PC-Compounds ::= { { id { id cid 3239772 }, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, o, o, o, o, n, n, n, n, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32 }, aid2 { 3, 4, 6, 20, 15, 9, 23, 13, 14, 15, 16, 17, 18, 19, 21, 24, 11, 12, 15, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 48, 49, 23, 24, 22, 25, 27, 28, 29, 30, 26, 50, 31, 32, 31, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, single, single, double, single, single, single, single, single, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 49684, 10, -4 }, { -3259, 10, -4 }, { 4836, 10, -3 }, { 59611, 10, -4 }, { 62951, 10, -4 }, { 34328, 10, -4 }, { -15569, 10, -4 }, { -39864, 10, -4 }, { 56868, 10, -4 }, { 8525, 10, -4 }, { 20792, 10, -4 }, { 9746, 10, -4 }, { 33682, 10, -4 }, { 22815, 10, -4 }, { -3884, 10, -4 }, { -16684, 10, -4 }, { -28157, 10, -4 }, { -27245, 10, -4 }, { -38884, 10, -4 }, { 54415, 10, -4 }, { -51861, 10, -4 }, { -59765, 10, -4 }, { 61348, 10, -4 }, { 51765, 10, -4 }, { -56599, 10, -4 }, { -6853, 10, -3 }, { -71697, 10, -4 }, { -55312, 10, -4 }, { 67232, 10, -4 }, { 44483, 10, -4 }, { -7608, 10, -3 }, { -73216, 10, -4 }, { 8523, 10, -4 }, { 20176, 10, -4 }, { 21216, 10, -4 }, { 9299, 10, -4 }, { 1314, 10, -4 }, { 34115, 10, -4 }, { 42115, 10, -4 }, { 23446, 10, -4 }, { 22906, 10, -4 }, { -19581, 10, -4 }, { -7411, 10, -4 }, { -26842, 10, -4 }, { -31188, 10, -4 }, { -23769, 10, -4 }, { -2873, 10, -3 }, { -48461, 10, -4 }, { -36391, 10, -4 }, { -50771, 10, -4 }, { -77697, 10, -4 }, { -5322, 10, -3 }, { -62999, 10, -4 }, { -46319, 10, -4 }, { 75394, 10, -4 }, { 59776, 10, -4 }, { 71362, 10, -4 }, { 34756, 10, -4 }, { 50295, 10, -4 }, { 42613, 10, -4 }, { -85401, 10, -4 }, { -7889, 10, -3 }, { -79621, 10, -4 }, { -64754, 10, -4 } }, y { { -742, 10, -4 }, { -34416, 10, -4 }, { 8548, 10, -4 }, { -11255, 10, -4 }, { 16499, 10, -4 }, { -7542, 10, -4 }, { -17843, 10, -4 }, { -3574, 10, -4 }, { 27504, 10, -4 }, { -15052, 10, -4 }, { -24096, 10, -4 }, { -5956, 10, -4 }, { -15939, 10, -4 }, { 1907, 10, -4 }, { -23349, 10, -4 }, { -4857, 10, -4 }, { -25215, 10, -4 }, { 3827, 10, -4 }, { -16899, 10, -4 }, { 9459, 10, -4 }, { 3458, 10, -4 }, { 7493, 10, -4 }, { 5652, 10, -4 }, { 22892, 10, -4 }, { 6841, 10, -4 }, { 13846, 10, -4 }, { 14497, 10, -4 }, { 4225, 10, -4 }, { -6913, 10, -4 }, { 32071, 10, -4 }, { 17675, 10, -4 }, { 17251, 10, -4 }, { -915, 10, -3 }, { -30095, 10, -4 }, { -31191, 10, -4 }, { -11981, 10, -4 }, { 1029, 10, -4 }, { -9594, 10, -4 }, { -22908, 10, -4 }, { 7746, 10, -4 }, { 8771, 10, -4 }, { -6853, 10, -4 }, { 823, 10, -4 }, { -34746, 10, -4 }, { -27478, 10, -4 }, { 6859, 10, -4 }, { 12942, 10, -4 }, { -22201, 10, -4 }, { -15807, 10, -4 }, { 3946, 10, -4 }, { 17562, 10, -4 }, { -648, 10, -3 }, { 6667, 10, -4 }, { 9915, 10, -4 }, { -10131, 10, -4 }, { -14885, 10, -4 }, { -5737, 10, -4 }, { 28038, 10, -4 }, { 34084, 10, -4 }, { 41713, 10, -4 }, { 23123, 10, -4 }, { 8893, 10, -4 }, { 26136, 10, -4 }, { 19452, 10, -4 } }, z { { -13303, 10, -4 }, { -5439, 10, -4 }, { -24306, 10, -4 }, { -13158, 10, -4 }, { 18877, 10, -4 }, { -9876, 10, -4 }, { 5178, 10, -4 }, { 3625, 10, -4 }, { 12962, 10, -4 }, { 1159, 10, -4 }, { 2397, 10, -4 }, { -11078, 10, -4 }, { 2446, 10, -4 }, { -10837, 10, -4 }, { -26, 10, -4 }, { 11845, 10, -4 }, { 4443, 10, -4 }, { 5011, 10, -4 }, { -2551, 10, -4 }, { 36, 10, -4 }, { 2036, 10, -4 }, { 13075, 10, -4 }, { 10873, 10, -4 }, { 1509, 10, -4 }, { -10868, 10, -4 }, { -12638, 10, -4 }, { 11304, 10, -4 }, { 26957, 10, -4 }, { 15694, 10, -4 }, { -7413, 10, -4 }, { -1552, 10, -4 }, { -26381, 10, -4 }, { 10346, 10, -4 }, { 1156, 10, -3 }, { -5975, 10, -4 }, { -20251, 10, -4 }, { -11554, 10, -4 }, { 11365, 10, -4 }, { 2655, 10, -4 }, { -20069, 10, -4 }, { -23, 10, -2 }, { 22236, 10, -4 }, { 1212, 10, -3 }, { -774, 10, -4 }, { 14738, 10, -4 }, { -4943, 10, -4 }, { 10919, 10, -4 }, { -1863, 10, -4 }, { -1318, 10, -3 }, { -196, 10, -2 }, { 19832, 10, -4 }, { 27939, 10, -4 }, { 3437, 10, -3 }, { 29521, 10, -4 }, { 9155, 10, -4 }, { 16141, 10, -4 }, { 25769, 10, -4 }, { -10318, 10, -4 }, { -16468, 10, -4 }, { -2548, 10, -4 }, { -2796, 10, -4 }, { -30593, 10, -4 }, { -26318, 10, -4 }, { -32979, 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 "00316F5C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 828697, 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 { 4569, 10, -2 } }, { 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 17313112955536349055", "10319926 262 16660653968295541177", "10554248 39 16916800543308903166", "10692045 39 16515682221490101042", "10883706 89 16588852478329723931", "11007060 377 18335143129091887931", "11386260 185 17846788391000378996", "11475781 23 18131635599426154294", "12422481 6 17676203602171143670", "12778500 126 17894903024057830232", "13673619 4 11527940150200741755", "13782708 43 11602816934473978363", "13878862 14 18335976480920662238", "14123256 34 10015580619145283543", "14251764 30 11530477843826468510", "15183329 4 18341900696605107033", "15352257 5 10447919590487892669", "1577012 14 17967539007982121014", "16096371 109 18262237716435058802", "17134984 74 13038901149445662060", "20511986 3 18408595964160928263", "20691028 202 18411707565124723817", "20715895 44 18342175596598284608", "21033648 29 17676490519525629959", "21033650 10 15984552079734341619", "21196832 93 13757777278923503565", "21585481 104 16343155614925801689", "21599406 157 13614254662958692737", "21774942 28 17775008929789772392", "21859007 373 17750222634706184237", "2303208 19 11386357166982874934", "23522609 53 13119151114354665423", "249057 25 17459756006855253647", "2748736 6 18342455954393128177", "2838139 119 18333724719798423871", "312425 54 14345802668520589689", "3504750 166 12468641630318067339", "3663271 9 14924237052833200453", "3680242 22 18334576871717755632", "3918712 181 18409732902297726332", "397638 26 17967249789194953025", "46194498 28 12463565167335818738", "5104073 3 18041563658402950138", "563151 248 14490196033312593377", "6371009 1 18342458123294019392", "6898599 12 18130505357191844287", "999808 66 9799690428911048261" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61899, 10, -2 }, { 2376, 10, -2 }, { 31, 10, -1 }, { 197, 10, -2 }, { 1223, 10, -2 }, { 3, 10, -1 }, { 3, 10, -2 }, { -1777, 10, -2 }, { 166, 10, -2 }, { -188, 10, -2 }, { -24, 10, -2 }, { 93, 10, -2 }, { -88, 10, -2 }, { 171, 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 { 129764, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3522, 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, 55, 62, 29, 51, 11, 135, 117, 81, 96, 59, 88, 47, 80, 28, 64, 109, 21, 19, 40, 14, 132, 72, 108, 122, 100, 120, 106, 130, 18, 30, 23, 84, 50, 57, 92, 107, 125, 52, 25, 98, 89, 116, 127, 105, 83, 10, 44, 46, 34, 95, 5, 97, 121, 129, 131, 113, 76, 27, 17, 104, 133, 38, 119, 12, 54, 86, 75, 134, 13, 6, 56, 87, 20, 94, 68, 24, 67, 61, 8, 110, 49, 70, 79, 53, 22, 114, 128, 60, 48, 118, 115, 2, 7, 15, 26, 9, 82, 102, 77, 58, 35, 99, 101, 31, 112, 41, 124, 63, 78, 43, 16, 42, 33, 37, 32, 74, 103, 90, 36, 66, 93, 85, 71, 65, 111, 126, 4, 69, 3, 91, 123, 39, 73, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.5", "10 0.06", "13 0.36", "14 0.36", "15 0.57", "16 0.3", "17 0.3", "18 0.37", "19 0.37", "2 -0.57", "20 -0.06", "21 0.1", "22 -0.14", "23 -0.04", "24 0.11", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.14", "29 0.18", "3 -0.65", "30 0.18", "31 -0.15", "32 0.14", "4 -0.65", "5 -0.02", "50 0.15", "51 0.15", "6 -0.85", "61 0.15", "7 -0.66", "8 -0.84", "9 -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 { 74, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 cation", "1 9 acceptor", "5 5 9 20 23 24 rings", "6 21 22 25 26 27 31 rings", "6 6 10 11 12 13 14 rings", "6 7 8 16 17 18 19 rings" } } }, count { heavy-atom 32, 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 } } }