PC-Compounds ::= { { id { id cid 46679402 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 15, 17, 18, 19, 19, 19, 20, 20, 21, 21, 23 }, aid2 { 12, 13, 16, 19, 18, 23, 16, 17, 22, 24, 13, 17, 29, 22, 24, 35, 24, 36, 37, 12, 14, 15, 16, 14, 25, 26, 27, 28, 18, 20, 22, 30, 31, 21, 32, 23, 33, 34 }, order { single, single, single, single, single, single, double, double, double, 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, double, 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 }, conformers { { x { { -10802, 10, -4 }, { 26551, 10, -4 }, { -59761, 10, -4 }, { 17472, 10, -4 }, { -43204, 10, -4 }, { 46849, 10, -4 }, { 74817, 10, -4 }, { -34105, 10, -4 }, { 62736, 10, -4 }, { 85661, 10, -4 }, { 414, 10, -4 }, { 3246, 10, -4 }, { -20725, 10, -4 }, { -13473, 10, -4 }, { 1052, 10, -3 }, { 16312, 10, -4 }, { -44519, 10, -4 }, { -5825, 10, -3 }, { 39524, 10, -4 }, { -70412, 10, -4 }, { -80012, 10, -4 }, { 4982, 10, -3 }, { -73032, 10, -4 }, { 74376, 10, -4 }, { -17799, 10, -4 }, { 5734, 10, -4 }, { 17046, 10, -4 }, { 16666, 10, -4 }, { -36798, 10, -4 }, { 40072, 10, -4 }, { 41928, 10, -4 }, { -72192, 10, -4 }, { -90683, 10, -4 }, { -75887, 10, -4 }, { 63878, 10, -4 }, { 949, 10, -2 }, { 85086, 10, -4 } }, y { { 14311, 10, -4 }, { 3959, 10, -4 }, { 10615, 10, -4 }, { 24079, 10, -4 }, { -19383, 10, -4 }, { -12357, 10, -4 }, { -14433, 10, -4 }, { 2079, 10, -4 }, { 4434, 10, -4 }, { 5294, 10, -4 }, { -8005, 10, -4 }, { 5294, 10, -4 }, { 415, 10, -4 }, { -10834, 10, -4 }, { -18283, 10, -4 }, { 12329, 10, -4 }, { -753, 10, -3 }, { -256, 10, -3 }, { 9527, 10, -4 }, { -8985, 10, -4 }, { 877, 10, -4 }, { -834, 10, -4 }, { 12625, 10, -4 }, { -2634, 10, -4 }, { -20672, 10, -4 }, { -27528, 10, -4 }, { -14857, 10, -4 }, { -20789, 10, -4 }, { 116, 10, -2 }, { 17849, 10, -4 }, { 13105, 10, -4 }, { -1946, 10, -3 }, { -414, 10, -4 }, { 2274, 10, -3 }, { 14173, 10, -4 }, { 1594, 10, -4 }, { 15012, 10, -4 } }, z { { 766, 10, -4 }, { 168, 10, -3 }, { -5282, 10, -4 }, { 8222, 10, -4 }, { 3323, 10, -4 }, { -5189, 10, -4 }, { -8522, 10, -4 }, { -224, 10, -4 }, { -1919, 10, -4 }, { -3916, 10, -4 }, { 6779, 10, -4 }, { 4581, 10, -4 }, { 2049, 10, -4 }, { 5311, 10, -4 }, { 10267, 10, -4 }, { 5103, 10, -4 }, { 464, 10, -4 }, { -2316, 10, -4 }, { 181, 10, -3 }, { -2515, 10, -4 }, { -5817, 10, -4 }, { -2168, 10, -4 }, { -7398, 10, -4 }, { -5089, 10, -4 }, { 66, 10, -2 }, { 13682, 10, -4 }, { 18364, 10, -4 }, { 1561, 10, -4 }, { -2592, 10, -4 }, { -5305, 10, -4 }, { 1189, 10, -3 }, { -541, 10, -4 }, { -6908, 10, -4 }, { -9891, 10, -4 }, { 764, 10, -4 }, { -5884, 10, -4 }, { -1067, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C8456A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 38442, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50802, 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 { "10 15 9295287239905522404", "10066227 49 18130793296358196526", "106641 1 9799687104004721237", "10670039 82 18261106345251544349", "11315181 36 18060142055164303905", "11408170 108 16271379517065095622", "11638347 