PC-Compounds ::= { { id { id cid 68606892 }, 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 { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 9, 13, 14, 19, 26, 8, 14, 45, 19, 25, 29, 32, 60, 32, 35, 9, 10, 37, 11, 38, 12, 39, 40, 12, 41, 42, 43, 44, 15, 46, 47, 16, 17, 18, 19, 20, 21, 48, 22, 49, 23, 50, 24, 51, 24, 52, 25, 53, 54, 55, 27, 28, 30, 56, 31, 57, 30, 31, 58, 59, 33, 34, 61, 36, 62, 36, 63, 64 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 9, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 8, below 38, parity counterclockwise, 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 }, conformers { { x { { -24305, 10, -4 }, { -39096, 10, -4 }, { -14089, 10, -4 }, { -34883, 10, -4 }, { -13168, 10, -4 }, { 41229, 10, -4 }, { 48523, 10, -4 }, { -40478, 10, -4 }, { -33691, 10, -4 }, { -55401, 10, -4 }, { -45034, 10, -4 }, { -56373, 10, -4 }, { -11696, 10, -4 }, { -34666, 10, -4 }, { -2244, 10, -4 }, { -28792, 10, -4 }, { 5666, 10, -4 }, { -1368, 10, -4 }, { -18803, 10, -4 }, { -33291, 10, -4 }, { 14453, 10, -4 }, { 742, 10, -3 }, { -27739, 10, -4 }, { 15331, 10, -4 }, { -17796, 10, -4 }, { -408, 10, -4 }, { 5085, 10, -4 }, { 7928, 10, -4 }, { 27248, 10, -4 }, { 18913, 10, -4 }, { 21755, 10, -4 }, { 51441, 10, -4 }, { 63965, 10, -4 }, { 74151, 10, -4 }, { 58675, 10, -4 }, { 71538, 10, -4 }, { -39217, 10, -4 }, { -28859, 10, -4 }, { -59854, 10, -4 }, { -6092, 10, -3 }, { -47677, 10, -4 }, { -42392, 10, -4 }, { -66112, 10, -4 }, { -54742, 10, -4 }, { -31779, 10, -4 }, { -12724, 10, -4 }, { -7652, 10, -4 }, { 506, 10, -3 }, { -7495, 10, -4 }, { -41131, 10, -4 }, { 20611, 10, -4 }, { 8101, 10, -4 }, { -31094, 10, -4 }, { 22173, 10, -4 }, { -13142, 10, -4 }, { -1366, 10, -4 }, { 3896, 10, -4 }, { 23064, 10, -4 }, { 28045, 10, -4 }, { 44397, 10, -4 }, { 65928, 10, -4 }, { 84106, 10, -4 }, { 56119, 10, -4 }, { 79324, 10, -4 } }, y { { -28194, 10, -4 }, { 7072, 10, -4 }, { 16777, 10, -4 }, { 2704, 10, -4 }, { 3897, 10, -3 }, { 12724, 10, -4 }, { -1808, 10, -4 }, { -10586, 10, -4 }, { -1927, 10, -3 }, { -10417, 10, -4 }, { -27006, 10, -4 }, { -16923, 10, -4 }, { -21941, 10, -4 }, { 10522, 10, -4 }, { -31885, 10, -4 }, { 24086, 10, -4 }, { -3991, 10, -3 }, { -33102, 10, -4 }, { 26797, 10, -4 }, { 34539, 10, -4 }, { -49154, 10, -4 }, { -42345, 10, -4 }, { 47206, 10, -4 }, { -50372, 10, -4 }, { 48883, 10, -4 }, { 1577, 10, -3 }, { 13809, 10, -4 }, { 16718, 10, -4 }, { 13747, 10, -4 }, { 12798, 10, -4 }, { 15706, 10, -4 }, { 7989, 10, -4 }, { 13766, 10, -4 }, { 9195, 10, -4 }, { -5993, 10, -4 }, { -871, 10, -4 }, { -14946, 10, -4 }, { -13153, 10, -4 }, { -415, 10, -4 }, { -1653, 10, -3 }, { -3587, 10, -3 }, { -30437, 10, -4 }, { -21601, 10, -4 }, { -9435, 10, -4 }, { 6671, 10, -4 }, { -13316, 10, -4 }, { -18299, 10, -4 }, { -39066, 10, -4 }, { -26916, 10, -4 }, { 33021, 10, -4 }, { -55406, 10, -4 }, { -43295, 10, -4 }, { 55506, 10, -4 }, { -57569, 10, -4 }, { 58565, 10, -4 }, { 13055, 10, -4 }, { 18067, 10, -4 }, { 11258, 10, -4 }, { 16554, 10, -4 }, { 14395, 10, -4 }, { 21626, 10, -4 }, { 1347, 10, -3 }, { -13856, 10, -4 }, { -4589, 10, -4 } }, z { { -5526, 10, -4 }, { 22014, 10, -4 }, { -7698, 10, -4 }, { -37, 10, -3 }, { -1306, 10, -4 }, { -1382, 10, -3 }, { 3493, 10, -4 }, { -584, 10, -4 }, { -11271, 10, -4 }, { -419, 10, -3 }, { -17837, 10, -4 }, { -17939, 10, -4 }, { -3437, 10, -4 }, { 1109, 10, -3 }, { 2643, 10, -4 }, { 9595, 10, -4 }, { -5576, 10, -4 }, { 1651, 10, -3 }, { 385, 10, -4 }, { 17586, 10, -4 }, { 72, 10, -4 }, { 2216, 10, -3 }, { 1614, 10, -3 }, { 13939, 10, -4 }, { 