PC-Compounds ::= { { id { id cid 1286771 }, 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 { br, cl, o, o, n, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24 }, aid2 { 14, 18, 12, 13, 9, 11, 14, 10, 13, 17, 12, 13, 16, 10, 14, 10, 12, 15, 25, 26, 18, 19, 20, 27, 28, 29, 30, 31, 21, 22, 32, 24, 33, 23, 34, 23, 35, 36, 37, 38 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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 { { 22999, 10, -4 }, { 48555, 10, -4 }, { -5999, 10, -4 }, { -45148, 10, -4 }, { 6876, 10, -4 }, { -25891, 10, -4 }, { -25728, 10, -4 }, { -4122, 10, -4 }, { -594, 10, -3 }, { -12451, 10, -4 }, { 1775, 10, -3 }, { -12008, 10, -4 }, { -33171, 10, -4 }, { 7477, 10, -4 }, { 25354, 10, -4 }, { -33257, 10, -4 }, { -32379, 10, -4 }, { 39249, 10, -4 }, { 18056, 10, -4 }, { -32292, 10, -4 }, { 45946, 10, -4 }, { 24752, 10, -4 }, { 38697, 10, -4 }, { -27326, 10, -4 }, { 2382, 10, -3 }, { 13753, 10, -4 }, { -43778, 10, -4 }, { -29284, 10, -4 }, { -42918, 10, -4 }, { -31685, 10, -4 }, { -27283, 10, -4 }, { 7281, 10, -4 }, { -36034, 10, -4 }, { 56808, 10, -4 }, { 19117, 10, -4 }, { 4391, 10, -3 }, { -26977, 10, -4 }, { -23534, 10, -4 } }, y { { -34898, 10, -4 }, { -5392, 10, -4 }, { 1405, 10, -3 }, { -3066, 10, -4 }, { -11509, 10, -4 }, { -16096, 10, -4 }, { 5687, 10, -4 }, { -2756, 10, -3 }, { -7035, 10, -4 }, { -17042, 10, -4 }, { -4536, 10, -4 }, { 5178, 10, -4 }, { -4467, 10, -4 }, { -23905, 10, -4 }, { 4035, 10, -4 }, { 17638, 10, -4 }, { -27026, 10, -4 }, { 4194, 10, -4 }, { 11846, 10, -4 }, { 27598, 10, -4 }, { 12284, 10, -4 }, { 19935, 10, -4 }, { 20155, 10, -4 }, { 39933, 10, -4 }, { -12134, 10, -4 }, { 1669, 10, -4 }, { 15161, 10, -4 }, { 21699, 10, -4 }, { -24864, 10, -4 }, { -36127, 10, -4 }, { -28545, 10, -4 }, { 12184, 10, -4 }, { 24686, 10, -4 }, { 1257, 10, -3 }, { 26067, 10, -4 }, { 26454, 10, -4 }, { 46758, 10, -4 }, { 4342, 10, -3 } }, z { { -713, 10, -4 }, { 13483, 10, -4 }, { 14732, 10, -4 }, { -4651, 10, -4 }, { 6009, 10, -4 }, { -5491, 10, -4 }, { 5096, 10, -4 }, { -4874, 10, -4 }, { 4536, 10, -4 }, { -2148, 10, -4 }, { 12477, 10, -4 }, { 8733, 10, -4 }, { -1931, 10, -4 }, { 184, 10, -4 }, { 2721, 10, -4 }, { 8764, 10, -4 }, { -12631, 10, -4 }, { 2554, 10, -4 }, { -6164, 10, -4 }, { -231, 10, -3 }, { -6626, 10, -4 }, { -15345, 10, -4 }, { -15575, 10, -4 }, { -831, 10, -4 }, { 17448, 10, -4 }, { 20558, 10, -4 }, { 10529, 10, -4 }, { 18138, 10, -4 }, { -14555, 10, -4 }, { -6593, 10, -4 }, { -22196, 10, -4 }, { -6558, 10, -4 }, { -12094, 10, -4 }, { -6935, 10, -4 }, { -22319, 10, -4 }, { -22724, 10, -4 }, { -9252, 10, -4 }, { 8711, 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 "0013A27300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 500018, 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 { 40711, 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 { "10062212 137 18409443695920057114", "10369192 42 13914322524004395350", "10498660 4 18339637970620999773", "10670039 82 18337121119933562084", "10756046 5 18271813354405436470", "10871710 139 18336275646947163021", "11582403 64 15908768287469362920", "11640471 11 18115316703602175748", "12173636 292 18339078314838903340", "12236239 1 18261667168799898058", "12422481 6 17976797828291621954", "12788726 201 18196379327783171484", "13140716 1 18055631974315466771", "13583140 156 17631995499867881984", "14251751 93 18410575071783815908", "14294032 229 18343023251486832585", "14739800 52 18052808433078132544", "16752209 62 18270119149010890226", "17818456 19 18339353055639417720", "192875 21 18262227945299556788", "19591789 44 17908422807574343619", "20775438 99 16042217469263401734", "22149856 69 17984143666004911713", "23366157 5 18189620440718739594", "23419403 2 15966475884348759362", "23557571 272 17561092427050697472", "23558518 356 18335701585945164339", "23559900 14 17846785079616984096", "23598291 2 18114454630820021696", "350125 39 18197784289333032235", "469060 322 18122647177895233843", "474 4 18187082858170708130", "7164475 11 18340484573036286342", "9862522 239 18188762825827847685", "9981440 41 18336547217729205034" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47006, 10, -2 }, { 858, 10, -2 }, { 417, 10, -2 }, { 127, 10, -2 }, { 214, 10, -2 }, { 18, 10, -2 }, { 5, 10, -2 }, { -353, 10, -2 }, { 57, 10, -2 }, { -185, 10, -2 }, { 124, 10, -2 }, { 71, 10, -2 }, { -3, 10, -1 }, { -208, 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 { 993953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2707, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 24, 17, 16, 20, 8, 12, 21, 9, 15, 23, 18, 11, 14, 6, 4, 10, 13, 1, 3, 19, 22, 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 -0.06", "10 0.29", "11 0.4", "12 0.71", "13 0.69", "14 0.24", "15 -0.14", "16 0.44", "17 0.3", "18 0.18", "19 -0.15", "2 -0.18", "20 -0.29", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.3", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 0.05", "6 -0.42", "7 -0.42", "8 -0.57", "9 -0.24" } }, { 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 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 5 8 14 cation", "5 5 8 9 10 14 rings", "6 15 18 19 21 22 23 rings", "6 6 7 9 10 12 13 rings" } } }, count { heavy-atom 24, 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 } } }