PC-Compounds ::= { { id { id cid 71881 }, 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 }, element { f, f, f, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 28, 28, 28 }, aid2 { 26, 26, 26, 12, 53, 23, 27, 8, 9, 15, 29, 12, 13, 20, 10, 16, 30, 11, 14, 31, 19, 21, 22, 17, 23, 14, 32, 33, 34, 35, 17, 36, 37, 18, 38, 39, 40, 41, 19, 26, 42, 25, 43, 44, 45, 24, 46, 47, 48, 49, 50, 28, 27, 51, 52, 27, 54, 55, 56, 57 }, order { single, single, single, single, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 15, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 13, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 16, below 30, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 21, bottom 19, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 17, bottom 8, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 16, top 19, bottom 26, below 42, parity clockwise, 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, 57 }, conformers { { x { { 45732, 10, -4 }, { 34114, 10, -4 }, { 29982, 10, -4 }, { -44245, 10, -4 }, { -49473, 10, -4 }, { 44854, 10, -4 }, { -15457, 10, -4 }, { -26967, 10, -4 }, { -1576, 10, -4 }, { 1905, 10, -4 }, { 16188, 10, -4 }, { -38326, 10, -4 }, { -23033, 10, -4 }, { -9438, 10, -4 }, { -16678, 10, -4 }, { 9415, 10, -4 }, { -31361, 10, -4 }, { 23434, 10, -4 }, { 26004, 10, -4 }, { -30533, 10, -4 }, { 2035, 10, -3 }, { 16869, 10, -4 }, { -49623, 10, -4 }, { 24353, 10, -4 }, { 35255, 10, -4 }, { 33617, 10, -4 }, { 35763, 10, -4 }, { -61125, 10, -4 }, { -1753, 10, -3 }, { -2078, 10, -4 }, { 2181, 10, -4 }, { -22707, 10, -4 }, { -30673, 10, -4 }, { -9967, 10, -4 }, { -757, 10, -3 }, { -10298, 10, -4 }, { -13721, 10, -4 }, { 6922, 10, -4 }, { 9535, 10, -4 }, { -35763, 10, -4 }, { -31738, 10, -4 }, { 23558, 10, -4 }, { -21908, 10, -4 }, { -3402, 10, -3 }, { -38313, 10, -4 }, { 12504, 10, -4 }, { 29006, 10, -4 }, { 12893, 10, -4 }, { 11213, 10, -4 }, { 27229, 10, -4 }, { 16085, 10, -4 }, { 27722, 10, -4 }, { -38156, 10, -4 }, { 42221, 10, -4 }, { -57706, 10, -4 }, { -67419, 10, -4 }, { -67155, 10, -4 } }, y { { -20133, 10, -4 }, { -21083, 10, -4 }, { -35084, 10, -4 }, { -17803, 10, -4 }, { 14335, 10, -4 }, { 24346, 10, -4 }, { -10446, 10, -4 }, { -146, 10, -3 }, { -6842, 10, -4 }, { 8284, 10, -4 }, { 11603, 10, -4 }, { -5197, 10, -4 }, { 13498, 10, -4 }, { 16793, 10, -4 }, { -9738, 10, -4 }, { -15956, 10, -4 }, { -6557, 10, -4 }, { -12693, 10, -4 }, { 2128, 10, -4 }, { -4866, 10, -4 }, { 26439, 10, -4 }, { 9592, 10, -4 }, { 469, 10, -3 }, { 29525, 10, -4 }, { 6399, 10, -4 }, { -22539, 10, -4 }, { 20532, 10, -4 }, { 2231, 10, -4 }, { -2085, 10, -3 }, { -9132, 10, -4 }, { 1057, 10, -3 }, { 16683, 10, -4 }, { 19742, 10, -4 }, { 15408, 10, -4 }, { 27439, 10, -4 }, { -1983, 10, -4 }, { -19247, 10, -4 }, { -26401, 10, -4 }, { -1508, 10, -3 }, { -14512, 10, -4 }, { 2619, 10, -4 }, { -14479, 10, -4 }, { -3768, 10, -4 }, { -15189, 10, -4 }, { 1774, 10, -4 }, { 3336, 10, -3 }, { 28736, 10, -4 }, { -22, 10, -4 }, { 17365, 10, -4 }, { 1017, 10, -3 }, { 28136, 10, -4 }, { 39928, 10, -4 }, { -24903, 10, -4 }, { -191, 10, -4 }, { -276, 10, -4 }, { -5799, 10, -4 }, { 11336, 10, -4 } }, z { { -469, 10, -3 }, { 13769, 10, -4 }, { -2463, 10, -4 }, { 1744, 10, -4 }, { 12788, 10, -4 }, { 17718, 10, -4 }, { -65, 10, -4 }, { -5211, 10, -4 }, { -5806, 10, -4 }, { -4348, 10, -4 }, { -1007, 10, -3 }, { 473, 10, -3 }, { -4151, 10, -4 }, { -10365, 10, -4 }, { 15256, 10, -4 }, { 38, 10, -4 }, { 18318, 10, -4 }, { -5431, 10, -4 }, { -2868, 10, -4 }, { -19805, 10, -4 }, { -782, 10, -3 }, { -25442, 10, -4 }, { 5156, 10, -4 }, { 6469, 10, -4 }, { 5924, 10, -4 }, { 472, 10, -4 }, { 10382, 10, -4 }, { -423, 10, -3 }, { -2985, 10, -4 }, { -16525, 10, -4 }, { 6395, 10, -4 }, { 6343, 10, -4 }, { -8955, 10, -4 }, { -21214, 10, -4 }, { -8652, 10, -4 }, { 19612, 10, -4 }, { 19827, 10, -4 }, { -2227, 10, -4 }, { 1098, 10, -3 }, { 24448, 10, -4 }, { 24295, 10, -4 }, { -16242, 10, -4 }, { -26453, 10, -4 }, { -2088, 10, -3 }, { -23674, 10, -4 }, { -11025, 10, -4 }, { -14219, 10, -4 }, { -28781, 10, -4 }, { -30706, 10, -4 }, { -29003, 10, -4 }, { 13499, 10, -4 }, { 7133, 10, -4 }, { 4375, 10, -4 }, { 10943, 10, -4 }, { -14264, 10, -4 }, { -311, 10, -4 }, { -494, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000118C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 905642, 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 { 40817, 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 { "10366900 7 18261961859127429032", "10498660 4 14836128805196100369", "11405975 8 18410302393548876507", "114674 6 18187363203681958978", "11578080 2 17701791385460525113", "11640471 11 17703235138310451264", "12107183 9 17983304725008596353", "12166972 35 17917712349098564803", "12236239 1 18060698395300317103", "12422481 6 18119779548722725104", "12553582 1 18265608793395065350", "12633257 1 17168703158352673473", "12670546 56 18272373057890855649", "12788726 201 17328582822420959146", "12892183 10 18341619265020726081", "13134695 92 18410576145963249454", "13140716 1 17975130156571942552", "13224815 77 18261960751162854573", "13533116 47 18411422795818179387", "13583140 156 17987237910002809697", "13675066 3 18259704510606225141", "13782708 43 16443356416452596715", "14022347 108 16950289481141349445", "14178342 30 18049163563929804627", "14223421 5 18408316683785639068", "14739800 52 17489579099637206833", "14790565 3 17902805389730685844", "14866123 147 17112692592687187290", "14955137 171 18129111034966935630", "15420108 30 18127675223336939186", "15475509 84 18057329374965636952", "16945 1 18335980982193944956", "17349148 13 17823691052707891237", "17492 89 18338241560995551899", "1813 80 16877663461198586717", "20511986 3 17845918732620197261", "20715895 44 17772198509856375337", "20832881 197 18042969770402204563", "21033648 29 17676478424744887013", "21452121 103 18411132558538661224", "21756936 100 17551789653065060048", "21859007 373 17678157323277001493", "22149856 69 18264510523825072419", "22182313 1 17968923215474378917", "23419403 2 18117253905767324188", "23559900 14 17822302291848705871", "2748010 2 18188758462667887828", "3411729 13 18340201986222267264", "3421961 26 18410292471952811362", "34797466 226 17131843088210557757", "350125 39 18337115566182099916", "3633792 109 18339066117996887701", "437815 12 18125729989292901430", "474 4 18200029701966307240", "495365 180 18412546539181992979", "5104073 3 18411145740589845763", "513532 50 18060149751360849572", "5895379 119 16557366842056292448", "7288768 16 16695231594687008112", "7364860 26 18411981377810953222", "9709674 26 18114467854845224803", "9971528 1 18261112967341365797", "9981440 41 17906731758210503992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5368, 10, -1 }, { 1027, 10, -2 }, { 297, 10, -2 }, { 164, 10, -2 }, { 868, 10, -2 }, { 53, 10, -2 }, { -21, 10, -2 }, { -22, 10, -2 }, { 274, 10, -2 }, { -439, 10, -2 }, { 37, 10, -2 }, { -8, 10, -2 }, { -43, 10, -2 }, { 73, 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 { 1160996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2953, 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, 4, 9, 13, 8, 10, 12, 6, 3, 11, 2, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.34", "11 0.14", "12 0.34", "18 0.14", "19 -0.28", "2 -0.34", "23 0.45", "24 0.06", "25 -0.14", "26 1.02", "27 0.49", "28 0.06", "3 -0.34", "4 -0.68", "5 -0.57", "53 0.4", "54 0.15", "6 -0.57" } }, { 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 { 38, 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 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "5 7 8 12 15 17 rings", "6 11 19 21 24 25 27 rings", "6 7 8 9 10 13 14 rings", "6 9 10 11 16 18 19 rings" } } }, count { heavy-atom 28, atom-chiral 7, atom-chiral-def 4, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }