PC-Compounds ::= { { id { id cid 16758046 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 26, 26, 26, 28, 28, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 18, 19, 19, 21, 15, 44, 16, 45, 17, 46, 20, 47, 23, 52, 25, 53, 27, 54, 29, 30, 34, 55, 36, 56, 36, 16, 17, 37, 18, 38, 19, 39, 20, 40, 41, 42, 43, 23, 25, 23, 24, 29, 27, 30, 27, 28, 29, 31, 30, 32, 33, 35, 34, 48, 34, 36, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 16, bottom 17, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 15, bottom 18, below 38, parity any, type tetrahedral }, tetrahedral { center 17, above 5, top 15, bottom 19, below 39, parity any, type tetrahedral }, tetrahedral { center 18, above 1, top 16, bottom 20, below 40, parity any, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 2, below 41, 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 }, conformers { { x { { 37365, 10, -4 }, { 30999, 10, -4 }, { 73872, 10, -4 }, { 62875, 10, -4 }, { 59418, 10, -4 }, { 26909, 10, -4 }, { 12143, 10, -4 }, { 23939, 10, -4 }, { -2085, 10, -4 }, { -12495, 10, -4 }, { -26586, 10, -4 }, { -69816, 10, -4 }, { -72706, 10, -4 }, { -64401, 10, -4 }, { 5999, 10, -3 }, { 57986, 10, -4 }, { 53009, 10, -4 }, { 43074, 10, -4 }, { 38387, 10, -4 }, { 4081, 10, -3 }, { 17867, 10, -4 }, { -5415, 10, -4 }, { 8051, 10, -4 }, { -8999, 10, -4 }, { 1429, 10, -3 }, { -29908, 10, -4 }, { 884, 10, -4 }, { -33492, 10, -4 }, { -15738, 10, -4 }, { -23169, 10, -4 }, { -39788, 10, -4 }, { -46957, 10, -4 }, { -53193, 10, -4 }, { -56771, 10, -4 }, { -36715, 10, -4 }, { -63635, 10, -4 }, { 56107, 10, -4 }, { 63768, 10, -4 }, { 53886, 10, -4 }, { 37624, 10, -4 }, { 34323, 10, -4 }, { 4568, 10, -3 }, { 44532, 10, -4 }, { 74673, 10, -4 }, { 57838, 10, -4 }, { 55113, 10, -4 }, { 25699, 10, -4 }, { -49874, 10, -4 }, { -31174, 10, -4 }, { -45337, 10, -4 }, { -3104, 10, -3 }, { 4673, 10, -4 }, { 32544, 10, -4 }, { -11624, 10, -4 }, { -70345, 10, -4 }, { -79694, 10, -4 } }, y { { -9106, 10, -4 }, { 7486, 10, -4 }, { 2379, 10, -4 }, { -23997, 10, -4 }, { 7986, 10, -4 }, { -34272, 10, -4 }, { -11987, 10, -4 }, { 33847, 10, -4 }, { 40931, 10, -4 }, { -17871, 10, -4 }, { 33263, 10, -4 }, { 8215, 10, -4 }, { -17056, 10, -4 }, { -28366, 10, -4 }, { -821, 10, -4 }, { -15415, 10, -4 }, { 8607, 10, -4 }, { -18273, 10, -4 }, { 4634, 10, -4 }, { -32346, 10, -4 }, { 10839, 10, -4 }, { 44, 10, -2 }, { 926, 10, -4 }, { 17791, 10, -4 }, { 24201, 10, -4 }, { -2361, 10, -4 }, { 27707, 10, -4 }, { 1103, 10, -3 }, { -6166, 10, -4 }, { 21596, 10, -4 }, { -1228, 10, -3 }, { 14503, 10, -4 }, { -8776, 10, -4 }, { 4587, 10, -4 }, { -26852, 10, -4 }, { -18985, 10, -4 }, { 702, 10, -4 }, { -17533, 10, -4 }, { 18917, 10, -4 }, { -17455, 10, -4 }, { 10425, 10, -4 }, { -33578, 10, -4 }, { -3998, 10, -3 }, { 11681, 10, -4 }, { -22163, 10, -4 }, { 1452, 10, -3 }, { -4326, 10, -3 }, { 24895, 10, -4 }, { -3066, 10, -3 }, { -33408, 10, -4 }, { -28465, 10, -4 }, { -18118, 10, -4 }, { 29649, 10, -4 }, { 4225, 10, -3 }, { 17872, 10, -4 }, { -23941, 10, -4 } }, z { { 10036, 10, -4 }, { -5691, 10, -4 }, { -5997, 10, -4 }, { -11785, 10, -4 }, { 16928, 10, -4 }, { 7983, 10, -4 }, { -5887, 10, -4 }, { -2376, 10, -4 }, { 772, 10, -4 }, { -4181, 10, -4 }, { 229, 10, -3 }, { 3893, 10, -4 }, { -9336, 10, -4 }, { 8547, 10, -4 }, { -5641, 10, -4 }, { -1511, 10, -4 }, { 4175, 10, -4 }, { 663, 10, -4 }, { 6138, 10, -4 }, { 6115, 10, -4 }, { -4124, 10, -4 }, { -259, 10, -3 }, { -4203, 10, -4 }, { -908, 10, -4 }, { -2442, 10, -4 }, { -958, 10, -4 }, { -835, 10, -4 }, { 723, 10, -4 }, { -2678, 10, -4 }, { 806, 10, -4 }, { -1012, 10, -4 }, { 2348, 10, -4 }, { 611, 10, -4 }, { 2285, 10, -4 }, { -2756, 10, -4 }, { 599, 10, -4 }, { -15787, 10, -4 }, { 7559, 10, -4 }, { 56, 10, -3 }, { -8826, 10, -4 }, { 14536, 10, -4 }, { 15846, 10, -4 }, { -784, 10, -4 }, { -8717, 10, -4 }, { -19897, 10, -4 }, { 22704, 10, -4 }, { 11489, 10, -4 }, { 3666, 10, -4 }, { 5888, 10, -4 }, { -4068, 10, -4 }, { -11989, 10, -4 }, { -5303, 10, -4 }, { -4077, 10, -4 }, { 1799, 10, -4 }, { 4908, 10, -4 }, { -9292, 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 "00FFB51E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1353027, 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 { 116905, 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 { "10411042 1 18411139151603844669", "11456790 92 18271540779861188057", "11524674 6 16630525133291206359", "11578080 2 12893977747440738241", "117089 54 18191596452757241131", "11963148 33 18335696156890458098", "12107183 9 18340778048864188057", "12166972 35 18130508616855438745", "12422481 6 17561362859692812631", "12516196 113 18411135852963017984", "13140716 1 18123466352132116649", "1361 2 18408603656352670050", "13782708 43 17632571634785398223", "13811026 1 18411131463332368115", "14341114 176 18413390925457490776", "14394314 77 18411422778591487321", "14840074 17 18060129938339246070", "14955137 171 18272652350375632257", "15001296 14 18261386801719209898", "15064986 96 17988656172977196263", "15131766 46 15336834340565433848", "15183329 4 18260545628306089507", "15320467 1 18409730698552241931", "15927050 60 17764591315136379236", "17492 89 18193271897865947946", "1813 80 17530685377508790892", "18608769 82 18341890810460153906", "20028762 73 18343301508952764023", "21033648 29 17560785637483828370", "21130935 74 18202004330402684323", "21223535 225 15140954024689025141", "21267235 1 18410860992167514341", "23522609 53 18121534372943632845", "23559900 14 18411694422124124761", "24771293 8 18127957815052580920", "2838139 119 10015863172069205769", "3004659 81 18114180865014591476", "335352 9 18410855456804236541", "3383291 50 18261673783071465051", "350125 39 18411138034801584389", "3680242 22 18411709768390036793", "4073 2 18188775079575031338", "4144715 1 18190183567324359443", "4461854 278 17987810725017316183", "44880168 125 17274253938516053694", "463206 1 18335421321901194202", "5104073 3 18199461078772233256", "5776283 40 18267311014353697880", "59755656 215 18407759235585304926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65869, 10, -2 }, { 1817, 10, -2 }, { 403, 10, -2 }, { 84, 10, -2 }, { 6, 10, -1 }, { 7, 10, -1 }, { -9, 10, -2 }, { -1089, 10, -2 }, { -5, 10, -1 }, { 12, 10, -2 }, { -27, 10, -2 }, { -67, 10, -2 }, { -19, 10, -2 }, { -11, 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 { 1469085, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3457, 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, 59, 87, 66, 58, 78, 28, 25, 47, 26, 42, 76, 57, 34, 89, 69, 41, 50, 37, 82, 77, 63, 64, 85, 22, 36, 45, 71, 32, 62, 73, 18, 27, 33, 44, 74, 43, 53, 46, 9, 56, 51, 52, 91, 81, 4, 70, 90, 3, 49, 80, 31, 61, 68, 79, 19, 14, 39, 55, 35, 12, 15, 65, 84, 83, 88, 29, 54, 48, 24, 6, 23, 38, 20, 40, 60, 5, 13, 21, 86, 72, 8, 10, 2, 7, 30, 11, 92, 16, 17, 67, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.56", "10 -0.57", "11 -0.57", "12 -0.53", "13 -0.65", "14 -0.57", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.56", "2 -0.36", "20 0.28", "21 0.08", "22 0.09", "23 0.08", "24 0.09", "25 0.08", "26 0.09", "27 0.08", "28 0.09", "29 0.4", "3 -0.68", "30 0.4", "31 -0.14", "32 -0.15", "33 0.09", "34 0.08", "35 0.14", "36 0.63", "4 -0.68", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.15", "5 -0.68", "52 0.45", "53 0.45", "54 0.45", "55 0.45", "56 0.5", "6 -0.68", "7 -0.53", "8 -0.53", "9 -0.53" } }, { 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 { 52, 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 { "23", "1 1 acceptor", "1 10 acceptor", "1 11 acceptor", "1 12 donor", "1 13 acceptor", "1 14 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "3 13 14 36 anion", "6 1 15 16 17 18 19 rings", "6 21 22 23 24 25 27 rings", "6 22 24 26 28 29 30 rings", "6 26 28 31 32 33 34 rings" } } }, count { heavy-atom 36, atom-chiral 5, atom-chiral-def 1, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 600 } } }