PC-Compounds ::= { { id { id cid 24686235 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { s, o, o, n, n, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 21, 15, 27, 30, 32, 8, 9, 12, 10, 11, 13, 12, 23, 18, 23, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 15, 17, 16, 18, 19, 20, 21, 22, 41, 24, 42, 25, 26, 43, 24, 44, 45, 46, 28, 47, 29, 48, 31, 49, 50, 30, 51, 30, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 52747, 10, -4 }, { -37842, 10, -4 }, { 16817, 10, -4 }, { 5259, 10, -4 }, { -22805, 10, -4 }, { 10078, 10, -4 }, { 32539, 10, -4 }, { -1776, 10, -4 }, { -1487, 10, -4 }, { -15742, 10, -4 }, { -15473, 10, -4 }, { 14493, 10, -4 }, { -36783, 10, -4 }, { 28094, 10, -4 }, { -44103, 10, -4 }, { 35601, 10, -4 }, { -43387, 10, -4 }, { 36398, 10, -4 }, { -58025, 10, -4 }, { 30756, 10, -4 }, { 49062, 10, -4 }, { -57309, 10, -4 }, { 19271, 10, -4 }, { -64628, 10, -4 }, { 30085, 10, -4 }, { 26733, 10, -4 }, { -41101, 10, -4 }, { 25392, 10, -4 }, { 22038, 10, -4 }, { 2137, 10, -3 }, { -29144, 10, -4 }, { 12869, 10, -4 }, { -2595, 10, -4 }, { 3826, 10, -4 }, { 4205, 10, -4 }, { -238, 10, -3 }, { -21188, 10, -4 }, { -14922, 10, -4 }, { -20593, 10, -4 }, { -1462, 10, -3 }, { -38026, 10, -4 }, { -63863, 10, -4 }, { 57, 10, -1 }, { -62452, 10, -4 }, { 1547, 10, -3 }, { -75466, 10, -4 }, { 33163, 10, -4 }, { 27188, 10, -4 }, { -49638, 10, -4 }, { -43757, 10, -4 }, { 24889, 10, -4 }, { 19069, 10, -4 }, { -31336, 10, -4 }, { -20485, 10, -4 }, { -26252, 10, -4 }, { 4355, 10, -4 }, { 21306, 10, -4 }, { 9518, 10, -4 } }, y { { 22444, 10, -4 }, { -11875, 10, -4 }, { -48161, 10, -4 }, { 875, 10, -3 }, { 7906, 10, -4 }, { 316, 10, -2 }, { 3978, 10, -3 }, { 74, 10, -2 }, { 1918, 10, -4 }, { 13532, 10, -4 }, { 7935, 10, -4 }, { 18864, 10, -4 }, { 8536, 10, -4 }, { 1602, 10, -3 }, { -1375, 10, -4 }, { 3847, 10, -4 }, { 19198, 10, -4 }, { 269, 10, -2 }, { -624, 10, -4 }, { -9557, 10, -4 }, { 5902, 10, -4 }, { 19949, 10, -4 }, { 41169, 10, -4 }, { 10039, 10, -4 }, { -14739, 10, -4 }, { -17344, 10, -4 }, { -24931, 10, -4 }, { -27707, 10, -4 }, { -30314, 10, -4 }, { -35495, 10, -4 }, { -34007, 10, -4 }, { -55564, 10, -4 }, { -3248, 10, -4 }, { 12184, 10, -4 }, { 2789, 10, -4 }, { -876, 10, -3 }, { 11412, 10, -4 }, { 24417, 10, -4 }, { 2419, 10, -4 }, { 18315, 10, -4 }, { 27184, 10, -4 }, { -8217, 10, -4 }, { -1444, 10, -4 }, { 28271, 10, -4 }, { 51309, 10, -4 }, { 10641, 10, -4 }, { -8794, 10, -4 }, { -13444, 10, -4 }, { -2875, 10, -3 }, { -24718, 10, -4 }, { -31688, 10, -4 }, { -35805, 10, -4 }, { -44165, 10, -4 }, { -30216, 10, -4 }, { -34362, 10, -4 }, { -50885, 10, -4 }, { -57263, 10, -4 }, { -65398, 10, -4 } }, z { { -5575, 10, -4 }, { -1053, 10, -3 }, { 7208, 10, -4 }, { 2606, 10, -4 }, { 2554, 10, -4 }, { -565, 10, -4 }, { -4619, 10, -4 }, { 15364, 10, -4 }, { -8464, 10, -4 }, { 14176, 10, -4 }, { -10234, 10, -4 }, { 203, 10, -4 }, { 2039, 10, -4 }, { -1401, 10, -4 }, { -4501, 10, -4 }, { -113, 10, -3 }, { 8145, 10, -4 }, { -3758, 10, -4 }, { -4933, 10, -4 }, { 1016, 10, -4 }, { -3248, 10, -4 }, { 7711, 10, -4 }, { -2903, 10, -4 }, { 1173, 10, -4 }, { 1395, 10, -3 }, { -9835, 10, -4 }, { -5812, 10, -4 }, { 16033, 10, -4 }, { -7752, 10, -4 }, { 5183, 10, -4 }, { -7768, 10, -4 }, { -4332, 10, -4 }, { 17886, 10, -4 }, { 23484, 10, -4 }, { -17791, 10, -4 }, { -6134, 10, -4 }, { 23458, 10, -4 }, { 13089, 10, -4 }, { -18169, 10, -4 }, { -13709, 10, -4 }, { 13193, 10, -4 }, { -10064, 10, -4 }, { -3563, 10, -4 }, { 12429, 10, -4 }, { -3474, 10, -4 }, { 812, 10, -4 }, { 2252, 10, -3 }, { -19977, 10, -4 }, { -11514, 10, -4 }, { 4831, 10, -4 }, { 2613, 10, -3 }, { -16621, 10, -4 }, { -4363, 10, -4 }, { -2235, 10, -4 }, { -18324, 10, -4 }, { -9393, 10, -4 }, { -11107, 10, -4 }, { -874, 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 "0178AE9B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1325154, 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 { 55908, 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 { "1100329 8 18193829565278068258", "11007060 377 17980208805255559408", "11135926 11 18408877426136315982", "11421498 54 17988652869651382768", "12107183 9 17765441941973309441", "12236239 1 18060142045810276928", "12788726 201 17489315135843275625", "13583140 156 18262817240941295633", "1361 2 18410013230015995616", "13785724 45 17765441941688050111", "14117953 113 18053378790947494095", "14790565 3 18266461103583881246", "15250474 111 18341600547637938623", "15274700 147 15369823236957902205", "15400415 2 18338799021874858189", "15484559 13 18411990174009516452", "15664445 248 18268719320390339414", "15968369 153 17264120057464575998", "16067690 210 16056606409074853387", "16993438 75 17901111029010435634", "17138139 8 17700116987764058238", "17818456 19 17700138694919649769", "18681886 176 17704071828358378844", "20028762 73 18342737391464511790", "20511986 3 18060128851844810413", "21133410 32 15943509492080820738", "21133410 58 18119515545937361223", "21285901 2 17386006122302921444", "21421861 104 18336827468539580184", "22033318 11 17624448306311654377", "22393880 68 18270686488151953836", "23559900 14 17631459964448066335", "3633792 109 18337095806155825461", "38695281 34 18337392755139950328", "4058900 60 18262251030949544724", "4073 2 18261119616589232049", "463206 1 18335423439340916794", "5309563 4 17832988247859624034", "613672 6 17615100219180046934", "70251023 43 18050297968510196834", "8272917 22 18410297995133320884" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63073, 10, -2 }, { 122, 10, -1 }, { 62, 10, -1 }, { 118, 10, -2 }, { 1601, 10, -2 }, { 663, 10, -2 }, { 31, 10, -2 }, { -546, 10, -2 }, { -88, 10, -2 }, { -597, 10, -2 }, { -32, 10, -2 }, { -5, 10, -2 }, { 37, 10, -2 }, { -228, 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 { 1369769, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3476, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 11, 9, 13, 2, 8, 5, 4, 6, 7, 3, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 0.08", "16 -0.05", "17 -0.15", "18 0.3", "19 -0.15", "2 -0.36", "20 0.05", "21 -0.11", "22 -0.15", "23 0.47", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "32 0.28", "4 -0.84", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.84", "51 0.15", "52 0.15", "6 -0.62", "7 -0.57", "8 0.37", "9 0.37" } }, { 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 { 72, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 7 acceptor", "3 6 7 23 cation", "5 1 14 16 18 21 rings", "6 13 15 17 19 22 24 rings", "6 20 25 26 28 29 30 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 18 23 rings" } } }, count { heavy-atom 32, 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 } } }