PC-Compounds ::= { { id { id cid 2037119 }, 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 }, element { o, o, n, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 25, 32, 26, 33, 9, 10, 11, 9, 12, 13, 10, 13, 13, 20, 42, 20, 27, 20, 28, 34, 35, 36, 37, 14, 38, 39, 15, 40, 41, 16, 17, 18, 19, 21, 43, 22, 44, 23, 45, 24, 46, 25, 47, 25, 48, 26, 49, 26, 50, 29, 30, 29, 31, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 62497, 10, -4 }, { 17341, 10, -4 }, { 5837, 10, -4 }, { -4614, 10, -4 }, { -18981, 10, -4 }, { -26565, 10, -4 }, { -36572, 10, -4 }, { -45341, 10, -4 }, { 6506, 10, -4 }, { -8063, 10, -4 }, { 9355, 10, -4 }, { -2249, 10, -4 }, { -16686, 10, -4 }, { 23517, 10, -4 }, { 2972, 10, -4 }, { 26396, 10, -4 }, { 3354, 10, -3 }, { -5969, 10, -4 }, { 16666, 10, -4 }, { -3651, 10, -3 }, { 39535, 10, -4 }, { 4668, 10, -3 }, { -1128, 10, -4 }, { 21506, 10, -4 }, { 49676, 10, -4 }, { 12608, 10, -4 }, { -46346, 10, -4 }, { -54845, 10, -4 }, { -55847, 10, -4 }, { -46616, 10, -4 }, { -64668, 10, -4 }, { 64867, 10, -4 }, { 31498, 10, -4 }, { 16048, 10, -4 }, { 6902, 10, -4 }, { -9445, 10, -4 }, { -9535, 10, -4 }, { 2454, 10, -4 }, { 8672, 10, -4 }, { -1112, 10, -3 }, { 5094, 10, -4 }, { -2681, 10, -3 }, { 18582, 10, -4 }, { 3147, 10, -3 }, { -16669, 10, -4 }, { 23719, 10, -4 }, { 41162, 10, -4 }, { 54544, 10, -4 }, { -8104, 10, -4 }, { 32288, 10, -4 }, { -63587, 10, -4 }, { -3849, 10, -3 }, { -45434, 10, -4 }, { -56083, 10, -4 }, { -62597, 10, -4 }, { -74831, 10, -4 }, { -64155, 10, -4 }, { 75581, 10, -4 }, { 59603, 10, -4 }, { 62529, 10, -4 }, { 33485, 10, -4 }, { 35639, 10, -4 }, { 36417, 10, -4 } }, y { { 5024, 10, -4 }, { -43618, 10, -4 }, { 29388, 10, -4 }, { 9404, 10, -4 }, { 24393, 10, -4 }, { 3353, 10, -4 }, { 9793, 10, -4 }, { -8626, 10, -4 }, { 18889, 10, -4 }, { 3436, 10, -3 }, { 23974, 10, -4 }, { -2753, 10, -4 }, { 12923, 10, -4 }, { 18923, 10, -4 }, { -13646, 10, -4 }, { 6616, 10, -4 }, { 26626, 10, -4 }, { -22196, 10, -4 }, { -15016, 10, -4 }, { 1437, 10, -4 }, { 193, 10, -3 }, { 2194, 10, -3 }, { -32298, 10, -4 }, { -25118, 10, -4 }, { 9593, 10, -4 }, { -33759, 10, -4 }, { 7655, 10, -4 }, { -10198, 10, -4 }, { -2283, 10, -4 }, { 16731, 10, -4 }, { -21219, 10, -4 }, { -7678, 10, -4 }, { -44543, 10, -4 }, { 13557, 10, -4 }, { 24241, 10, -4 }, { 41245, 10, -4 }, { 40521, 10, -4 }, { 15996, 10, -4 }, { 31858, 10, -4 }, { -6094, 10, -4 }, { -772, 10, -4 }, { -3535, 10, -4 }, { 567, 10, -4 }, { 3634, 10, -3 }, { -2146, 10, -3 }, { -8429, 10, -4 }, { -7739, 10, -4 }, { 27966, 10, -4 }, { -39039, 10, -4 }, { -25708, 10, -4 }, { -3773, 10, -4 }, { 24056, 10, -4 }, { 10979, 10, -4 }, { 22213, 10, -4 }, { -26579, 10, -4 }, { -17198, 10, -4 }, { -28428, 10, -4 }, { -9745, 10, -4 }, { -15698, 10, -4 }, { -7537, 10, -4 }, { -5291, 10, -3 }, { -35562, 10, -4 }, { -46887, 10, -4 } }, z { { -6706, 10, -4 }, { -7998, 10, -4 }, { 6455, 10, -4 }, { 17998, 10, -4 }, { 6058, 10, -4 }, { 12139, 10, -4 }, { -8082, 10, -4 }, { 4747, 10, -4 }, { 16811, 10, -4 }, { 6503, 10, -4 }, { -6687, 10, -4 }, { 25609, 10, -4 }, { 11908, 10, -4 }, { -6689, 10, -4 }, { 16656, 10, -4 }, { -12445, 10, -4 }, { -944, 10, -4 }, { 10345, 10, -4 }, { 14801, 10, -4 }, { 2598, 10, -4 }, { -12454, 10, -4 }, { -955, 10, -4 }, { 2033, 10, -4 }, { 6488, 10, -4 }, { -671, 10, -3 }, { 104, 10, -4 }, { -17134, 10, -4 }, { -4699, 10, -4 }, { -15957, 10, -4 }, { -2897, 10, -3 }, { -2557, 10, -4 }, { -12756, 10, -4 }, { -9512, 10, -4 }, { 16583, 10, -4 }, { 26408, 10, -4 }, { -1924, 10, -4 }, { 15471, 10, -4 }, { -9724, 10, -4 }, { -14294, 10, -4 }, { 31104, 10, -4 }, { 3354, 10, -3 }, { 19553, 10, -4 }, { -16961, 10, -4 }, { 3457, 10, -4 }, { 11905, 10, -4 }, { 19784, 10, -4 }, { -17091, 10, -4 }, { 3507, 10, -4 }, { -2864, 10, -4 }, { 546, 10, -3 }, { -23388, 10, -4 }, { -28494, 10, -4 }, { -38208, 10, -4 }, { -29352, 10, -4 }, { 6764, 10, -4 }, { -1949, 10, -4 }, { -10778, 10, -4 }, { -1185, 10, -3 }, { -7468, 10, -4 }, { -23455, 10, -4 }, { -1629, 10, -3 }, { -14222, 10, -4 }, { -11, 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 "001F157F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1196032, 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 { 55853, 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 { "10483366 6 18411704313190895978", "11488393 25 18408328804389454203", "11513181 2 17983026557077965462", "12156800 1 16913092058418965438", "12645989 146 17548708379176474662", "12838863 1 18410289208189558354", "13383661 66 18410863182590162831", "13642711 20 18341613771314748695", "13911987 19 18192169284786572220", "14114207 22 17241030038904306154", "14400156 162 12893982205295967356", "15163728 17 16008747974773386577", "15324884 4 17247798877456455513", "15975801 100 17459729562387470021", "17492 54 18333450953987342266", "17909252 39 18341604889459205745", "20028762 73 18272656736322985150", "20775438 99 17397782875426046693", "21344244 181 18200038489384868782", "21344244 246 18411140229635672926", "22393880 68 18335691772034277853", "23559900 14 18196663011028246144", "26353 1 17902501593839611437", "3027735 51 18339372855175076840", "3117164 225 8790593806370317679", "3298306 158 18260541273119418305", "44802255 64 17242191234778196164", "46194498 28 18189037743322680407", "484989 97 18121228828932778563", "59755656 215 18040430031886273559", "6287921 2 17981328889633628890", "6669772 16 17913756482434795688" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6375, 10, -1 }, { 1273, 10, -2 }, { 49, 10, -1 }, { 203, 10, -2 }, { 551, 10, -2 }, { 396, 10, -2 }, { 1, 10, -2 }, { 5, 10, -1 }, { -903, 10, -2 }, { -351, 10, -2 }, { -35, 10, -2 }, { 124, 10, -2 }, { -42, 10, -2 }, { 93, 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 { 1364565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3517, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 150, 148, 68, 47, 167, 2, 141, 73, 142, 35, 75, 102, 181, 62, 111, 184, 55, 135, 197, 179, 14, 173, 153, 194, 178, 144, 171, 161, 54, 50, 113, 98, 190, 8, 196, 91, 45, 97, 183, 11, 22, 105, 162, 106, 76, 206, 149, 96, 152, 163, 61, 177, 205, 131, 56, 180, 109, 101, 89, 168, 201, 157, 158, 53, 176, 136, 58, 140, 121, 127, 99, 104, 49, 28, 185, 64, 169, 160, 72, 86, 33, 119, 202, 19, 124, 107, 87, 51, 200, 24, 130, 40, 52, 44, 132, 146, 29, 114, 189, 103, 69, 108, 34, 174, 48, 186, 172, 203, 39, 112, 117, 195, 26, 170, 159, 74, 151, 7, 115, 13, 15, 100, 188, 3, 123, 70, 83, 182, 95, 175, 122, 191, 134, 116, 63, 30, 5, 143, 60, 156, 37, 17, 84, 43, 31, 71, 154, 139, 82, 164, 16, 165, 92, 59, 81, 138, 110, 187, 80, 67, 147, 204, 199, 85, 133, 88, 137, 155, 9, 18, 166, 65, 126, 38, 129, 25, 128, 10, 32, 94, 125, 192, 21, 193, 36, 118, 93, 79, 66, 20, 77, 145, 23, 4, 27, 46, 78, 42, 12, 41, 90, 57, 198, 6, 120 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.52", "11 0.41", "12 0.51", "13 0.55", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.72", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.17", "28 0.17", "29 -0.15", "3 -0.81", "30 0.14", "31 0.14", "32 0.28", "33 0.28", "4 -0.79", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.7", "50 0.15", "51 0.15", "6 -0.55", "7 -0.62", "8 -0.62", "9 0.64" } }, { 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 { 88, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 6 donor", "1 7 acceptor", "4 4 5 6 13 cation", "4 6 7 8 20 cation", "6 14 16 17 21 22 25 rings", "6 15 18 19 23 24 26 rings", "6 3 4 5 9 10 13 rings", "6 7 8 20 27 28 29 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 3 } } }