PC-Compounds ::= { { id { id cid 72281 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 20, 22, 22, 22 }, aid2 { 7, 12, 11, 15, 31, 21, 22, 17, 32, 19, 33, 8, 9, 23, 11, 24, 25, 13, 14, 11, 12, 15, 16, 17, 26, 20, 27, 18, 19, 28, 21, 19, 29, 21, 30, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 23, 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 }, conformers { { x { { 5141, 10, -4 }, { 24363, 10, -4 }, { 47353, 10, -4 }, { -57287, 10, -4 }, { -41906, 10, -4 }, { 46374, 10, -4 }, { -1075, 10, -4 }, { 3568, 10, -4 }, { -16096, 10, -4 }, { 25963, 10, -4 }, { 18543, 10, -4 }, { 18834, 10, -4 }, { -22208, 10, -4 }, { -23808, 10, -4 }, { 39933, 10, -4 }, { 25713, 10, -4 }, { -36046, 10, -4 }, { 46753, 10, -4 }, { 39664, 10, -4 }, { -37646, 10, -4 }, { -43765, 10, -4 }, { -62364, 10, -4 }, { 1764, 10, -4 }, { -1032, 10, -4 }, { 1261, 10, -4 }, { -16235, 10, -4 }, { -19189, 10, -4 }, { 20227, 10, -4 }, { 57628, 10, -4 }, { -43599, 10, -4 }, { 56809, 10, -4 }, { -35032, 10, -4 }, { 55934, 10, -4 }, { -58534, 10, -4 }, { -73264, 10, -4 }, { -59694, 10, -4 } }, y { { -7165, 10, -4 }, { 29075, 10, -4 }, { 16876, 10, -4 }, { -1582, 10, -4 }, { -387, 10, -4 }, { -30583, 10, -4 }, { 4523, 10, -4 }, { 17161, 10, -4 }, { 2884, 10, -4 }, { 5529, 10, -4 }, { 18292, 10, -4 }, { -6497, 10, -4 }, { 199, 10, -3 }, { 2282, 10, -4 }, { 5452, 10, -4 }, { -18637, 10, -4 }, { 489, 10, -4 }, { -6721, 10, -4 }, { -18737, 10, -4 }, { 782, 10, -4 }, { -115, 10, -4 }, { -14911, 10, -4 }, { 5071, 10, -4 }, { 26029, 10, -4 }, { 17019, 10, -4 }, { 2332, 10, -4 }, { 2969, 10, -4 }, { -28023, 10, -4 }, { -6887, 10, -4 }, { 325, 10, -4 }, { 14608, 10, -4 }, { 217, 10, -4 }, { -288, 10, -2 }, { -20426, 10, -4 }, { -14419, 10, -4 }, { -20104, 10, -4 } }, z { { -418, 10, -4 }, { -96, 10, -3 }, { -7, 10, -4 }, { 1622, 10, -4 }, { -21499, 10, -4 }, { -463, 10, -4 }, { 5151, 10, -4 }, { -2063, 10, -4 }, { 4171, 10, -4 }, { -26, 10, -3 }, { -857, 10, -4 }, { -3, 10, -2 }, { -8331, 10, -4 }, { 15774, 10, -4 }, { -96, 10, -4 }, { -516, 10, -4 }, { -9232, 10, -4 }, { -107, 10, -4 }, { -366, 10, -4 }, { 14874, 10, -4 }, { 2371, 10, -4 }, { 1512, 10, -4 }, { 15765, 10, -4 }, { 2441, 10, -4 }, { -12774, 10, -4 }, { -17408, 10, -4 }, { 25586, 10, -4 }, { -695, 10, -4 }, { 13, 10, -4 }, { 23953, 10, -4 }, { 85, 10, -4 }, { -28353, 10, -4 }, { -33, 10, -3 }, { -7131, 10, -4 }, { 795, 10, -4 }, { 10771, 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 "00011A5900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 736392, 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 { 45702, 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 17385446505481024283", "10411042 1 18194121816423105338", "11471102 20 18409169926478730480", "11796584 16 16443342027874578162", "12107183 9 17910968937132824129", "12236239 1 17846221063984302073", "12616971 3 17917710214889961797", "12788726 201 17203341000464289091", "13009979 54 17702673133724608786", "13134695 92 18410293601487324228", "13140716 1 18123469642847536848", "13167823 11 18131071515358682387", "13533116 47 18272370888399394179", "13544653 18 18335989662196281748", "13782708 43 17749390369229705499", "13862211 1 18337392635181923138", "13955234 65 18341610485865240312", "14386348 63 17749112201113574505", "15196674 1 18338237067952727936", "15788980 27 18201716224112116893", "15848702 151 18411421683047116253", "15961568 22 16082220773320022900", "17349148 13 17989488511072518439", "17357779 13 18114455678328331812", "17844677 252 18410017602572595909", "1813 80 18200044927904478988", "18186145 218 17530966852137296001", "18222031 100 18341897338383513714", "200 152 18343864416156517425", "20028762 73 18272932678849938878", "20645477 70 18334294266753059306", "21033648 29 17894900850287790189", "21033650 10 15864917500031889260", "21065198 48 18130797732631560513", "21065201 7 16443064997571703433", "21267235 1 18341900654240723566", "21641784 216 17969524636225772676", "221357 26 18260261928641996813", "22224240 67 18270956964624800488", "22393880 68 17894902997781968067", "22646028 1 17988923357816432195", "23175994 123 18040723549883113301", "23557571 272 17167857582534908229", "23559900 14 16950575401388008491", "2871803 45 18113902611463546650", "314194 84 18272927224129968887", "33824 294 18408885148888206786", "345986 75 17987513719843856288", "34797466 226 16732997426255352198", "4073 2 18114188591977164635", "42630746 31 18412828018981353920", "46194498 28 17676489500969697381", "465052 167 18343306950517948934", "474 4 18198061580748437344", "5104073 3 18272370819590383593", "5281201 14 17894914018351350493", "573450 72 17132114624115824881", "602551 16 15195275464961939188", "7970288 3 18194682570894618002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 1263, 10, -2 }, { 219, 10, -2 }, { 109, 10, -2 }, { 905, 10, -2 }, { 19, 10, -2 }, { -11, 10, -2 }, { 512, 10, -2 }, { -45, 10, -2 }, { -378, 10, -2 }, { -8, 10, -2 }, { 164, 10, -2 }, { -5, 10, -2 }, { -3, 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 { 920917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2244, 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 "2012.02.08" }, value ivec { 1, 7, 12, 9, 5, 4, 15, 8, 6, 2, 13, 3, 10, 14, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.09", "11 0.42", "12 0.08", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 0.08", "22 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.45", "33 0.45", "4 -0.36", "5 -0.53", "6 -0.53", "7 0.42", "8 0.06", "9 -0.14" } }, { 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 { 26, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 10 11 12 rings", "6 10 12 15 16 18 19 rings", "6 9 13 14 17 20 21 rings" } } }, count { heavy-atom 22, 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 63 } } }