }, { -10721, 10, -4 }, { 3583, 10, -4 }, { -14349, 10, -4 }, { -21988, 10, -4 }, { -30039, 10, -4 }, { -37625, 10, -4 }, { -27845, 10, -4 }, { -1733, 10, -3 }, { -4278, 10, -4 }, { 2629, 10, -4 }, { -7635, 10, -4 }, { -5756, 10, -4 }, { -962, 10, -4 }, { -11749, 10, -4 }, { -9503, 10, -4 }, { -15936, 10, -4 }, { 12851, 10, -4 }, { 5898, 10, -4 }, { -10842, 10, -4 }, { 19552, 10, -4 }, { 16068, 10, -4 }, { 8662, 10, -4 }, { 10377, 10, -4 }, { 18772, 10, -4 }, { 3578, 10, -4 }, { 20371, 10, -4 }, { 5175, 10, -4 }, { 13572, 10, -4 }, { 35191, 10, -4 }, { 7755, 10, -4 }, { -28824, 10, -4 }, { -15132, 10, -4 }, { -37015, 10, -4 }, { -23337, 10, -4 }, { -438, 10, -2 }, { -44419, 10, -4 }, { -22776, 10, -4 }, { -33442, 10, -4 }, { 8664, 10, -4 }, { -18358, 10, -4 }, { -3486, 10, -4 }, { -10522, 10, -4 }, { 4935, 10, -4 }, { -6938, 10, -4 }, { -22471, 10, -4 }, { -13779, 10, -4 }, { 1243, 10, -4 }, { -26812, 10, -4 }, { -14103, 10, -4 }, { 15884, 10, -4 }, { 3348, 10, -4 }, { -15916, 10, -4 }, { -13644, 10, -4 }, { 27455, 10, -4 }, { 21241, 10, -4 }, { 5583, 10, -4 }, { 18569, 10, -4 }, { 2436, 10, -4 }, { 23864, 10, -4 }, { -3002, 10, -4 }, { -4, 10, -2 }, { 28055, 10, -4 }, { 41222, 10, -4 }, { 4211, 10, -3 }, { 9887, 10, -4 }, { -3044, 10, -4 }, { 11142, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8BBA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102077, 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 { 60955, 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 { "10165383 225 18197786706877347820", "10369192 42 17614274890033891060", "11135926 11 18058159696172454720", "11399939 17 17544214022107130835", "11578080 2 18339362947128422389", "12128747 34 18199192776597674085", "12156800 1 16981577098111662317", "12633257 1 18055635263643152021", "13726171 33 18040721325407033508", "14251757 17 18337947896837377246", "144659 39 17975093739897681248", "14840074 17 16845581915376554500", "151778 21 18125161782198925688", "15781502 13 17459772482365658442", "15968369 153 17630592428040672560", "17921350 177 18045186480607134350", "19930381 70 18343299305407369062", "20511986 3 16200142223146830176", "20600515 1 17459475626936375851", "20764821 26 18199731696113953814", "21781051 124 14692278596055921839", "23419403 2 18338231540719922831", "23559900 14 18041292040792791471", "445580 8 16200160858756927206", "469060 322 17752233637458071870", "6287921 2 16955907114066545929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65244, 10, -2 }, { 876, 10, -2 }, { 384, 10, -2 }, { 342, 10, -2 }, { 82, 10, -2 }, { 1, 10, -1 }, { 51, 10, -2 }, { 384, 10, -2 }, { -11, 10, -1 }, { 78, 10, -2 }, { 54, 10, -2 }, { -3, 10, -1 }, { -129, 10, -2 }, { 348, 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 { 1382682, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 94, 112, 110, 141, 93, 142, 53, 66, 90, 96, 48, 44, 144, 125, 103, 8, 32, 74, 95, 58, 46, 47, 106, 65, 127, 43, 81, 76, 9, 75, 143, 107, 54, 85, 89, 98, 14, 124, 5, 84, 132, 118, 17, 79, 86, 117, 128, 101, 133, 55, 131, 120, 49, 51, 82, 4, 63, 30, 136, 19, 97, 64, 16, 119, 70, 83, 92, 115, 102, 40, 135, 10, 60, 68, 109, 139, 122, 121, 7, 138, 80, 108, 67, 12, 145, 31, 77, 73, 126, 61, 13, 35, 15, 23, 27, 69, 87, 91, 129, 140, 2, 18, 105, 88, 41, 56, 39, 57, 71, 100, 38, 24, 20, 134, 22, 25, 123, 137, 99, 11, 130, 72, 116, 37, 59, 42, 29, 21, 36, 50, 26, 114, 78, 104, 6, 52, 34, 111, 28, 3, 33, 45, 113 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.14", "11 0.17", "12 0.1", "14 0.37", "16 0.31", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.27", "23 -0.15", "24 -0.15", "25 0.41", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.87", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "4 -0.62", "42 0.4", "5 -0.9", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.36", "6 -0.14", "62 0.15", "63 0.15", "64 0.15", "7 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 { 128, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "4 15 17 18 19 hydrophobe", "6 13 16 20 21 23 24 rings", "6 26 27 28 29 30 31 rings", "6 4 6 11 12 13 16 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 33, 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 6 } } }