PC-Compounds ::= { { id { id cid 8582 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, 8, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 23 }, aid2 { 5, 6, 7, 9, 15, 17, 14, 30, 16, 31, 18, 35, 36, 22, 15, 19, 20, 20, 21, 19, 23, 33, 22, 23, 15, 16, 24, 25, 17, 26, 18, 27, 28, 29, 21, 32, 22, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 16, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 10, bottom 14, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 14, bottom 17, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 18, below 27, 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 }, conformers { { x { { 44788, 10, -4 }, { 10282, 10, -4 }, { -7177, 10, -4 }, { 12863, 10, -4 }, { 35143, 10, -4 }, { 36327, 10, -4 }, { 56495, 10, -4 }, { -45991, 10, -4 }, { 49555, 10, -4 }, { -10762, 10, -4 }, { -17311, 10, -4 }, { -32921, 10, -4 }, { -51054, 10, -4 }, { 2412, 10, -4 }, { -1851, 10, -4 }, { 15516, 10, -4 }, { 21462, 10, -4 }, { 30208, 10, -4 }, { -24293, 10, -4 }, { -6968, 10, -4 }, { -28197, 10, -4 }, { -42301, 10, -4 }, { -46226, 10, -4 }, { 4095, 10, -4 }, { -6955, 10, -4 }, { 21873, 10, -4 }, { 27061, 10, -4 }, { 24419, 10, -4 }, { 38591, 10, -4 }, { -8239, 10, -4 }, { 21431, 10, -4 }, { 3407, 10, -4 }, { -30175, 10, -4 }, { -53029, 10, -4 }, { 3989, 10, -3 }, { 64216, 10, -4 } }, y { { 16384, 10, -4 }, { -754, 10, -3 }, { -29072, 10, -4 }, { -37233, 10, -4 }, { 4713, 10, -4 }, { 22672, 10, -4 }, { 8069, 10, -4 }, { 27005, 10, -4 }, { 26268, 10, -4 }, { -833, 10, -4 }, { 20129, 10, -4 }, { -10559, 10, -4 }, { 4963, 10, -4 }, { -19503, 10, -4 }, { -12155, 10, -4 }, { -25719, 10, -4 }, { -14822, 10, -4 }, { -5024, 10, -4 }, { -651, 10, -4 }, { 12056, 10, -4 }, { 12128, 10, -4 }, { 15609, 10, -4 }, { -6885, 10, -4 }, { -12533, 10, -4 }, { -1874, 10, -3 }, { -28832, 10, -4 }, { -18942, 10, -4 }, { 56, 10, -4 }, { -10304, 10, -4 }, { -35487, 10, -4 }, { -40687, 10, -4 }, { 14974, 10, -4 }, { -20096, 10, -4 }, { -15297, 10, -4 }, { 30511, 10, -4 }, { 12931, 10, -4 } }, z { { 586, 10, -4 }, { 10574, 10, -4 }, { -12308, 10, -4 }, { 4134, 10, -4 }, { 6323, 10, -4 }, { -11678, 10, -4 }, { -685, 10, -3 }, { -3864, 10, -4 }, { 10824, 10, -4 }, { 1904, 10, -4 }, { -2815, 10, -4 }, { 456, 10, -3 }, { 1316, 10, -4 }, { -8289, 10, -4 }, { 4329, 10, -4 }, { -3878, 10, -4 }, { 4988, 10, -4 }, { -2709, 10, -4 }, { 211, 10, -3 }, { -1144, 10, -4 }, { -768, 10, -4 }, { -1305, 10, -4 }, { 3961, 10, -4 }, { -16579, 10, -4 }, { 11461, 10, -4 }, { -12216, 10, -4 }, { 1346, 10, -3 }, { -10484, 10, -4 }, { -7357, 10, -4 }, { -5078, 10, -4 }, { 7172, 10, -4 }, { -2062, 10, -4 }, { 6674, 10, -4 }, { 6025, 10, -4 }, { -16375, 10, -4 }, { -10452, 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 "0000218600000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 219678, 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 { 81403, 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 { "10090160 65 18261106400431620871", "10498660 4 18412265017013772824", "10871710 139 18124591135437490823", "11578080 2 16516790465055350271", "11796584 16 11023831643201383037", "12173636 292 18267580389721304910", "12403259 118 18335687317683271416", "12788726 201 17248940174478208058", "13583140 156 17242708932328919794", "14123255 52 18412542141467784652", "14341114 328 17240481442225205032", "14528608 73 18413386527521846973", "1454969 45 18340486794114958343", "14787075 74 18271523199552787667", "14790565 3 18340209682118372505", "15196674 1 18408604734072280793", "15961568 22 18041000609259248701", "1813 80 13470687023278291354", "19591789 44 18123470741889490577", "21524375 3 18412548725816517610", "22113638 7 18263081187966996012", "22620623 9 16915653902889034822", "23227448 37 18127126596661398916", "23559900 14 18050562950459329395", "245318 6 17387996393226871796", "2838139 119 18412819209919131372", "350125 39 18336827494736801142", "43658 37 18413668019942086296", "474 4 18113341920510032980", "5104073 3 18189058603667588281", "67856867 119 18263637385994022274", "7808743 9 18194959875969085848", "9709674 26 17980763740905319687", "9981440 41 18333733545666489538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4103, 10, -1 }, { 1064, 10, -2 }, { 349, 10, -2 }, { 89, 10, -2 }, { 159, 10, -2 }, { 133, 10, -2 }, { 5, 10, -2 }, { -897, 10, -2 }, { -26, 10, -2 }, { 177, 10, -2 }, { 42, 10, -2 }, { 5, 10, -1 }, { 7, 10, -2 }, { 37, 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 { 870535, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2315, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 14, 43, 52, 34, 16, 39, 26, 20, 17, 22, 19, 44, 15, 3, 49, 45, 11, 9, 24, 32, 51, 23, 2, 28, 36, 46, 40, 8, 7, 27, 30, 41, 33, 1, 35, 37, 38, 21, 6, 48, 47, 50, 29, 13, 12, 25, 42, 18, 31, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.51", "10 0.05", "11 -0.57", "12 -0.53", "13 -0.66", "14 0.28", "15 0.54", "16 0.28", "17 0.28", "18 0.28", "19 -0.07", "2 -0.56", "20 0.04", "21 0.14", "22 0.87", "23 0.44", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.06", "35 0.5", "36 0.5", "4 -0.68", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.57", "9 -0.7" } }, { 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 { 5, 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 { "16", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 20 cation", "4 1 6 7 9 anion", "5 10 11 19 20 21 rings", "5 2 14 15 16 17 rings", "6 12 13 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }