PC-Compounds ::= { { id { id cid 10717058 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 25, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 5, 6, 7, 8, 18, 19, 16, 35, 17, 36, 20, 26, 42, 27, 47, 28, 48, 18, 21, 22, 22, 23, 21, 25, 24, 25, 24, 43, 44, 17, 18, 29, 19, 30, 31, 20, 32, 33, 34, 23, 37, 24, 38, 27, 39, 40, 28, 41, 45, 46 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 3, top 18, bottom 17, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 16, bottom 19, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 11, bottom 16, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 20, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 9, top 26, bottom 28, below 41, parity clockwise, 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 }, conformers { { x { { 45023, 10, -4 }, { 269, 10, -3 }, { -12803, 10, -4 }, { 8071, 10, -4 }, { 30847, 10, -4 }, { 42317, 10, -4 }, { 54374, 10, -4 }, { 50952, 10, -4 }, { 3653, 10, -3 }, { 11046, 10, -4 }, { -18281, 10, -4 }, { -22093, 10, -4 }, { -40367, 10, -4 }, { -5596, 10, -3 }, { -49506, 10, -4 }, { -10766, 10, -4 }, { 3254, 10, -4 }, { -11, 10, -1 }, { 11308, 10, -4 }, { 24244, 10, -4 }, { -31434, 10, -4 }, { -13109, 10, -4 }, { -33592, 10, -4 }, { -46421, 10, -4 }, { -52392, 10, -4 }, { 33502, 10, -4 }, { 26593, 10, -4 }, { 16972, 10, -4 }, { -18451, 10, -4 }, { 3381, 10, -4 }, { -15571, 10, -4 }, { 13528, 10, -4 }, { 22152, 10, -4 }, { 30768, 10, -4 }, { -21765, 10, -4 }, { 17183, 10, -4 }, { -2804, 10, -4 }, { -60276, 10, -4 }, { 39504, 10, -4 }, { 26052, 10, -4 }, { 21484, 10, -4 }, { 58589, 10, -4 }, { -58901, 10, -4 }, { -42406, 10, -4 }, { 8982, 10, -4 }, { 22112, 10, -4 }, { 41269, 10, -4 }, { 18252, 10, -4 } }, y { { 4669, 10, -4 }, { 14209, 10, -4 }, { 40353, 10, -4 }, { 36762, 10, -4 }, { 12488, 10, -4 }, { -9084, 10, -4 }, { 13128, 10, -4 }, { 2791, 10, -4 }, { -3341, 10, -3 }, { -44041, 10, -4 }, { 4942, 10, -4 }, { -15877, 10, -4 }, { 10572, 10, -4 }, { -7981, 10, -4 }, { -28762, 10, -4 }, { 27091, 10, -4 }, { 2536, 10, -3 }, { 17331, 10, -4 }, { 22319, 10, -4 }, { 14878, 10, -4 }, { 2363, 10, -4 }, { -6327, 10, -4 }, { -10582, 10, -4 }, { -15724, 10, -4 }, { 4501, 10, -4 }, { -18633, 10, -4 }, { -26493, 10, -4 }, { -36845, 10, -4 }, { 25214, 10, -4 }, { 16796, 10, -4 }, { 21717, 10, -4 }, { 31461, 10, -4 }, { 5256, 10, -4 }, { 20753, 10, -4 }, { 4072, 10, -3 }, { 34898, 10, -4 }, { -7038, 10, -4 }, { 10417, 10, -4 }, { -25249, 10, -4 }, { -13632, 10, -4 }, { -19802, 10, -4 }, { 21384, 10, -4 }, { -32272, 10, -4 }, { -3456, 10, -3 }, { -3209, 10, -3 }, { -44094, 10, -4 }, { -39413, 10, -4 }, { -48152, 10, -4 } }, z { { -8843, 10, -4 }, { -726, 10, -3 }, { 3024, 10, -4 }, { 20187, 10, -4 }, { -8627, 10, -4 }, { -728, 10, -4 }, { 1306, 10, -4 }, { -22514, 10, -4 }, { 12304, 10, -4 }, { 9786, 10, -4 }, { -1113, 10, -4 }, { 5947, 10, -4 }, { -9525, 10, -4 }, { -6652, 10, -4 }, { 3308, 10, -4 }, { 7871, 10, -4 }, { 13404, 10, -4 }, { -3905, 10, -4 }, { 891, 10, -4 }, { 368, 10, -3 }, { -3802, 10, -4 }, { 4734, 10, -4 }, { 652, 10, -4 }, { -941, 10, -4 }, { -10533, 10, -4 }, { -638, 10, -3 }, { 4704, 10, -4 }, { -975, 10, -4 }, { 15438, 10, -4 }, { 20259, 10, -4 }, { -1285, 10, -3 }, { -4766, 10, -4 }, { 8443, 10, -4 }, { 10207, 10, -4 }, { -737, 10, -4 }, { 23016, 10, -4 }, { 794, 10, -3 }, { -15063, 10, -4 }, { -12717, 10, -4 }, { -12663, 10, -4 }, { 11702, 10, -4 }, { -1903, 10, -4 }, { 204, 10, -3 }, { 7571, 10, -4 }, { -674, 10, -3 }, { -7374, 10, -4 }, { 6295, 10, -4 }, { 14861, 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 "00A3878200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 433113, 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 { 97063, 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 { "10316853 100 18120375620715502443", "114674 6 18198054983488311984", "12788726 201 18199189490277396369", "13402501 40 18336828709690501410", "13631057 29 18342182137934021356", "14251757 17 17968927570855787149", "14866123 147 18125723375343809721", "14931854 50 18336554841354015342", "17909252 39 17701839717297323430", "21285901 2 17822000982950191789", "23559900 14 18335975394029964525", "2871803 45 18412832382694513692", "3004659 81 18113894927898981162", "3298306 158 18336825402560564695", "345986 75 17988924431658594089", "463206 1 18268429207965527031", "5265222 85 17972888243757551724", "5309563 4 18341334491345796647", "5486654 2 18267308815040201052", "57527295 17 18198881683595173229", "59755656 215 18335696179060704551", "6443956 14 18410574028259574621" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50235, 10, -2 }, { 1118, 10, -2 }, { 507, 10, -2 }, { 124, 10, -2 }, { 271, 10, -2 }, { 175, 10, -2 }, { -5, 10, -2 }, { 492, 10, -2 }, { -425, 10, -2 }, { -212, 10, -2 }, { 253, 10, -2 }, { -9, 10, -1 }, { -46, 10, -2 }, { -29, 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 { 1045019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2879, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 16, 24, 169, 175, 65, 77, 142, 204, 43, 201, 96, 157, 88, 121, 54, 63, 119, 32, 23, 116, 68, 12, 185, 188, 191, 36, 20, 48, 114, 145, 84, 19, 134, 76, 111, 98, 38, 206, 57, 163, 179, 197, 147, 217, 184, 103, 100, 136, 161, 187, 192, 51, 40, 49, 195, 165, 104, 28, 83, 71, 18, 117, 80, 44, 198, 208, 113, 102, 60, 108, 139, 86, 92, 79, 69, 94, 7, 141, 128, 97, 99, 82, 159, 154, 207, 41, 75, 50, 196, 199, 138, 186, 30, 215, 101, 164, 59, 149, 81, 58, 170, 78, 53, 174, 89, 107, 74, 5, 193, 214, 127, 85, 222, 181, 133, 220, 151, 177, 11, 95, 45, 166, 156, 205, 15, 17, 130, 202, 67, 143, 122, 47, 118, 140, 13, 216, 64, 137, 66, 212, 2, 105, 90, 124, 21, 91, 109, 155, 35, 112, 173, 22, 4, 132, 8, 162, 158, 178, 70, 106, 189, 73, 31, 209, 146, 172, 110, 219, 55, 6, 52, 125, 87, 123, 126, 148, 115, 180, 153, 14, 200, 131, 144, 56, 210, 211, 10, 135, 27, 33, 176, 9, 61, 183, 168, 42, 62, 34, 152, 29, 150, 182, 3, 129, 194, 167, 120, 190, 39, 221, 203, 37, 93, 218, 171, 26, 160, 25, 213, 223, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.51", "10 -0.68", "11 0.05", "12 -0.57", "13 -0.57", "14 -0.62", "15 -0.9", "16 0.28", "17 0.28", "18 0.54", "19 0.28", "2 -0.56", "20 0.28", "21 0.11", "22 0.04", "23 0.23", "24 0.41", "25 0.47", "26 0.28", "27 0.28", "28 0.28", "3 -0.68", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "4 -0.68", "42 0.5", "43 0.4", "44 0.4", "47 0.4", "48 0.4", "5 -0.55", "6 -0.55", "7 -0.77", "8 -0.7", "9 -0.68" } }, { 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 { 9, 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 { "19", "1 10 acceptor", "1 10 donor", "1 15 cation", "1 15 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 donor", "3 11 12 22 cation", "3 11 13 21 cation", "3 13 14 25 cation", "5 11 12 21 22 23 rings", "5 2 16 17 18 19 rings", "6 13 14 21 23 24 25 rings" } } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }