PC-Compounds ::= { { id { id cid 779179 }, 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 }, element { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 17, 18, 13, 16, 24, 25, 8, 9, 12, 10, 11, 16, 13, 14, 15, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 13, 34, 35, 17, 36, 37, 18, 38, 39, 19, 40, 41, 42, 43, 20, 21, 22, 44, 23, 45, 24, 46, 24, 47, 48, 49, 50 }, order { 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, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -67892, 10, -4 }, { -3069, 10, -3 }, { 31266, 10, -4 }, { 58302, 10, -4 }, { -15203, 10, -4 }, { 1327, 10, -3 }, { -43961, 10, -4 }, { -6987, 10, -4 }, { -9105, 10, -4 }, { 7195, 10, -4 }, { 4962, 10, -4 }, { -28807, 10, -4 }, { -34503, 10, -4 }, { -48704, 10, -4 }, { -49032, 10, -4 }, { 26174, 10, -4 }, { -63857, 10, -4 }, { -64163, 10, -4 }, { 34584, 10, -4 }, { 34317, 10, -4 }, { 42777, 10, -4 }, { 423, 10, -2 }, { 50761, 10, -4 }, { 50524, 10, -4 }, { 66471, 10, -4 }, { -10895, 10, -4 }, { -6408, 10, -4 }, { -8636, 10, -4 }, { -15166, 10, -4 }, { 13194, 10, -4 }, { 7011, 10, -4 }, { 9556, 10, -4 }, { 4564, 10, -4 }, { -35168, 10, -4 }, { -28322, 10, -4 }, { -43856, 10, -4 }, { -46117, 10, -4 }, { -46141, 10, -4 }, { -44289, 10, -4 }, { -67252, 10, -4 }, { -68867, 10, -4 }, { -67786, 10, -4 }, { -69149, 10, -4 }, { 27936, 10, -4 }, { 43019, 10, -4 }, { 42067, 10, -4 }, { 56904, 10, -4 }, { 71982, 10, -4 }, { 73913, 10, -4 }, { 60425, 10, -4 } }, y { { 182, 10, -2 }, { 436, 10, -4 }, { -28642, 10, -4 }, { 27589, 10, -4 }, { -15336, 10, -4 }, { -17492, 10, -4 }, { 627, 10, -3 }, { -3324, 10, -4 }, { -26943, 10, -4 }, { -5347, 10, -4 }, { -29471, 10, -4 }, { -13167, 10, -4 }, { -1566, 10, -4 }, { 4162, 10, -4 }, { 18458, 10, -4 }, { -18457, 10, -4 }, { 5611, 10, -4 }, { 19265, 10, -4 }, { -6412, 10, -4 }, { 222, 10, -3 }, { -369, 10, -3 }, { 13658, 10, -4 }, { 7748, 10, -4 }, { 16423, 10, -4 }, { 29807, 10, -4 }, { 5603, 10, -4 }, { -964, 10, -4 }, { -25384, 10, -4 }, { -35902, 10, -4 }, { 3516, 10, -4 }, { -656, 10, -3 }, { -37827, 10, -4 }, { -32244, 10, -4 }, { -21894, 10, -4 }, { -11192, 10, -4 }, { 11786, 10, -4 }, { -5676, 10, -4 }, { 1896, 10, -3 }, { 26851, 10, -4 }, { 5208, 10, -4 }, { -246, 10, -3 }, { 28893, 10, -4 }, { 1135, 10, -3 }, { 158, 10, -4 }, { -10391, 10, -4 }, { 20381, 10, -4 }, { 929, 10, -3 }, { 39114, 10, -4 }, { 21867, 10, -4 }, { 31273, 10, -4 } }, z { { 8085, 10, -4 }, { -18936, 10, -4 }, { 7653, 10, -4 }, { 2987, 10, -4 }, { -4515, 10, -4 }, { -2262, 10, -4 }, { -8, 10, -2 }, { -2436, 10, -4 }, { 2137, 10, -4 }, { -7813, 10, -4 }, { -3263, 10, -4 }, { 39, 10, -3 }, { -7376, 10, -4 }, { 12919, 10, -4 }, { -7102, 10, -4 }, { 2999, 10, -4 }, { 13537, 10, -4 }, { -5678, 10, -4 }, { 2999, 10, -4 }, { 13919, 10, -4 }, { -7926, 10, -4 }, { 13917, 10, -4 }, { -7928, 10, -4 }, { 2993, 10, -4 }, { -85, 10, -2 }, { -7402, 10, -4 }, { 8283, 10, -4 }, { 12999, 10, -4 }, { 344, 10, -4 }, { -5635, 10, -4 }, { -18715, 10, -4 }, { 2116, 10, -4 }, { -1387, 10, -3 }, { -1443, 10, -4 }, { 11116, 10, -4 }, { 1912, 10, -3 }, { 16822, 10, -4 }, { -17641, 10, -4 }, { -1879, 10, -4 }, { 23934, 10, -4 }, { 8059, 10, -4 }, { -9412, 10, -4 }, { -11398, 10, -4 }, { 22472, 10, -4 }, { -1648, 10, -3 }, { 2245, 10, -3 }, { -16734, 10, -4 }, { -68, 10, -2 }, { -974, 10, -3 }, { -17514, 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 "000BE3AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 758806, 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 { 40598, 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 { "10 15 18113622296217715673", "10670039 82 16415206628588334489", "10693767 8 9006763256017078929", "11720765 8 17846224290201229806", "1200032 147 18260835912640461464", "12390115 104 18341899648564384838", "12403259 415 18114741517171007311", "12596602 18 17530683191222880641", "12616971 3 18200580389962314719", "12788726 201 17632019658600298624", "12892183 10 16081356415309427838", "13540713 5 18267563836802165350", "1361 87 12175337084375116996", "13878862 14 18192690290041174229", "13885169 86 18337960081290967477", "13944108 23 18198910206167121136", "13955234 65 18188205386940083122", "14020679 6 17386009541096863104", "14251740 57 13046216131443387240", "14251751 18 8574444122943819852", "14251764 75 18338799017648150784", "14344974 204 9149806450790895688", "14347332 77 8646774404513685295", "14528608 73 18060410322583900663", "14840074 17 18060703875389040417", "14848178 5 8286200547935575295", "14848178 96 18342733005458402978", "14951699 99 18260275156677031541", "15183329 4 15482676766565621273", "15188451 53 12035722137082279197", "15338160 23 18117001181207084755", "15348495 7 18114184095109625379", "15475509 35 16082205187421840666", "15510800 12 11098117964789642568", "15519825 34 16153999070472744001", "15575132 122 17845656933295286993", "16760501 71 18334861632175804821", "17492 89 9079127661149064306", "19377110 9 15068347829893292918", "20691028 202 18413390930032559121", "21033648 29 18271238434683629376", "21033650 10 14405197136145438547", "21315764 119 13542473042350109953", "21401589 2 18186798118929103971", "22061861 79 10735868470324700793", "22849339 104 14835538350862817181", "23559900 14 17917709050928340814", "270888 7 18411698811617267100", "2748736 6 18411691101887557953", "2838139 119 18411692167060215358", "2916195 48 18334013874493157611", "29717793 49 9583513209811211019", "3178227 256 18189895323595897482", "3472631 163 18202282511081080351", "350125 39 18335697184035864558", "38570 142 18060150837655064074", "465052 167 8286195067546827856", "5104073 3 18186514414854168298", "531348 171 8214139639322332681", "5718773 13 9367083137993147540", "57724786 102 18335976511238718334", "59682541 52 16988577788395162324", "633830 44 18202275892616144206", "636775 72 17763178443159768032", "6697151 62 17249462017168257399", "76465 3 9151181964994019746", "7808743 9 18264202690121829646", "7970288 3 9439135251373256908" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47607, 10, -2 }, { 1801, 10, -2 }, { 326, 10, -2 }, { 126, 10, -2 }, { 97, 10, -1 }, { 56, 10, -2 }, { 11, 10, -2 }, { -1923, 10, -2 }, { 178, 10, -2 }, { -295, 10, -2 }, { -1, 10, -1 }, { 39, 10, -2 }, { -32, 10, -2 }, { -39, 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 { 99477, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 8, 14, 25, 6, 22, 30, 20, 26, 11, 17, 4, 28, 18, 5, 7, 15, 10, 2, 21, 23, 19, 31, 24, 32, 29, 3, 27, 9, 12, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 0.3", "11 0.3", "12 0.33", "13 0.57", "14 0.3", "15 0.3", "16 0.54", "17 0.28", "18 0.28", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.28", "3 -0.57", "4 -0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.81", "6 -0.66", "7 -0.66", "8 0.27", "9 0.27" } }, { 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 { 84, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "6 1 7 14 15 17 18 rings", "6 19 20 21 22 23 24 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 } } }