PC-Compounds ::= { { id { id cid 61996664 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 8, 19, 7, 5, 7, 10, 9, 34, 35, 9, 11, 7, 8, 12, 13, 14, 21, 22, 23, 15, 24, 16, 25, 17, 26, 18, 27, 18, 28, 17, 29, 30, 31, 20, 32, 33, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { -21203, 10, -4 }, { 429, 10, -4 }, { 6478, 10, -4 }, { 26655, 10, -4 }, { 2056, 10, -3 }, { -16692, 10, -4 }, { -2608, 10, -4 }, { -25524, 10, -4 }, { 30257, 10, -4 }, { 1743, 10, -4 }, { 24341, 10, -4 }, { -21317, 10, -4 }, { -38981, 10, -4 }, { 43734, 10, -4 }, { 37818, 10, -4 }, { -34774, 10, -4 }, { -43607, 10, -4 }, { 47515, 10, -4 }, { -22881, 10, -4 }, { -11942, 10, -4 }, { -2227, 10, -4 }, { 9859, 10, -4 }, { -6187, 10, -4 }, { 16914, 10, -4 }, { -14528, 10, -4 }, { -46003, 10, -4 }, { 51396, 10, -4 }, { 40764, 10, -4 }, { -38376, 10, -4 }, { -54089, 10, -4 }, { 58009, 10, -4 }, { -22498, 10, -4 }, { -32654, 10, -4 }, { 33846, 10, -4 }, { 16955, 10, -4 }, { -13045, 10, -4 }, { -2087, 10, -4 }, { -12164, 10, -4 } }, y { { 17115, 10, -4 }, { -3248, 10, -4 }, { -2938, 10, -4 }, { -21405, 10, -4 }, { -623, 10, -4 }, { -6432, 10, -4 }, { -4073, 10, -4 }, { 4221, 10, -4 }, { -9688, 10, -4 }, { -4088, 10, -4 }, { 10881, 10, -4 }, { -19556, 10, -4 }, { 1751, 10, -4 }, { -725, 10, -3 }, { 13321, 10, -4 }, { -22027, 10, -4 }, { -11374, 10, -4 }, { 4255, 10, -4 }, { 25348, 10, -4 }, { 3581, 10, -3 }, { -1414, 10, -3 }, { -2076, 10, -4 }, { 3196, 10, -4 }, { 18087, 10, -4 }, { -2794, 10, -3 }, { 9941, 10, -4 }, { -14228, 10, -4 }, { 22289, 10, -4 }, { -32245, 10, -4 }, { -13299, 10, -4 }, { 6158, 10, -4 }, { 19455, 10, -4 }, { 30266, 10, -4 }, { -27939, 10, -4 }, { -24145, 10, -4 }, { 42445, 10, -4 }, { 31055, 10, -4 }, { 41827, 10, -4 } }, z { { 3544, 10, -4 }, { 19198, 10, -4 }, { -3634, 10, -4 }, { -12319, 10, -4 }, { -1009, 10, -4 }, { 4364, 10, -4 }, { 7218, 10, -4 }, { 2616, 10, -4 }, { -5292, 10, -4 }, { -1752, 10, -3 }, { 5914, 10, -4 }, { 3399, 10, -4 }, { -97, 10, -4 }, { -2652, 10, -4 }, { 8554, 10, -4 }, { 686, 10, -4 }, { -1062, 10, -4 }, { 4271, 10, -4 }, { -7978, 10, -4 }, { -8198, 10, -4 }, { -19191, 10, -4 }, { -24573, 10, -4 }, { -1929, 10, -3 }, { 9243, 10, -4 }, { 474, 10, -3 }, { -1395, 10, -4 }, { -5932, 10, -4 }, { 13926, 10, -4 }, { -62, 10, -4 }, { -3155, 10, -4 }, { 6322, 10, -4 }, { -17214, 10, -4 }, { -7396, 10, -4 }, { -15139, 10, -4 }, { -12994, 10, -4 }, { -1682, 10, -3 }, { -8639, 10, -4 }, { 948, 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 "03B1FE7800000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971531, 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 { 30446, 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 18410580621340316122", "10498660 4 18188761761060813717", "10608611 8 18341331106832270688", "10646746 165 18336544924221546712", "11370993 70 18413387657088280798", "11595378 159 17822282453500345288", "12107183 9 17611734618787905408", "12173636 292 18263640671859950239", "12236239 1 17313380145541692363", "12403259 226 18413666924561947616", "12403814 3 18060133275860858047", "12670546 56 18334566928478029778", "13296909 8 18260265235402713949", "13583140 156 18200867392688094278", "14289901 80 18261116274835429234", "15375462 6 18342459261443924062", "15961568 22 18188491419009100068", "17349148 13 17022621991783209906", "17357779 13 18338781408161119645", "18186145 218 18129670698937714930", "19049666 15 18267587892738903598", "192875 21 17676773153304948693", "19433438 38 18342738503343667362", "200 152 17346882260080901059", "20344682 1 18059856203373364375", "20510252 161 18410854318015371729", "20600515 1 18269290087500464517", "20645477 56 18338522928365211545", "20645477 70 17489312945425921622", "20693207 138 17986410918028681302", "21524375 3 17465100440814516065", "22182937 141 18127132978835712041", "23402539 116 18411693314333486975", "23557571 272 18411139134407956193", "23559900 14 18342175540500212218", "3268164 11 18114454609060381309", "351380 180 18411696608219825648", "4028521 119 18260541195831268445", "4214541 1 18412827958471815402", "5104073 3 18272091591082288698", "6913067 236 18129078177944556530", "81228 2 18262533532370451329", "9709674 26 18342465845618888910", "9925002 15 17123661831929375221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 858, 10, -2 }, { 273, 10, -2 }, { 117, 10, -2 }, { 409, 10, -2 }, { 23, 10, -1 }, { -8, 10, -2 }, { -18, 10, -1 }, { 48, 10, -2 }, { -211, 10, -2 }, { -8, 10, -1 }, { 37, 10, -2 }, { -6, 10, -2 }, { 117, 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 { 826382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2167, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 14, 20, 32, 40, 19, 5, 1, 45, 38, 15, 28, 21, 7, 30, 35, 9, 41, 51, 31, 27, 8, 25, 16, 34, 17, 39, 36, 50, 4, 11, 37, 18, 23, 44, 43, 42, 22, 46, 24, 29, 26, 33, 47, 3, 10, 49, 2, 13, 12, 48 } } } } }, 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 -0.36", "10 0.3", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.57", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "34 0.4", "35 0.4", "4 -0.9", "5 0.12", "6 0.09", "7 0.54", "8 0.08", "9 0.1" } }, { 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 { 5, 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 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "6 5 9 11 14 15 18 rings", "6 6 8 12 13 16 17 rings" } } }, count { heavy-atom 20, 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 } } }