137 12535354489353253028", "11724838 91 9295282837685363505", "12838862 33 18271231786538634290", "13177829 20 10159695793972266660", "13533116 47 13398644818319305396", "13885169 127 18272090465880029513", "13964095 4 18333168366962274165", "14123256 10 18334858311749152174", "14251764 18 17749383758852543248", "14251764 46 18333449846909055356", "14294032 229 17751074713495787581", "15183329 4 18411136918162406457", "15690457 1 16343699932677700638", "15728490 51 11746945300169356025", "15849732 13 17989204858700246492", "17834072 8 18411136943705356579", "18006028 8 17346881147821534656", "18681886 176 18201430411497986531", "21150785 3 18410575084663085408", "21267235 1 18410576215173161073", "21365058 27 15429755082067600305", "22224240 67 9007056859696350076", "23559900 14 18270676605332115649", "249057 3 18059853999685915407", "28498 318 18272089383484493332", "3004659 81 18333730239106036928", "3009799 131 18342457045198497464", "335352 9 18409445908239495631", "3545911 37 18333728036219973449", "4073 2 17968098693406930747", "4325135 7 18407760330648666542", "5758199 1 11602538723551411565", "59682541 35 9079107860774434053", "5969126 39 15698002907936383465", "59755656 215 18335137575092044435", "59755656 520 17095518522289753843", "6081469 158 18113901525522727278", "6138700 20 18411139129843859690", "8209 1 18410573989451699700", "9953998 17 9295289452768163341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4476, 10, -1 }, { 2462, 10, -2 }, { 17, 10, -1 }, { 83, 10, -2 }, { 925, 10, -2 }, { 3, 10, -2 }, { 3, 10, -2 }, { -76, 10, -2 }, { -951, 10, -2 }, { -1, 10, -1 }, { 28, 10, -2 }, { 2, 10, -1 }, { -4, 10, -2 }, { 97, 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 { 934768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2536, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 132, 39, 66, 135, 30, 51, 84, 93, 82, 72, 98, 129, 134, 109, 96, 36, 90, 107, 64, 63, 67, 54, 137, 81, 74, 104, 103, 100, 83, 127, 133, 78, 118, 110, 5, 61, 42, 55, 70, 33, 108, 65, 94, 18, 130, 13, 45, 97, 38, 120, 121, 59, 37, 114, 52, 40, 48, 75, 102, 8, 31, 15, 116, 76, 77, 87, 57, 22, 16, 85, 71, 136, 99, 25, 60, 91, 23, 21, 131, 29, 43, 101, 35, 80, 19, 125, 68, 111, 123, 20, 49, 128, 34, 26, 86, 17, 112, 50, 4, 27, 92, 117, 95, 124, 3, 56, 88, 6, 62, 10, 14, 2, 119, 53, 79, 73, 32, 28, 69, 89, 46, 58, 126, 44, 105, 12, 41, 115, 11, 24, 122, 113, 9, 7, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.8", "11 -0.18", "12 -0.05", "13 0.1", "14 -0.15", "15 0.18", "16 0.81", "17 0.71", "18 0.05", "19 0.34", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.57", "23 -0.01", "24 0.69", "25 0.15", "29 0.37", "3 -0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.37", "37 0.37", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { 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 { "10", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 11 12 13 14 rings", "5 3 18 20 21 23 rings" } } }, count { heavy-atom 24, 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 55 } } }