PC-Compounds ::= { { id { id cid 21600854 }, 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 }, element { o, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 9, 15, 4, 15, 38, 16, 39, 6, 7, 12, 13, 9, 26, 27, 11, 28, 29, 9, 10, 11, 14, 17, 30, 31, 32, 33, 34, 35, 36, 15, 16, 18, 19, 37, 40, 41, 42, 20, 43, 21, 22, 23, 44, 24, 45, 25, 46, 25, 47, 48 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 14, bottom 17, below 30, parity any, type tetrahedral }, planar { left 17, ltop 10, lbottom 37, right 19, rtop 43, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { 3964, 10, -4 }, { 28307, 10, -4 }, { 20604, 10, -4 }, { 10185, 10, -4 }, { 32378, 10, -4 }, { 36811, 10, -4 }, { 24754, 10, -4 }, { 14696, 10, -4 }, { 25763, 10, -4 }, { 335, 10, -3 }, { 13576, 10, -4 }, { 44832, 10, -4 }, { 23561, 10, -4 }, { 7172, 10, -4 }, { 19819, 10, -4 }, { 2079, 10, -4 }, { -9314, 10, -4 }, { -10505, 10, -4 }, { -206, 10, -2 }, { -33253, 10, -4 }, { -33258, 10, -4 }, { -45235, 10, -4 }, { -45243, 10, -4 }, { -57219, 10, -4 }, { -57223, 10, -4 }, { 44866, 10, -4 }, { 41069, 10, -4 }, { 20409, 10, -4 }, { 31478, 10, -4 }, { 1945, 10, -4 }, { 42045, 10, -4 }, { 51478, 10, -4 }, { 50592, 10, -4 }, { 20537, 10, -4 }, { 28998, 10, -4 }, { 14421, 10, -4 }, { -8926, 10, -4 }, { 28357, 10, -4 }, { 7215, 10, -4 }, { -15403, 10, -4 }, { -8454, 10, -4 }, { -17536, 10, -4 }, { -20748, 10, -4 }, { -24159, 10, -4 }, { -45422, 10, -4 }, { -45246, 10, -4 }, { -6655, 10, -3 }, { -66553, 10, -4 } }, y { { 18685, 10, -4 }, { -12659, 10, -4 }, { -35314, 10, -4 }, { -41778, 10, -4 }, { 2437, 10, -3 }, { 9678, 10, -4 }, { 26108, 10, -4 }, { 2624, 10, -4 }, { -364, 10, -4 }, { -7236, 10, -4 }, { 16049, 10, -4 }, { 33417, 10, -4 }, { 28523, 10, -4 }, { -20591, 10, -4 }, { -22205, 10, -4 }, { -3309, 10, -3 }, { -2494, 10, -4 }, { -37819, 10, -4 }, { 95, 10, -4 }, { 4667, 10, -4 }, { 10568, 10, -4 }, { 3097, 10, -4 }, { 14903, 10, -4 }, { 7431, 10, -4 }, { 13335, 10, -4 }, { 7517, 10, -4 }, { 8108, 10, -4 }, { 36166, 10, -4 }, { 24926, 10, -4 }, { -8231, 10, -4 }, { 4397, 10, -3 }, { 30946, 10, -4 }, { 32328, 10, -4 }, { 39026, 10, -4 }, { 27388, 10, -4 }, { 22546, 10, -4 }, { -1413, 10, -4 }, { -39862, 10, -4 }, { -51031, 10, -4 }, { -29929, 10, -4 }, { -46124, 10, -4 }, { -41294, 10, -4 }, { -1338, 10, -4 }, { 12193, 10, -4 }, { -1493, 10, -4 }, { 19545, 10, -4 }, { 621, 10, -3 }, { 1672, 10, -3 } }, z { { 19194, 10, -4 }, { -7673, 10, -4 }, { -9826, 10, -4 }, { -449, 10, -3 }, { -296, 10, -3 }, { -423, 10, -3 }, { 10224, 10, -4 }, { 5357, 10, -4 }, { -1837, 10, -4 }, { 7599, 10, -4 }, { 1196, 10, -3 }, { -285, 10, -3 }, { -14921, 10, -4 }, { 2437, 10, -4 }, { -5571, 10, -4 }, { 2578, 10, -4 }, { 1073, 10, -4 }, { 8882, 10, -4 }, { 7856, 10, -4 }, { 1871, 10, -4 }, { -10768, 10, -4 }, { 8838, 10, -4 }, { -16439, 10, -4 }, { 3168, 10, -4 }, { -9471, 10, -4 }, { 2922, 10, -4 }, { -14235, 10, -4 }, { 10751, 10, -4 }, { 18813, 10, -4 }, { 18452, 10, -4 }, { -1858, 10, -4 }, { 5506, 10, -4 }, { -12109, 10, -4 }, { -14094, 10, -4 }, { -2437, 10, -3 }, { -15668, 10, -4 }, { -974, 10, -3 }, { -14462, 10, -4 }, { -7254, 10, -4 }, { 14663, 10, -4 }, { 15716, 10, -4 }, { 1247, 10, -4 }, { 18637, 10, -4 }, { -16469, 10, -4 }, { 18693, 10, -4 }, { -26258, 10, -4 }, { 859, 10, -3 }, { -1388, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01499A5600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 821049, 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 { 47502, 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 { "10165383 225 18266189494226690305", "10411042 1 17762905363846965378", "105312 117 18192432085435221492", "10675989 125 18341896247024627129", "10693767 8 17844815793682801654", "10871710 139 16746235821216383636", "10930396 42 18046038512621694354", "1100329 8 18411984650682281482", "12293681 160 17845945138069019464", "12730499 353 18410017641469615643", "12769317 202 18411695470006136217", "13009979 54 17128460805174544979", "13533116 47 18272083852474107137", "13583140 156 16082469233030723509", "1813 80 17485651451087822551", "19319366 153 18272085007039490783", "2255824 54 18270114604888167595", "22907989 373 17544188741237796222", "23558518 356 17973158714890893210", "23559900 14 18117271463815065221", "238 59 18410858716035548067", "283562 15 17544485154802819666", "3060560 45 18410855426058807878", "341906 21 16153704281187202877", "46194498 28 18262796260031095629", "474 4 18412263938839409169", "484989 97 18267600154665363922", "495365 180 18412537721535240577", "5281201 14 18263926527951359101", "57527585 21 15478765984527324848", "6287921 2 18261119560601702629", "6442390 28 18337672052436372919", "7471813 234 17914607255178592331", "7808743 9 17972600162878708700" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49368, 10, -2 }, { 961, 10, -2 }, { 489, 10, -2 }, { 133, 10, -2 }, { 136, 10, -1 }, { 5, 10, 0 }, { 2, 10, -2 }, { -969, 10, -2 }, { -233, 10, -2 }, { -45, 10, -1 }, { -71, 10, -2 }, { 33, 10, -2 }, { -59, 10, -2 }, { 124, 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 { 1080385, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 268, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 11, 8, 2, 10, 6, 12, 4, 3, 9, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.41", "11 0.49", "14 -0.12", "15 0.49", "16 -0.04", "17 -0.29", "18 0.14", "19 -0.18", "2 -0.62", "20 0.03", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.45", "37 0.15", "38 0.4", "39 0.4", "4 -0.5", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "6 0.14", "7 0.06", "8 -0.12", "9 0.03" } }, { 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 { 32, 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 { "9", "1 1 acceptor", "1 3 donor", "1 4 donor", "3 2 3 15 cation", "3 5 12 13 hydrophobe", "5 3 4 14 15 16 rings", "6 2 8 9 10 14 15 rings", "6 20 21 22 23 24 25 rings", "6 5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }