PC-Compounds ::= { { id { id cid 443947 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21 }, aid2 { 7, 46, 22, 4, 5, 8, 23, 7, 9, 14, 6, 13, 24, 11, 12, 25, 10, 26, 10, 27, 28, 11, 29, 30, 17, 31, 32, 33, 16, 18, 34, 15, 35, 36, 37, 38, 39, 16, 40, 41, 20, 21, 42, 43, 19, 44, 45, 22, 47, 48, 22, 49, 50, 51, 52 }, order { 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, 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 } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 9, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 6, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 12, bottom 11, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 10, bottom 4, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 17, bottom 8, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 18, bottom 16, below 34, 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 }, conformers { { x { { -44201, 10, -4 }, { 62041, 10, -4 }, { -14603, 10, -4 }, { -20852, 10, -4 }, { -945, 10, -4 }, { 8744, 10, -4 }, { -34383, 10, -4 }, { -25868, 10, -4 }, { -11625, 10, -4 }, { -38465, 10, -4 }, { 274, 10, -3 }, { 22805, 10, -4 }, { 4923, 10, -4 }, { -2302, 10, -3 }, { 18453, 10, -4 }, { 28104, 10, -4 }, { -50782, 10, -4 }, { 32603, 10, -4 }, { 47061, 10, -4 }, { 40701, 10, -4 }, { -54221, 10, -4 }, { 50791, 10, -4 }, { -1297, 10, -3 }, { -1951, 10, -4 }, { 10021, 10, -4 }, { -32806, 10, -4 }, { -26507, 10, -4 }, { -24378, 10, -4 }, { -11279, 10, -4 }, { -15538, 10, -4 }, { -40453, 10, -4 }, { 3033, 10, -4 }, { 8917, 10, -4 }, { 21805, 10, -4 }, { -1829, 10, -4 }, { 5997, 10, -4 }, { -13727, 10, -4 }, { -29809, 10, -4 }, { -27325, 10, -4 }, { 17041, 10, -4 }, { 22512, 10, -4 }, { -49337, 10, -4 }, { -59361, 10, -4 }, { 31656, 10, -4 }, { 30085, 10, -4 }, { -46454, 10, -4 }, { 53605, 10, -4 }, { 4873, 10, -3 }, { 44149, 10, -4 }, { -4642, 10, -3 }, { -55688, 10, -4 }, { -63513, 10, -4 } }, y { { 18562, 10, -4 }, { -4452, 10, -4 }, { -2987, 10, -4 }, { 1041, 10, -3 }, { -5459, 10, -4 }, { 5954, 10, -4 }, { 9591, 10, -4 }, { -13002, 10, -4 }, { 21707, 10, -4 }, { -542, 10, -3 }, { 19991, 10, -4 }, { 4126, 10, -4 }, { -1905, 10, -3 }, { 11823, 10, -4 }, { -21254, 10, -4 }, { -9981, 10, -4 }, { -8805, 10, -4 }, { 14814, 10, -4 }, { 11683, 10, -4 }, { -12737, 10, -4 }, { -23563, 10, -4 }, { -1952, 10, -4 }, { -2693, 10, -4 }, { -5407, 10, -4 }, { 5184, 10, -4 }, { 12188, 10, -4 }, { -15742, 10, -4 }, { -22213, 10, -4 }, { 21851, 10, -4 }, { 31478, 10, -4 }, { -8516, 10, -4 }, { 22098, 10, -4 }, { 27675, 10, -4 }, { 5476, 10, -4 }, { -27141, 10, -4 }, { -19668, 10, -4 }, { 11026, 10, -4 }, { 4244, 10, -4 }, { 21615, 10, -4 }, { -22047, 10, -4 }, { -30883, 10, -4 }, { -6099, 10, -4 }, { -3034, 10, -4 }, { 15642, 10, -4 }, { 24628, 10, -4 }, { 16171, 10, -4 }, { 19138, 10, -4 }, { 1188, 10, -3 }, { -22888, 10, -4 }, { -29845, 10, -4 }, { -26659, 10, -4 }, { -25575, 10, -4 } }, z { { 2099, 10, -4 }, { 6521, 10, -4 }, { 3846, 10, -4 }, { -554, 10, -4 }, { -259, 10, -3 }, { 1707, 10, -4 }, { 6905, 10, -4 }, { 1508, 10, -4 }, { 4255, 10, -4 }, { 6341, 10, -4 }, { -1006, 10, -4 }, { -4787, 10, -4 }, { 1408, 10, -4 }, { -15826, 10, -4 }, { -5265, 10, -4 }, { -2555, 10, -4 }, { -1942, 10, -4 }, { 479, 10, -4 }, { -2946, 10, -4 }, { 1184, 10, -4 }, { -1041, 10, -4 }, { 2259, 10, -4 }, { 14752, 10, -4 }, { -13512, 10, -4 }, { 1262, 10, -3 }, { 17455, 10, -4 }, { -9083, 10, -4 }, { 7243, 10, -4 }, { 15228, 10, -4 }, { 1177, 10, -4 }, { 16703, 10, -4 }, { -11759, 10, -4 }, { 3781, 10, -4 }, { -15651, 10, -4 }, { -1605, 10, -4 }, { 12314, 10, -4 }, { -21527, 10, -4 }, { -19819, 10, -4 }, { -18225, 10, -4 }, { -16121, 10, -4 }, { -1935, 10, -4 }, { -12456, 10, -4 }, { 1707, 10, -4 }, { 11392, 10, -4 }, { -3699, 10, -4 }, { -7037, 10, -4 }, { 1698, 10, -4 }, { -1377, 10, -3 }, { 2829, 10, -4 }, { -5442, 10, -4 }, { 9357, 10, -4 }, { -6473, 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 "0006C62B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 632903, 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 { 40693, 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 { "11578080 2 16735505262213033910", "11806522 49 18410858802119315191", "11963148 33 18339073899408126390", "12107183 9 17762057640338875858", "12166972 35 17894631491244692036", "12236239 1 18113337501410529208", "12403259 226 18336824187527788700", "12403259 415 18412537730747881496", "12403260 363 18335421274877703604", "12403814 3 17894633638902484493", "12596602 18 16988569030054901963", "12670546 56 17313095354791992496", "12839892 36 18341040840126642194", "13140716 1 18268145543071985770", "13214271 11 18272369742007246245", "13224815 77 18412544284392714870", "13288520 33 18411419522968710205", "13544653 18 18335711567538057761", "13583140 156 17132106923397647337", "13862211 1 18410855503088774058", "14251764 18 18260545641781562442", "14787075 74 18336266824777978938", "15183329 4 8646775477944162619", "15196674 1 18411140220765416408", "15536298 74 18271250417658345494", "15788980 27 16950282896998617828", "15927050 60 17263845179151346141", "16945 1 18121500150468956068", "17349148 13 18260268551259637548", "17492 89 18339079259790600914", "1813 80 17386016056503943005", "18681886 176 18412543237159289976", "19489759 90 16515680039910399807", "19591789 44 18339923834737743219", "200 152 18343299275722113895", "20028762 73 18201718508877405334", "21236236 1 18411136935859220457", "21267235 1 18411428331472237902", "21421861 104 17897726449062912338", "21709351 56 18334292058934290692", "23402539 116 18409444778130346717", "23557571 272 18273221897514592062", "23559900 14 18125439709564590622", "26918003 58 18410011005402622032", "2871803 45 18333448750722093835", "3286 77 18340487871697984469", "335352 9 18338238133088611532", "34797466 226 16845020125243741900", "34934 24 18338233739832738233", "350125 39 18411419556943534581", "351380 180 18408323276734362354", "4214541 1 18410294696503245137", "4325135 7 18342457058141791951", "474229 33 18411981377442181734", "5104073 3 18411703153533772651", "5283173 99 18041830723901435285", "59755656 215 18410295800542345318", "6913067 236 17895184532497538567", "7495541 125 17846497088272922570", "9709674 26 18338245881252174954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44101, 10, -2 }, { 1162, 10, -2 }, { 239, 10, -2 }, { 84, 10, -2 }, { 323, 10, -2 }, { 6, 10, -2 }, { 16, 10, -2 }, { 305, 10, -2 }, { -105, 10, -2 }, { -121, 10, -2 }, { 8, 10, -2 }, { -27, 10, -2 }, { -14, 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 { 937471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.68", "12 0.14", "15 0.14", "16 -0.28", "19 0.06", "2 -0.57", "20 -0.14", "22 0.49", "46 0.4", "49 0.15", "7 0.28" } }, { 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 { 28, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 21 hydrophobe", "5 3 4 7 8 10 rings", "6 12 16 18 19 20 22 rings", "6 3 4 5 6 9 11 rings", "6 5 6 12 13 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }