PC-Compounds ::= { { id { id cid 9443480 }, 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 }, element { cl, o, o, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 17, 14, 15, 7, 8, 12, 22, 15, 16, 36, 14, 37, 38, 10, 23, 24, 11, 25, 26, 10, 11, 14, 27, 28, 29, 30, 31, 13, 15, 32, 33, 34, 35, 17, 18, 19, 20, 39, 21, 40, 21, 41, 42 }, order { single, double, 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, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 4, top 15, bottom 13, below 32, 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 }, conformers { { x { { -301, 10, -2 }, { 35849, 10, -4 }, { -10519, 10, -4 }, { 16476, 10, -4 }, { -16501, 10, -4 }, { 56243, 10, -4 }, { 15021, 10, -4 }, { 29579, 10, -4 }, { 402, 10, -2 }, { 26404, 10, -4 }, { 41116, 10, -4 }, { 4767, 10, -4 }, { 6866, 10, -4 }, { 43652, 10, -4 }, { -8228, 10, -4 }, { -29317, 10, -4 }, { -36387, 10, -4 }, { -34554, 10, -4 }, { -49003, 10, -4 }, { -4717, 10, -3 }, { -54393, 10, -4 }, { 16475, 10, -4 }, { 14747, 10, -4 }, { 5559, 10, -4 }, { 30431, 10, -4 }, { 29711, 10, -4 }, { 47677, 10, -4 }, { 25306, 10, -4 }, { 25494, 10, -4 }, { 50573, 10, -4 }, { 40956, 10, -4 }, { 4867, 10, -4 }, { 13985, 10, -4 }, { 1016, 10, -3 }, { -2557, 10, -4 }, { -13183, 10, -4 }, { 59644, 10, -4 }, { 62767, 10, -4 }, { -29711, 10, -4 }, { -54765, 10, -4 }, { -51383, 10, -4 }, { -64216, 10, -4 } }, y { { 20414, 10, -4 }, { 24192, 10, -4 }, { -20691, 10, -4 }, { -10487, 10, -4 }, { -2758, 10, -4 }, { 14198, 10, -4 }, { 2951, 10, -4 }, { -11782, 10, -4 }, { 313, 10, -3 }, { 494, 10, -3 }, { -9951, 10, -4 }, { -13524, 10, -4 }, { -27287, 10, -4 }, { 14872, 10, -4 }, { -12908, 10, -4 }, { 854, 10, -4 }, { 11281, 10, -4 }, { -6361, 10, -4 }, { 14577, 10, -4 }, { -3064, 10, -4 }, { 7404, 10, -4 }, { -17582, 10, -4 }, { 10582, 10, -4 }, { 3115, 10, -4 }, { -21822, 10, -4 }, { -4343, 10, -4 }, { 2929, 10, -4 }, { -238, 10, -3 }, { 14827, 10, -4 }, { -10891, 10, -4 }, { -18281, 10, -4 }, { -6013, 10, -4 }, { -27086, 10, -4 }, { -34681, 10, -4 }, { -3101, 10, -3 }, { 2897, 10, -4 }, { 21575, 10, -4 }, { 6708, 10, -4 }, { -14577, 10, -4 }, { 22706, 10, -4 }, { -8639, 10, -4 }, { 9969, 10, -4 } }, z { { 20328, 10, -4 }, { 57, 10, -3 }, { -7831, 10, -4 }, { 346, 10, -4 }, { 6091, 10, -4 }, { 426, 10, -3 }, { -6357, 10, -4 }, { 7711, 10, -4 }, { -9943, 10, -4 }, { -16292, 10, -4 }, { -2074, 10, -4 }, { 9283, 10, -4 }, { 15407, 10, -4 }, { -1221, 10, -4 }, { 1381, 10, -4 }, { 1297, 10, -4 }, { 7081, 10, -4 }, { -9324, 10, -4 }, { 2123, 10, -4 }, { -1428, 10, -3 }, { -8556, 10, -4 }, { -7119, 10, -4 }, { 1483, 10, -4 }, { -1184, 10, -3 }, { 11915, 10, -4 }, { 15749, 10, -4 }, { -17985, 10, -4 }, { -24405, 10, -4 }, { -20949, 10, -4 }, { 3365, 10, -4 }, { -9236, 10, -4 }, { 17274, 10, -4 }, { 2372, 10, -3 }, { 8019, 10, -4 }, { 19609, 10, -4 }, { 13871, 10, -4 }, { 1034, 10, -3 }, { 2194, 10, -4 }, { -14366, 10, -4 }, { 647, 10, -3 }, { -22597, 10, -4 }, { -12416, 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 "0090189800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 569761, 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 { 40596, 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 { "10319926 262 14779542340414215473", "10498660 4 17917145001462661609", "11089746 13 18412261744754705772", "11128504 68 18202561778750516637", "11543360 7 17418379103235850166", "12236239 1 18412259502792417751", "12507557 5 17894635863869590933", "12633257 1 14851607699853403613", "12670546 177 17060339634414871405", "12916748 109 18130794455708578783", "13103583 49 12973600023683755973", "13464513 79 10807939271555901420", "13631057 29 18189612921101429307", "1420 369 9727635003124528172", "14251764 30 11242786173382188368", "14251764 38 18051975011210465128", "14252887 29 10375868572081447974", "14528608 73 18409725158249125655", "14739800 52 18058710503862505752", "14848178 96 18334860571218857300", "15003188 33 17489317343282314262", "15188451 53 13623822673895237729", "16988056 13 14743269100033821257", "1813 80 17616248083318078571", "18186145 218 18041288698738464286", "18222031 100 10879992436881160398", "193927 3 11095888189293508829", "19784866 34 18333730217219529475", "20300324 65 17846500327147891609", "20511986 3 18270385123318955733", "20693207 138 14764050282151479271", "20871999 31 16845577508782092489", "21033648 144 18259698995551862263", "21033648 29 16660641809243119663", "21033650 10 17273162153254477656", "21315763 76 18335412495722217588", "21864079 5 18270694055974019849", "22079108 93 18041287638118802411", "22950370 63 8862943891986314726", "23366157 5 17768818568078808647", "23402539 116 17988922245272222612", "235170 7 16128664032681536108", "23559900 14 17846787282608458398", "2838139 119 18130785720072633600", "312425 83 17345212020361617988", "3472631 163 18058736797631750589", "34797466 226 17203331143161306181", "351380 180 18413670227370959108", "474 4 18186523215120162162", "5104073 3 17894912919071831659", "543368 44 18341890805917630493", "5895379 119 17631740335650038264", "5924683 9 14490767809692884953", "6328613 192 18115599274513420284", "633830 44 18337961094876687239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40736, 10, -2 }, { 1216, 10, -2 }, { 234, 10, -2 }, { 148, 10, -2 }, { 135, 10, -2 }, { 24, 10, -2 }, { 2, 10, -1 }, { -685, 10, -2 }, { -234, 10, -2 }, { -117, 10, -2 }, { 101, 10, -2 }, { 86, 10, -2 }, { -8, 10, -2 }, { -137, 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 { 836838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2345, 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 { 2, 39, 70, 81, 63, 46, 18, 13, 58, 54, 10, 73, 51, 72, 19, 55, 78, 41, 61, 65, 47, 30, 26, 44, 82, 74, 64, 21, 48, 34, 38, 22, 20, 25, 45, 60, 8, 68, 15, 31, 17, 36, 14, 80, 24, 29, 52, 76, 62, 7, 83, 16, 57, 56, 9, 40, 32, 59, 6, 49, 35, 28, 27, 4, 12, 67, 1, 37, 77, 66, 5, 43, 3, 75, 50, 11, 33, 42, 84, 69, 79, 71, 53, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "12 0.56", "14 0.57", "15 0.57", "16 0.12", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.45", "3 -0.57", "36 0.37", "37 0.37", "38 0.37", "39 0.15", "4 -0.96", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 -0.8", "7 0.5", "8 0.5", "9 0.06" } }, { 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 { 62, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "6 16 17 18 19 20 21 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }