PC-Compounds ::= { { id { id cid 3244907 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 5, 17, 14, 22, 24, 10, 11, 14, 16, 7, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 13, 16, 17, 15, 37, 38, 16, 18, 39, 40, 19, 19, 20, 21, 22, 41, 23, 42, 23, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 6154, 10, -4 }, { -29332, 10, -4 }, { 6051, 10, -3 }, { -34607, 10, -4 }, { -7534, 10, -4 }, { -52673, 10, -4 }, { -40565, 10, -4 }, { -5149, 10, -3 }, { -38575, 10, -4 }, { -48685, 10, -4 }, { -30357, 10, -4 }, { -1359, 10, -4 }, { -19, 10, -3 }, { -25782, 10, -4 }, { 12042, 10, -4 }, { -11753, 10, -4 }, { 9534, 10, -4 }, { 24347, 10, -4 }, { 22942, 10, -4 }, { 37046, 10, -4 }, { 34068, 10, -4 }, { 48158, 10, -4 }, { 46673, 10, -4 }, { 71429, 10, -4 }, { -61647, 10, -4 }, { -5431, 10, -3 }, { -31501, 10, -4 }, { -42266, 10, -4 }, { -60966, 10, -4 }, { -43731, 10, -4 }, { -33264, 10, -4 }, { -48263, 10, -4 }, { -55036, 10, -4 }, { -51113, 10, -4 }, { -19917, 10, -4 }, { -30687, 10, -4 }, { 1144, 10, -4 }, { -9303, 10, -4 }, { 9067, 10, -4 }, { 14696, 10, -4 }, { 38294, 10, -4 }, { 33098, 10, -4 }, { 54919, 10, -4 }, { 72943, 10, -4 }, { 70341, 10, -4 }, { 80464, 10, -4 } }, y { { 21377, 10, -4 }, { 1836, 10, -3 }, { -12684, 10, -4 }, { 5638, 10, -4 }, { 2359, 10, -3 }, { -20517, 10, -4 }, { -23654, 10, -4 }, { -7799, 10, -4 }, { -13533, 10, -4 }, { 4786, 10, -4 }, { -1306, 10, -4 }, { 4704, 10, -4 }, { -7543, 10, -4 }, { 12811, 10, -4 }, { -16057, 10, -4 }, { 13502, 10, -4 }, { 10116, 10, -4 }, { -8127, 10, -4 }, { 4816, 10, -4 }, { -13961, 10, -4 }, { 11726, 10, -4 }, { -6977, 10, -4 }, { 5793, 10, -4 }, { -5062, 10, -4 }, { -19881, 10, -4 }, { -28959, 10, -4 }, { -24547, 10, -4 }, { -33497, 10, -4 }, { -6437, 10, -4 }, { -9162, 10, -4 }, { -18459, 10, -4 }, { -10453, 10, -4 }, { 5487, 10, -4 }, { 13493, 10, -4 }, { -4409, 10, -4 }, { 6111, 10, -4 }, { -4539, 10, -4 }, { -13599, 10, -4 }, { -22307, 10, -4 }, { -22829, 10, -4 }, { -23968, 10, -4 }, { 21677, 10, -4 }, { 11688, 10, -4 }, { 4151, 10, -4 }, { -3162, 10, -4 }, { -11118, 10, -4 } }, z { { -7771, 10, -4 }, { 16246, 10, -4 }, { 959, 10, -4 }, { -2526, 10, -4 }, { -5938, 10, -4 }, { 1204, 10, -4 }, { -7574, 10, -4 }, { 9571, 10, -4 }, { -1884, 10, -3 }, { 1406, 10, -4 }, { -14761, 10, -4 }, { 515, 10, -3 }, { 134, 10, -2 }, { 5845, 10, -4 }, { 9003, 10, -4 }, { 1833, 10, -4 }, { -1126, 10, -4 }, { 458, 10, -3 }, { -1048, 10, -4 }, { 5121, 10, -4 }, { -5842, 10, -4 }, { 361, 10, -4 }, { -5096, 10, -4 }, { -4156, 10, -4 }, { -5081, 10, -4 }, { 8017, 10, -4 }, { -1472, 10, -4 }, { -12116, 10, -4 }, { 14926, 10, -4 }, { 17206, 10, -4 }, { -27084, 10, -4 }, { -22948, 10, -4 }, { -749, 10, -3 }, { 7606, 10, -4 }, { -13784, 10, -4 }, { -22831, 10, -4 }, { 23869, 10, -4 }, { 12872, 10, -4 }, { 475, 10, -4 }, { 17211, 10, -4 }, { 9182, 10, -4 }, { -10097, 10, -4 }, { -8963, 10, -4 }, { 1569, 10, -4 }, { -14888, 10, -4 }, { -2893, 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 "0031836B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669796, 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 { 35636, 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 { "11045515 52 18040712563288582117", "11370993 144 14620525518781863087", "11578080 2 18126819743124746529", "12166972 35 17385729114461015556", "12236239 1 18413110558498167181", "12553582 1 18337376206741579083", "12633257 1 15410612640320220875", "13167823 11 18413108355158591980", "13288520 33 18412265021361286205", "13583140 156 16343415099210813000", "13862211 1 18113900421431035450", "14466204 15 10015590497106535699", "14573314 32 13334731306628375154", "14576447 43 18334571360673412386", "14767858 380 18113627806898042654", "15238133 3 13470142838179404747", "15537594 2 18410012113572925043", "17349148 13 17967811643794466336", "17780758 139 18060701676207029193", "200 152 18260828172571446796", "20028762 73 18411136939933466714", "20775438 99 16687348165041287471", "21054139 6 18334292076584002178", "21150785 3 16515409594747477782", "21267235 1 18335991916716573610", "21709351 56 17967249784435957156", "22393880 68 17968079924584261821", "22950370 63 18411701010614058071", "23402539 116 18260548892386230524", "23522609 53 18120970276935297140", "23559900 14 18130494323077761536", "2838139 119 13767923516263620278", "351380 3 18412544336080301327", "397830 11 16987983008075197714", "4015057 19 17676780863114590680", "4098825 35 16081918236329651799", "4325135 7 18333734615102646543", "46194498 28 16878783966995660503", "5104073 3 17775004634648247377", "559249 180 18342174458637575477", "59755656 520 16588026818259966874", "602551 16 17060333063014675814", "7495541 125 17489581286429330408", "7970288 3 18270956976998564583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46634, 10, -2 }, { 14, 10, 0 }, { 222, 10, -2 }, { 123, 10, -2 }, { 102, 10, -1 }, { 1, 10, -1 }, { -14, 10, -2 }, { -688, 10, -2 }, { -163, 10, -2 }, { -156, 10, -2 }, { -9, 10, -2 }, { -122, 10, -2 }, { -14, 10, -2 }, { -124, 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 { 1008075, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2547, 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 { 1, 5, 12, 14, 15, 17, 11, 10, 2, 16, 4, 13, 9, 8, 7, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.02", "10 0.3", "11 0.3", "12 -0.18", "13 0.18", "14 0.72", "15 0.14", "16 0.2", "17 0.09", "18 -0.14", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.28", "3 -0.36", "4 -0.66", "41 0.15", "42 0.15", "43 0.15", "5 -0.41" } }, { 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 { 48, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "5 1 5 12 16 17 rings", "6 12 13 15 17 18 19 rings", "6 18 19 20 21 22 23 rings", "7 4 6 7 8 9 10 11 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 1 } } }