6637, 10, -4 }, { -9223, 10, -4 }, { -21895, 10, -4 }, { 1922, 10, -4 }, { -12275, 10, -4 }, { -2342, 10, -3 }, { 395, 10, -4 }, { -5356, 10, -4 }, { -668, 10, -3 }, { 1607, 10, -4 }, { 11379, 10, -4 }, { 10836, 10, -4 }, { 9405, 10, -4 }, { -19023, 10, -4 }, { -4124, 10, -4 }, { 3059, 10, -4 }, { -11941, 10, -4 }, { -27887, 10, -4 }, { -19636, 10, -4 }, { -2578, 10, -3 }, { -9187, 10, -4 }, { 3245, 10, -4 }, { -12964, 10, -4 }, { -16394, 10, -4 }, { 23016, 10, -4 }, { 24954, 10, -4 }, { -6328, 10, -4 }, { 32957, 10, -4 }, { 22252, 10, -4 }, { 18337, 10, -4 }, { 5117, 10, -4 }, { -30605, 10, -4 }, { 11923, 10, -4 }, { -33348, 10, -4 }, { 9216, 10, -4 }, { -23335, 10, -4 }, { -139, 10, -2 }, { 877, 10, -4 }, { 18405, 10, -4 }, { 17398, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0416DBAC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1209078, 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 { 66023, 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 { "10677394 325 18054203481690357237", "11513181 2 18200033915313881446", "12788726 201 18340215205720160852", "14020679 6 18202845448851687624", "14026016 164 18336828688352451186", "14028597 1 18409443691889061207", "14068700 675 18341042033868879925", "14394314 77 18412546526898978073", "14705955 166 18130775794566633224", "14725015 67 18050851315122823511", "14784336 7 18123739009794735055", "15351339 4 18261657273090409027", "15406563 185 18201722907835727202", "15439362 3 17465353358522353253", "15927050 60 18125164835899295086", "16112460 7 18334292068336686042", "16120349 306 18336830788528116890", "17627616 140 18335419006887356807", "20775438 99 16471184217627524959", "21133410 38 18341898437589556779", "24893992 56 18268146643317427991", "3383291 50 18192432085477913242", "50080093 196 18116427051211316370", "9896288 288 18269007405100387065", "9982175 49 18041290915331908076" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70333, 10, -2 }, { 1363, 10, -2 }, { 749, 10, -2 }, { 2, 10, 0 }, { 2168, 10, -2 }, { 356, 10, -2 }, { 3, 10, -2 }, { -239, 10, -2 }, { 4, 10, -1 }, { -463, 10, -2 }, { -36, 10, -1 }, { -84, 10, -2 }, { 13, 10, -2 }, { -462, 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 { 1530859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3798, 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, 61, 95, 65, 32, 109, 41, 119, 31, 90, 57, 92, 70, 64, 96, 55, 69, 76, 23, 80, 8, 67, 78, 107, 14, 33, 103, 113, 108, 122, 35, 3, 93, 11, 102, 50, 112, 111, 53, 74, 72, 100, 22, 43, 2, 79, 110, 18, 115, 52, 40, 26, 51, 87, 106, 49, 20, 116, 19, 36, 39, 46, 47, 34, 16, 77, 81, 29, 66, 97, 88, 98, 124, 86, 62, 42, 117, 104, 59, 75, 101, 48, 21, 114, 125, 85, 17, 12, 4, 127, 56, 13, 27, 123, 126, 9, 73, 6, 63, 118, 99, 82, 68, 37, 45, 60, 71, 7, 44, 10, 120, 38, 89, 28, 91, 58, 84, 24, 121, 25, 54, 15, 105, 83, 30, 5, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.56", "13 0.42", "14 0.54", "15 -0.14", "16 0.09", "17 -0.15", "18 -0.15", "19 0.39", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.08", "27 -0.15", "28 -0.15", "29 0.1", "3 -0.17", "30 -0.15", "31 -0.15", "32 0.41", "33 -0.15", "34 -0.15", "35 0.16", "36 -0.15", "4 -0.73", "45 0.37", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.6", "60 0.4", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.62", "8 0.3", "9 0.28" } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "5 8 9 10 11 12 rings", "6 15 17 18 21 22 24 rings", "6 26 27 28 29 30 31 rings", "6 5 16 19 20 23 25 rings", "6 7 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }