PC-Compounds ::= { { id { id cid 1116759 }, 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 }, element { cl, cl, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 20, 24, 12, 19, 18, 19, 9, 10, 25, 10, 11, 8, 18, 19, 11, 13, 12, 14, 26, 27, 15, 28, 16, 29, 16, 30, 31, 18, 20, 21, 22, 23, 32, 24, 33, 24, 34 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 54125, 10, -4 }, { 67972, 10, -4 }, { -10127, 10, -4 }, { 14038, 10, -4 }, { -36437, 10, -4 }, { -36451, 10, -4 }, { 27954, 10, -4 }, { 15012, 10, -4 }, { -49486, 10, -4 }, { -29042, 10, -4 }, { -49234, 10, -4 }, { -1449, 10, -3 }, { -61134, 10, -4 }, { -61221, 10, -4 }, { -72972, 10, -4 }, { -73037, 10, -4 }, { 37024, 10, -4 }, { 26902, 10, -4 }, { 7719, 10, -4 }, { 49758, 10, -4 }, { 34021, 10, -4 }, { 59312, 10, -4 }, { 43573, 10, -4 }, { 56219, 10, -4 }, { -32941, 10, -4 }, { -10184, 10, -4 }, { -9828, 10, -4 }, { -61058, 10, -4 }, { -61378, 10, -4 }, { -82296, 10, -4 }, { -82396, 10, -4 }, { 24291, 10, -4 }, { 69179, 10, -4 }, { 41031, 10, -4 } }, y { { 19267, 10, -4 }, { -32068, 10, -4 }, { 19161, 10, -4 }, { 6565, 10, -4 }, { -3317, 10, -4 }, { -408, 10, -4 }, { 23847, 10, -4 }, { 287, 10, -2 }, { -4925, 10, -4 }, { -639, 10, -4 }, { -3061, 10, -4 }, { 1625, 10, -4 }, { -7763, 10, -4 }, { -405, 10, -3 }, { -8714, 10, -4 }, { -6892, 10, -4 }, { 79, 10, -3 }, { 10891, 10, -4 }, { 18243, 10, -4 }, { 347, 10, -3 }, { -12193, 10, -4 }, { -6657, 10, -4 }, { -22319, 10, -4 }, { -19552, 10, -4 }, { -3993, 10, -4 }, { -431, 10, -3 }, { -1768, 10, -4 }, { -9172, 10, -4 }, { -2652, 10, -4 }, { -10912, 10, -4 }, { -7692, 10, -4 }, { -14678, 10, -4 }, { -4529, 10, -4 }, { -32318, 10, -4 } }, z { { -9472, 10, -4 }, { -1591, 10, -4 }, { 2239, 10, -4 }, { 1308, 10, -4 }, { 1006, 10, -3 }, { -11976, 10, -4 }, { 4151, 10, -4 }, { 4397, 10, -4 }, { 6164, 10, -4 }, { -1123, 10, -4 }, { -763, 10, -3 }, { -323, 10, -4 }, { 13304, 10, -4 }, { -14894, 10, -4 }, { 5914, 10, -4 }, { -7933, 10, -4 }, { 127, 10, -3 }, { 2329, 10, -4 }, { 2712, 10, -4 }, { -3936, 10, -4 }, { 559, 10, -3 }, { -4806, 10, -4 }, { 4721, 10, -4 }, { -476, 10, -4 }, { 19528, 10, -4 }, { 7822, 10, -4 }, { -9641, 10, -4 }, { 24052, 10, -4 }, { -25656, 10, -4 }, { 11056, 10, -4 }, { -13403, 10, -4 }, { 9774, 10, -4 }, { -8866, 10, -4 }, { 8144, 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 "00110A5700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 426388, 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 { 30555, 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 { "10299344 5 18202006533599178631", "10319926 262 14764349362083143701", "10673678 19 17315372559722960436", "10753850 27 18411696556917660058", "117089 54 17982177721465080918", "12107183 9 18128265493445676697", "12236239 1 17560803277484393473", "12516196 113 18272368680839263168", "12592606 108 18343861135323911679", "12760667 363 18413107239010407633", "13402501 40 18186242835597989403", "13533116 47 18343581875695809584", "13540713 5 18268731436873474192", "13673619 4 18259984846899722460", "13685833 64 18409730664133454915", "13782708 43 18187076274281099367", "13914758 101 18201999907593801537", "13955234 65 18199183082693431536", "14251764 18 17704072927600656365", "14565420 104 17057785581269544256", "14931854 50 17750239119213217826", "15183329 4 17749104457382582977", "15188451 53 17131827651485984289", "15352257 5 18187367679333286875", "15519825 34 14979088376760329821", "15537594 2 18343301508894170078", "17134984 74 17530965782933377370", "20028762 73 17917707994076112718", "20567600 75 18113612400802833541", "21033650 10 16009308678274413196", "21267235 1 18341055125693822598", "21365058 113 17603873321003075629", "21682296 61 18409731755772709119", "22061861 79 18259980487987711311", "221357 26 18334009484445951744", "2215653 11 18259980492293279963", "22956985 138 17128757690942625854", "2297311 6 17095240333384588701", "2303208 19 17822014246357730227", "23081809 10 18273502273201292513", "23522609 53 18055665942716893513", "23559900 14 18261672696570780401", "23569943 247 18340767049168411651", "25269216 80 14707510108728104227", "270888 7 8718528520626198266", "2748736 6 8286198340280577214", "3004659 81 18113616760078639554", "3014965 18 18410290320079179213", "314194 84 18341896303116781010", "3411729 13 15768633460583332984", "345986 75 17988638554087262560", "3472631 163 11530774690796976682", "34797466 226 16878229756768105149", "351380 3 18202562882150929767", "406291 66 18267583508195408102", "4073 2 18193838381996614265", "439807 62 18261112937187014718", "46194498 28 17530682151846193484", "465052 167 18343586239630242286", "5104073 3 18059855013773399744", "531348 171 18343294865518734037", "54039377 194 18341897326000168494", "5718773 13 18265612083820120354", "7970288 3 18342171121032106062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4757, 10, -1 }, { 2211, 10, -2 }, { 269, 10, -2 }, { 105, 10, -2 }, { 1764, 10, -2 }, { 17, 10, -2 }, { 13, 10, -2 }, { -1443, 10, -2 }, { 291, 10, -2 }, { -64, 10, -1 }, { -23, 10, -2 }, { 143, 10, -2 }, { -8, 10, -2 }, { -15, 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 { 1024297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2669, 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, 24, 17, 60, 57, 66, 29, 3, 31, 8, 70, 51, 30, 71, 59, 18, 26, 55, 48, 52, 35, 27, 53, 33, 16, 5, 37, 34, 67, 7, 2, 19, 50, 12, 6, 20, 10, 9, 56, 46, 49, 23, 58, 72, 40, 63, 32, 68, 65, 43, 4, 69, 22, 61, 45, 13, 54, 42, 11, 28, 25, 44, 41, 62, 64, 21, 36, 47, 39, 38, 14, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.01", "11 0.23", "12 0.41", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.05", "18 0.43", "19 0.53", "2 -0.18", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 0.27", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.28", "5 0.03", "6 -0.57", "7 -0.34", "8 -0.34", "9 -0.15" } }, { 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 { 4, 10, 0 } }, { 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 { "6", "1 5 donor", "3 5 6 10 cation", "5 4 7 8 18 19 rings", "5 5 6 9 10 11 rings", "6 17 20 21 22 23 24 rings", "6 9 11 13 14 15 16 rings" } } }, count { heavy-atom 24, 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 } } }