PC-Compounds ::= { { id { id cid 58797621 }, 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 }, element { s, s, o, o, n, n, n, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 14, 16, 17, 18, 12, 15, 15, 8, 9, 10, 11, 13, 16, 17, 19, 12, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 15, 38, 39, 40, 17, 19, 20, 22, 21, 41, 23, 24, 23, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, 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, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 15, bottom 14, below 38, 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 }, conformers { { x { { -559, 10, -4 }, { -28414, 10, -4 }, { 35306, 10, -4 }, { 18434, 10, -4 }, { 68592, 10, -4 }, { 73, 10, -4 }, { -29437, 10, -4 }, { 58549, 10, -4 }, { 69145, 10, -4 }, { 82354, 10, -4 }, { 64323, 10, -4 }, { 44802, 10, -4 }, { 13567, 10, -4 }, { 13394, 10, -4 }, { 22402, 10, -4 }, { -7585, 10, -4 }, { -21616, 10, -4 }, { -43272, 10, -4 }, { -41895, 10, -4 }, { -55281, 10, -4 }, { -66059, 10, -4 }, { -52944, 10, -4 }, { -64928, 10, -4 }, { -78953, 10, -4 }, { 61819, 10, -4 }, { 58642, 10, -4 }, { 77676, 10, -4 }, { 60037, 10, -4 }, { 7053, 10, -3 }, { 81766, 10, -4 }, { 89479, 10, -4 }, { 85222, 10, -4 }, { 72681, 10, -4 }, { 62036, 10, -4 }, { 55753, 10, -4 }, { 41441, 10, -4 }, { 44509, 10, -4 }, { 17188, 10, -4 }, { 11228, 10, -4 }, { 22596, 10, -4 }, { -56121, 10, -4 }, { -52166, 10, -4 }, { -73343, 10, -4 }, { -79042, 10, -4 }, { -80434, 10, -4 }, { -8748, 10, -3 } }, y { { 21104, 10, -4 }, { -5317, 10, -4 }, { 5482, 10, -4 }, { -10153, 10, -4 }, { -7576, 10, -4 }, { 6223, 10, -4 }, { 9225, 10, -4 }, { 2439, 10, -4 }, { -19754, 10, -4 }, { -1112, 10, -4 }, { -11876, 10, -4 }, { -3941, 10, -4 }, { 11962, 10, -4 }, { 24151, 10, -4 }, { 1031, 10, -4 }, { 10015, 10, -4 }, { 5423, 10, -4 }, { -5076, 10, -4 }, { 3284, 10, -4 }, { -11801, 10, -4 }, { -9976, 10, -4 }, { 4952, 10, -4 }, { -1713, 10, -4 }, { -16998, 10, -4 }, { 5491, 10, -4 }, { 11325, 10, -4 }, { -25885, 10, -4 }, { -25695, 10, -4 }, { -16373, 10, -4 }, { 7579, 10, -4 }, { -8424, 10, -4 }, { 1946, 10, -4 }, { -1729, 10, -3 }, { -2952, 10, -4 }, { -18633, 10, -4 }, { -7005, 10, -4 }, { -12543, 10, -4 }, { 14671, 10, -4 }, { 33178, 10, -4 }, { 25746, 10, -4 }, { -18263, 10, -4 }, { 11381, 10, -4 }, { -344, 10, -4 }, { -2674, 10, -3 }, { -18542, 10, -4 }, { -11134, 10, -4 } }, z { { -8289, 10, -4 }, { 13357, 10, -4 }, { 5739, 10, -4 }, { 3604, 10, -4 }, { -4943, 10, -4 }, { 13021, 10, -4 }, { -7919, 10, -4 }, { 574, 10, -4 }, { 4169, 10, -4 }, { -5612, 10, -4 }, { -18904, 10, -4 }, { 932, 10, -4 }, { 11762, 10, -4 }, { 2703, 10, -4 }, { 6581, 10, -4 }, { 3294, 10, -4 }, { 1912, 10, -4 }, { 4613, 10, -4 }, { -651, 10, -3 }, { 7393, 10, -4 }, { -1306, 10, -4 }, { -1514, 10, -3 }, { -12433, 10, -4 }, { 1406, 10, -4 }, { 10586, 10, -4 }, { -5853, 10, -4 }, { 1084, 10, -4 }, { 3112, 10, -4 }, { 1448, 10, -3 }, { -12232, 10, -4 }, { -9547, 10, -4 }, { 4493, 10, -4 }, { -2346, 10, -3 }, { -24804, 10, -4 }, { -18345, 10, -4 }, { -9008, 10, -4 }, { 768, 10, -3 }, { 21748, 10, -4 }, { 8506, 10, -4 }, { -2975, 10, -4 }, { 16085, 10, -4 }, { -23863, 10, -4 }, { -1918, 10, -3 }, { -3582, 10, -4 }, { 12149, 10, -4 }, { -2184, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03812E3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 589591, 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 { 35603, 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 { "10066227 49 18041837295381168538", "10076449 9 17894638067377614105", "10299344 5 16272209700120653534", "10670039 82 16443337668466915781", "11315181 36 18260832600883234609", "12011746 2 18334292071882411259", "12236239 1 16773794840228246665", "12516196 113 18202561783103811712", "12596602 18 13973962091409637246", "13533116 47 17560515200942755752", "13540713 4 17243311692181396497", "13540713 5 12965688015694718632", "13668630 136 18342738542061773907", "13673619 4 18131067130366320272", "13685833 64 18131351920767074226", "13885169 127 18131354073052553265", "13968360 50 17167858635229411002", "14123256 10 18040435490768646698", "14123256 34 18342458149136967631", "14251764 18 14333404567000358604", "14849402 71 14763767754976769770", "14931854 50 17531237353778488187", "15183329 4 16660361472090039100", "15461852 350 10953749902087537961", "15510800 12 18131084730968369222", "15716309 27 16630525145885690641", "1577012 14 15574703665381279989", "15979999 66 17967252026863190524", "16994733 274 13190332465890304893", "18335252 114 13695582265632188262", "18335252 98 18131634474814616086", "18681886 176 17386002918441778445", "19784866 240 18273500087068187673", "20105231 36 17603873334526157459", "20157964 124 13045937993920171760", "2026 5 18341894060875840919", "20554085 129 11891331002238737740", "21150785 3 15574712513187898691", "21267235 1 18408041836412782657", "21344244 181 17988931055058171606", "21365058 113 18334577975108444509", "21403212 168 9007061249574841884", "21637258 2 17774997973454573168", "21792961 116 17458631094558020608", "22224240 67 11024106542752111537", "2297311 6 18040430006628419685", "23035841 295 17561080315068862423", "23198884 109 15864069858302900219", "23559900 14 18188485908417963129", "246663 6 18202567288792832015", "2767999 5 12251904798085002438", "2838139 119 12829208888660430590", "3004659 81 17749104512932528776", "312425 54 14548724115348635206", "437815 12 18411136948312053921", "465052 167 18130788987909321092", "5104073 3 12175084097836702735", "5758199 1 8214144053430517169", "58902169 19 15574718019320725902", "59682541 35 17632568354585834058", "59755656 215 18334857195427420618", "636775 72 10015600406704337947", "636775 8 18336273408963213958", "9953998 17 12895351101608764311", "999808 66 18272655662280662359" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47493, 10, -2 }, { 2362, 10, -2 }, { 182, 10, -2 }, { 131, 10, -2 }, { 1567, 10, -2 }, { 44, 10, -2 }, { -28, 10, -2 }, { -1497, 10, -2 }, { -75, 10, -1 }, { 45, 10, -2 }, { 1, 10, -2 }, { -3, 10, -2 }, { -1, 10, -2 }, { 125, 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 { 975057, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2794, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 112, 73, 19, 56, 62, 77, 111, 11, 87, 88, 8, 72, 81, 78, 41, 63, 102, 49, 83, 90, 65, 28, 37, 68, 25, 52, 64, 34, 27, 99, 32, 4, 46, 31, 79, 76, 80, 29, 57, 51, 86, 61, 69, 24, 71, 95, 20, 12, 67, 60, 106, 15, 17, 54, 14, 75, 33, 94, 89, 101, 58, 3, 50, 96, 2, 42, 26, 30, 91, 84, 13, 10, 22, 6, 35, 40, 104, 55, 107, 59, 5, 7, 74, 9, 100, 38, 82, 105, 110, 70, 45, 93, 103, 53, 44, 66, 36, 23, 16, 85, 108, 48, 109, 97, 21, 43, 18, 92, 47, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.37", "10 0.5", "11 0.5", "12 0.28", "13 0.31", "14 0.23", "15 0.66", "16 0.68", "17 0.29", "18 0.04", "19 0.23", "2 -0.08", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "3 -0.43", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "5 -1.01", "6 -0.7", "7 -0.57", "8 0.5", "9 0.5" } }, { 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 { 66, 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 { "7", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 acceptor", "5 1 6 13 14 16 rings", "5 2 7 17 18 19 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 24, 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 1 } } }