PC-Compounds ::= { { id { id cid 54657222 }, 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 }, element { cl, 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, 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, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 29, 11, 14, 15, 21, 17, 20, 28, 10, 17, 18, 20, 26, 52, 24, 28, 56, 11, 12, 36, 15, 37, 13, 38, 39, 14, 40, 41, 16, 42, 43, 44, 20, 45, 46, 19, 47, 48, 49, 21, 22, 23, 24, 50, 25, 51, 25, 53, 27, 54, 55, 29, 30, 31, 32, 33, 57, 35, 58, 59, 34, 60, 34, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, double, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 16, bottom 13, below 42, 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, 65 }, conformers { { x { { 16465, 10, -4 }, { 30386, 10, -4 }, { -408, 10, -4 }, { -16096, 10, -4 }, { 42794, 10, -4 }, { -5124, 10, -3 }, { 5134, 10, -4 }, { 39613, 10, -4 }, { -44413, 10, -4 }, { 13481, 10, -4 }, { 20628, 10, -4 }, { 23394, 10, -4 }, { 33226, 10, -4 }, { 40141, 10, -4 }, { 11199, 10, -4 }, { 50225, 10, -4 }, { -8802, 10, -4 }, { 11708, 10, -4 }, { -15353, 10, -4 }, { 43897, 10, -4 }, { -11055, 10, -4 }, { -26539, 10, -4 }, { -17973, 10, -4 }, { -33287, 10, -4 }, { -2903, 10, -3 }, { 33196, 10, -4 }, { 18322, 10, -4 }, { -52509, 10, -4 }, { 10036, 10, -4 }, { 12831, 10, -4 }, { -63634, 10, -4 }, { -3743, 10, -4 }, { -949, 10, -4 }, { -9236, 10, -4 }, { -7241, 10, -3 }, { 6879, 10, -4 }, { 25691, 10, -4 }, { 17892, 10, -4 }, { 29245, 10, -4 }, { 27517, 10, -4 }, { 40526, 10, -4 }, { 45326, 10, -4 }, { 8714, 10, -4 }, { 16611, 10, -4 }, { 55001, 10, -4 }, { 58213, 10, -4 }, { 21026, 10, -4 }, { 5321, 10, -4 }, { 13717, 10, -4 }, { -29967, 10, -4 }, { -14835, 10, -4 }, { 40681, 10, -4 }, { -3383, 10, -3 }, { 35729, 10, -4 }, { 37582, 10, -4 }, { -46903, 10, -4 }, { 19138, 10, -4 }, { -6976, 10, -3 }, { -59092, 10, -4 }, { -10334, 10, -4 }, { -5227, 10, -4 }, { -19969, 10, -4 }, { -77222, 10, -4 }, { -80244, 10, -4 }, { -66533, 10, -4 } }, y { { 2513, 10, -3 }, { -8107, 10, -4 }, { -2054, 10, -3 }, { -44536, 10, -4 }, { 17632, 10, -4 }, { 17153, 10, -4 }, { -34749, 10, -4 }, { 2046, 10, -3 }, { -1622, 10, -4 }, { -22465, 10, -4 }, { -1844, 10, -3 }, { -23971, 10, -4 }, { -12392, 10, -4 }, { -11057, 10, -4 }, { -12567, 10, -4 }, { 346, 10, -4 }, { -34717, 10, -4 }, { -47775, 10, -4 }, { -22249, 10, -4 }, { 13632, 10, -4 }, { -1559, 10, -3 }, { -17674, 10, -4 }, { -4364, 10, -4 }, { -6308, 10, -4 }, { 317, 10, -4 }, { 33395, 10, -4 }, { 32221, 10, -4 }, { 9456, 10, -4 }, { 28541, 10, -4 }, { 34915, 10, -4 }, { 11046, 10, -4 }, { 27557, 10, -4 }, { 33931, 10, -4 }, { 30253, 10, -4 }, { 23138, 10, -4 }, { -14169, 10, -4 }, { -27189, 10, -4 }, { -24747, 10, -4 }, { -3319, 10, -3 }, { -3369, 10, -4 }, { -14089, 10, -4 }, { -20343, 10, -4 }, { -2178, 10, -4 }, { -11925, 10, -4 }, { 1216, 10, -4 }, { -1658, 10, -4 }, { -47578, 10, -4 }, { -55652, 10, -4 }, { -5011, 10, -3 }, { -22935, 10, -4 }, { 714, 10, -4 }, { 16164, 10, -4 }, { 9087, 10, -4 }, { 38881, 10, -4 }, { 39104, 10, -4 }, { -6996, 10, -4 }, { 37777, 10, -4 }, { 196, 10, -3 }, { 11956, 10, -4 }, { 24881, 10, -4 }, { 3603, 10, -3 }, { 29525, 10, -4 }, { 22403, 10, -4 }, { 23926, 10, -4 }, { 32376, 10, -4 } }, z { { -27439, 10, -4 }, { -5839, 10, -4 }, { -20783, 10, -4 }, { 3504, 10, -4 }, { 19429, 10, -4 }, { -51, 10, -2 }, { 3693, 10, -4 }, { -3418, 10, -4 }, { 7341, 10, -4 }, { 5292, 10, -4 }, { -7878, 10, -4 }, { 17016, 10, -4 }, { 17609, 10, -4 }, { 4102, 10, -4 }, { -18526, 10, -4 }, { 4226, 10, -4 }, { 2099, 10, -4 }, { 4476, 10, -4 }, { -2192, 10, -4 }, { 787, 10, -3 }, { -13699, 10, -4 }, { 4813, 10, -4 }, { -18294, 10, -4 }, { 341, 10, -4 }, { -11191, 10, -4 }, { -2856, 10, -4 }, { -1189, 10, -4 }, { 4365, 10, -4 }, { -11788, 10, -4 }, { 11346, 10, -4 }, { 14622, 10, -4 }, { -9853, 10, -4 }, { 13283, 10, -4 }, { 2683, 10, -4 }, { 11935, 10, -4 }, { 8129, 10, -4 }, { -1214, 10, -3 }, { 2647, 10, -3 }, { 16062, 10, -4 }, { 20084, 10, -4 }, { 25599, 10, -4 }, { 1405, 10, -4 }, { -15993, 10, -4 }, { -28049, 10, -4 }, { -5612, 10, -4 }, { 11463, 10, -4 }, { -1232, 10, -4 }, { 372, 10, -4 }, { 14969, 10, -4 }, { 13693, 10, -4 }, { -27372, 10, -4 }, { -12561, 10, -4 }, { -15297, 10, -4 }, { -11993, 10, -4 }, { 542, 10, -3 }, { 1562, 10, -3 }, { 19721, 10, -4 }, { 14509, 10, -4 }, { 24554, 10, -4 }, { -18062, 10, -4 }, { 23042, 10, -4 }, { 4182, 10, -4 }, { 2126, 10, -4 }, { 19534, 10, -4 }, { 12106, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034200C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1056408, 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 { 55823, 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 { "10006869 2 17981601568485571055", "10190108 129 18189901924923123354", "1100329 8 18410291453955690046", "12156800 1 16891527186660631532", "12422481 6 18408884014695866709", "12633257 1 18043229435745917458", "12677640 9 18195806486963659763", "12925494 130 18339922718805752617", "13122387 1 17042307352120400864", "13140716 1 18337391650858595279", "14020679 6 17821734961482174595", "15219462 58 14059211719919167629", "15264996 154 18191046537791711791", "15297060 5 18202285844439841546", "17974551 9 17983005949492478416", "20764821 26 18263623182463015828", "21585483 110 18337379440958110781", "35225 105 17109325896899679540", "392239 28 18338508643145729387", "394071 54 18200322000946113841", "445580 8 18272083916023040272", "463206 1 18338795736093040728", "5081480 168 17484566418042500526", "5109719 28 18269572593706968905", "56638632 10 18341880927350730285" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67786, 10, -2 }, { 1058, 10, -2 }, { 622, 10, -2 }, { 189, 10, -2 }, { 1641, 10, -2 }, { 187, 10, -2 }, { -66, 10, -2 }, { -682, 10, -2 }, { 572, 10, -2 }, { -227, 10, -2 }, { 72, 10, -2 }, { -51, 10, -2 }, { -57, 10, -2 }, { -128, 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 { 143582, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3753, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 244, 108, 151, 255, 126, 59, 78, 5, 73, 169, 42, 149, 170, 212, 66, 55, 238, 150, 81, 15, 69, 190, 156, 249, 102, 227, 174, 250, 121, 210, 111, 242, 164, 160, 93, 106, 101, 72, 254, 113, 142, 229, 215, 84, 233, 205, 87, 39, 61, 193, 178, 120, 105, 70, 155, 177, 159, 253, 52, 45, 226, 129, 211, 32, 144, 217, 143, 152, 225, 167, 79, 252, 8, 22, 248, 161, 194, 114, 139, 97, 48, 163, 54, 259, 62, 257, 234, 46, 135, 117, 71, 228, 43, 236, 231, 67, 146, 196, 191, 90, 41, 77, 75, 136, 179, 86, 195, 127, 157, 208, 172, 132, 107, 158, 68, 137, 175, 187, 12, 26, 133, 202, 198, 200, 258, 223, 49, 218, 168, 2, 237, 95, 199, 34, 214, 246, 182, 128, 125, 154, 147, 140, 110, 11, 123, 230, 173, 213, 206, 207, 92, 247, 145, 88, 29, 221, 96, 65, 94, 165, 222, 10, 192, 162, 63, 116, 220, 203, 239, 37, 47, 251, 16, 131, 219, 183, 171, 57, 216, 243, 180, 197, 166, 153, 85, 36, 241, 76, 20, 124, 30, 148, 14, 50, 58, 17, 181, 186, 35, 38, 18, 13, 60, 240, 91, 64, 56, 224, 27, 82, 115, 80, 53, 31, 134, 74, 23, 188, 21, 119, 138, 103, 184, 232, 24, 189, 204, 100, 245, 25, 118, 130, 7, 185, 3, 83, 122, 6, 19, 209, 40, 89, 104, 44, 235, 256, 112, 98, 176, 28, 33, 201, 51, 109, 9, 4, 99, 141 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 0.3", "11 0.28", "14 0.28", "15 0.28", "16 0.06", "17 0.54", "18 0.3", "19 0.09", "2 -0.56", "20 0.57", "21 0.08", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 0.44", "27 -0.14", "28 0.57", "29 0.18", "3 -0.36", "30 -0.15", "31 0.06", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.57", "5 -0.57", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "56 0.37", "57 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "7 -0.66", "8 -0.73", "9 -0.55" } }, { 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 { 94, 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 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 19 21 22 23 24 25 rings", "6 2 10 11 12 13 14 rings", "6 27 29 30 32 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }