PC-Compounds ::= { { id { id cid 60592421 }, 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 }, element { br, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 17, 12, 7, 8, 23, 6, 12, 27, 7, 9, 7, 10, 22, 9, 11, 13, 24, 25, 26, 15, 28, 14, 16, 29, 17, 18, 16, 30, 31, 19, 20, 32, 21, 33, 21, 34, 35 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 22, parity any, 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 }, conformers { { x { { 46697, 10, -4 }, { 22777, 10, -4 }, { -24865, 10, -4 }, { 8084, 10, -4 }, { -21064, 10, -4 }, { -3165, 10, -4 }, { -16224, 10, -4 }, { -36025, 10, -4 }, { -33408, 10, -4 }, { -1401, 10, -4 }, { -47822, 10, -4 }, { 20166, 10, -4 }, { -43021, 10, -4 }, { 30687, 10, -4 }, { -57279, 10, -4 }, { -54942, 10, -4 }, { 4277, 10, -3 }, { 28165, 10, -4 }, { 52332, 10, -4 }, { 37728, 10, -4 }, { 49811, 10, -4 }, { -2336, 10, -4 }, { -23347, 10, -4 }, { 8104, 10, -4 }, { -951, 10, -3 }, { -1498, 10, -4 }, { 7005, 10, -4 }, { -49613, 10, -4 }, { -413, 10, -2 }, { -66625, 10, -4 }, { -62484, 10, -4 }, { 18825, 10, -4 }, { 61806, 10, -4 }, { 35771, 10, -4 }, { 57256, 10, -4 } }, y { { 19017, 10, -4 }, { 17404, 10, -4 }, { 7579, 10, -4 }, { 5767, 10, -4 }, { 2175, 10, -4 }, { 14931, 10, -4 }, { 8175, 10, -4 }, { 74, 10, -3 }, { -2526, 10, -4 }, { 26767, 10, -4 }, { -2764, 10, -4 }, { 7918, 10, -4 }, { -9712, 10, -4 }, { -2181, 10, -4 }, { -9912, 10, -4 }, { -13336, 10, -4 }, { 1187, 10, -4 }, { -15405, 10, -4 }, { -8669, 10, -4 }, { -25261, 10, -4 }, { -21894, 10, -4 }, { 1917, 10, -3 }, { 11469, 10, -4 }, { 31932, 10, -4 }, { 3403, 10, -3 }, { 23332, 10, -4 }, { -2164, 10, -4 }, { -96, 10, -4 }, { -12419, 10, -4 }, { -12856, 10, -4 }, { -18896, 10, -4 }, { -18198, 10, -4 }, { -6239, 10, -4 }, { -35556, 10, -4 }, { -29569, 10, -4 } }, z { { -8391, 10, -4 }, { 13064, 10, -4 }, { 1044, 10, -3 }, { -563, 10, -4 }, { -10781, 10, -4 }, { 101, 10, -3 }, { -137, 10, -4 }, { 6348, 10, -4 }, { -6929, 10, -4 }, { -8723, 10, -4 }, { 12923, 10, -4 }, { 5713, 10, -4 }, { -14235, 10, -4 }, { 2882, 10, -4 }, { 55, 10, -2 }, { -7839, 10, -4 }, { -3218, 10, -4 }, { 6534, 10, -4 }, { -5666, 10, -4 }, { 4085, 10, -4 }, { -2016, 10, -4 }, { 11113, 10, -4 }, { 19653, 10, -4 }, { -7013, 10, -4 }, { -7507, 10, -4 }, { -19131, 10, -4 }, { -6827, 10, -4 }, { 23276, 10, -4 }, { -24604, 10, -4 }, { 1021, 10, -3 }, { -13349, 10, -4 }, { 11344, 10, -4 }, { -1041, 10, -3 }, { 6938, 10, -4 }, { -3919, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C912500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 452001, 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 { 40703, 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 { "10319926 262 15339126753663403543", "10928967 22 18271796896164942902", "12107183 9 17913220754041982593", "12236239 1 18202569496922908985", "12553582 1 18341602699036498726", "12596602 18 17060336340138279642", "12633257 1 16988841687521431485", "13103583 49 17703518722537968025", "13167823 11 18202563994827047219", "13402501 40 18114472222780057819", "13533116 47 18200590423290196113", "13544653 18 18334576832498716301", "13551218 46 18131072597738368871", "13583140 156 15554155957325901561", "13675066 3 13901906708910322044", "13685833 64 18260554446079618395", "13955234 65 18269834388463735616", "1420 369 18341610399696738507", "14386348 63 17894917347151354403", "14576447 43 18336547123724947646", "14767858 380 18262533554483318884", "15188451 53 15984523590862189871", "15348495 7 13398622879119974271", "15537594 2 18271807959889401230", "17492 89 18194683658090432518", "17844677 252 18334299746889073949", "17857418 61 18201996629658003007", "17870717 6 17022621975352407195", "17959699 21 10737274745612379647", "1813 80 18340781380861952541", "18222031 100 18409441509792356493", "19784866 240 18411701024073999015", "20028762 73 17774995812907533455", "20281475 54 18341892957279475464", "20645477 70 18187363238130770032", "20871999 31 17240762848371526021", "21065198 48 17917713526214996529", "2215653 11 18259976085910158975", "22950370 63 18413674599357256089", "235170 7 16805599235578503926", "23522609 53 17984735356560562201", "23559900 14 18188770694872305897", "23596394 208 17749103375013770922", "239999 70 17603866736875796912", "2767999 5 8142084247468867367", "2838139 119 10953457440141683663", "2871803 45 18113616759820189794", "2916195 48 9655570808043626183", "3004659 81 18113052714718757538", "312423 11 18339089189970688952", "314194 84 18411422846925283259", "3411729 13 16414339251922834728", "345986 75 17988921128717915387", "3472631 163 11241970369676026371", "34797466 226 16515694376342474599", "351380 3 18272932726041012871", "3737641 26 18057049003985411942", "4259306 186 18334293149787385551", "46194498 28 17168708660184525325", "465052 167 18201723959301056366", "5104073 3 18200869570310373368", "5924683 9 13757771764407021989", "7970288 3 18412259532467643111", "8509985 295 9943528484058411302", "960060 61 18260546731774925388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4173, 10, -1 }, { 143, 10, -1 }, { 241, 10, -2 }, { 117, 10, -2 }, { 585, 10, -2 }, { 11, 10, -2 }, { 2, 10, -2 }, { -727, 10, -2 }, { 147, 10, -2 }, { -319, 10, -2 }, { 21, 10, -2 }, { 93, 10, -2 }, { 7, 10, -2 }, { -62, 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 { 896176, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 236, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 53, 52, 42, 40, 22, 33, 24, 32, 13, 48, 58, 51, 45, 15, 43, 25, 46, 12, 55, 17, 27, 8, 9, 56, 5, 18, 44, 10, 34, 16, 31, 26, 2, 4, 57, 47, 11, 41, 49, 19, 54, 23, 28, 21, 50, 39, 29, 20, 38, 35, 7, 3, 14, 37, 6, 30, 36 } } } } }, 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 -0.11", "11 -0.15", "12 0.54", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "23 0.27", "27 0.37", "28 0.15", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.73", "5 -0.57", "6 0.48", "7 0.01", "8 -0.15", "9 0.23" } }, { 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 3 5 7 cation", "5 3 5 7 8 9 rings", "6 14 17 18 19 20 21 rings", "6 8 9 11 13 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }