PC-Compound ::= { id { id cid 2936814 }, 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 }, element { s, o, o, o, o, n, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 11, 16, 7, 12, 17, 19, 17, 18, 16, 18, 39, 8, 9, 27, 10, 28, 29, 14, 15, 30, 11, 13, 12, 31, 32, 16, 17, 33, 34, 35, 36, 37, 38, 20, 21, 40, 41, 22, 23, 42, 43, 44, 24, 45, 25, 46, 26, 47, 26, 48, 49 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 27, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 4391, 10, -4 }, { 43907, 10, -4 }, { -7733, 10, -4 }, { 14523, 10, -4 }, { -22581, 10, -4 }, { -15375, 10, -4 }, { 45591, 10, -4 }, { 34512, 10, -4 }, { 59373, 10, -4 }, { 21217, 10, -4 }, { 20418, 10, -4 }, { 32234, 10, -4 }, { 8311, 10, -4 }, { 7029, 10, -3 }, { 61705, 10, -4 }, { -1752, 10, -4 }, { 5674, 10, -4 }, { -24829, 10, -4 }, { -11068, 10, -4 }, { -39044, 10, -4 }, { -26134, 10, -4 }, { -48353, 10, -4 }, { -4244, 10, -3 }, { -6168, 10, -3 }, { -55768, 10, -4 }, { -65389, 10, -4 }, { 44941, 10, -4 }, { 34569, 10, -4 }, { 3614, 10, -3 }, { 60162, 10, -4 }, { 31031, 10, -4 }, { 33925, 10, -4 }, { 69257, 10, -4 }, { 80213, 10, -4 }, { 69989, 10, -4 }, { 55248, 10, -4 }, { 72031, 10, -4 }, { 59954, 10, -4 }, { -18613, 10, -4 }, { -701, 10, -3 }, { -6748, 10, -4 }, { -30404, 10, -4 }, { -3056, 10, -3 }, { -2902, 10, -3 }, { -45636, 10, -4 }, { -3538, 10, -3 }, { -69171, 10, -4 }, { -58676, 10, -4 }, { -75771, 10, -4 } }, y { { 20547, 10, -4 }, { 16435, 10, -4 }, { -22242, 10, -4 }, { -27738, 10, -4 }, { 25667, 10, -4 }, { 3226, 10, -4 }, { 4389, 10, -4 }, { -5677, 10, -4 }, { -1277, 10, -4 }, { 1127, 10, -4 }, { 14894, 10, -4 }, { 2399, 10, -3 }, { -4887, 10, -4 }, { 8887, 10, -4 }, { -14317, 10, -4 }, { 4543, 10, -4 }, { -19053, 10, -4 }, { 13614, 10, -4 }, { -36166, 10, -4 }, { 928, 10, -3 }, { -37622, 10, -4 }, { 17667, 10, -4 }, { -2999, 10, -4 }, { 13585, 10, -4 }, { -7081, 10, -4 }, { 121, 10, -3 }, { 7002, 10, -4 }, { -14008, 10, -4 }, { -9638, 10, -4 }, { -3336, 10, -4 }, { 3205, 10, -3 }, { 2841, 10, -3 }, { 18014, 10, -4 }, { 4746, 10, -4 }, { 11682, 10, -4 }, { -22369, 10, -4 }, { -17747, 10, -4 }, { -13042, 10, -4 }, { -6369, 10, -4 }, { -41106, 10, -4 }, { -40708, 10, -4 }, { -32168, 10, -4 }, { -33423, 10, -4 }, { -48144, 10, -4 }, { 27304, 10, -4 }, { -9522, 10, -4 }, { 20035, 10, -4 }, { -16669, 10, -4 }, { -196, 10, -3 } }, z { { 1279, 10, -4 }, { 5338, 10, -4 }, { 164, 10, -4 }, { 434, 10, -4 }, { 3, 10, -2 }, { 6, 10, -2 }, { -2388, 10, -4 }, { 1307, 10, -4 }, { 698, 10, -4 }, { 1086, 10, -4 }, { 1441, 10, -4 }, { 1551, 10, -4 }, { 76, 10, -3 }, { -2662, 10, -4 }, { -6935, 10, -4 }, { 825, 10, -4 }, { 45, 10, -3 }, { 355, 10, -4 }, { -155, 10, -4 }, { -174, 10, -4 }, { -436, 10, -4 }, { -5928, 10, -4 }, { 5101, 10, -4 }, { -6433, 10, -4 }, { 4594, 10, -4 }, { -1172, 10, -4 }, { -13049, 10, -4 }, { -5787, 10, -4 }, { 11407, 10, -4 }, { 11455, 10, -4 }, { 8853, 10, -4 }, { -8329, 10, -4 }, { 3293, 10, -4 }, { -566, 10, -4 }, { -1325, 10, -3 }, { -3302, 10, -4 }, { -5629, 10, -4 }, { -17672, 10, -4 }, { -7, 10, -4 }, { 874, 10, -3 }, { -9139, 10, -4 }, { -8915, 10, -4 }, { 8649, 10, -4 }, { -1168, 10, -4 }, { -10129, 10, -4 }, { 10111, 10, -4 }, { -10933, 10, -4 }, { 8789, 10, -4 }, { -1546, 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 "002CCFEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692643, 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 { 40659, 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 { "10 15 18335412517972618376", "10050765 1 18122343738666806088", "10411042 1 17761493990728791123", "10835480 77 18262229999085618141", "1100329 8 18339079401228401641", "11488393 25 17700426788050651319", "11524674 6 17989204863116812599", "11578080 2 16772089566370838762", "11719270 70 18338790122428151914", "11963148 33 18334851727702425211", "12011746 2 18408605842168516385", "12107698 1 16200431364281871185", "12166972 35 18187087264633652332", "12236239 1 17704071776728996585", "12838862 33 18338498795281604829", "13140716 1 18268143347673615697", "13402501 40 18410012130683884617", "13533116 47 17561083567234655746", "13692114 37 18129645508849626655", "138480 1 17690277115301127787", "13862211 1 18338798914711055208", "14117953 113 18333730200599128981", "14790565 3 18410296899726970653", "14866123 147 18337950194239549834", "14931854 50 18124848353451946263", "15042514 8 18265617756833218603", "15131766 46 15938122091757845364", "15849732 13 18113622287643677164", "15927050 60 18410570691165963963", "18681886 176 18335697273518365761", "19591789 44 18338516339595021162", "20028762 73 18201999910902410158", "21033648 29 18339062844357017601", "21236236 1 18269555099408976927", "21267235 1 18412550894179019992", "21279426 13 18412830191934450422", "21307412 95 18057908882793178246", "21521721 280 18272933847217440096", "21709351 56 18260260859153026781", "21781051 124 18043272264927886187", "23402539 116 18342451560615184693", "23559900 14 18341889731616878000", "23576562 1 18043263525007231564", "283562 15 18199472064782254664", "3178227 256 18336839640350485337", "335352 9 18411138060481295390", "338550 245 18261678189237554295", "350125 39 18409448068064752328", "3545911 37 18334857195585455173", "4073 2 18040160625314056035", "474229 33 18410575085058769827", "484989 97 18339648948309417234", "5104073 3 18268704095094785296", "5486654 2 18411699881101131485", "59755656 215 18410576154347507622", "59755656 520 18334287682579153543", "6138700 20 18337955593350160838", "6669772 16 18201442437127665910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51046, 10, -2 }, { 1591, 10, -2 }, { 349, 10, -2 }, { 69, 10, -2 }, { 308, 10, -2 }, { 335, 10, -2 }, { 2, 10, -2 }, { -407, 10, -2 }, { 191, 10, -2 }, { -154, 10, -2 }, { 6, 10, -2 }, { -8, 10, -2 }, { -4, 10, -2 }, { 83, 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 { 107723, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2884, 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 { 1, 24, 18, 16, 35, 43, 37, 27, 10, 49, 8, 42, 28, 40, 21, 17, 32, 41, 23, 44, 31, 14, 9, 45, 6, 38, 3, 46, 15, 13, 47, 5, 48, 19, 33, 39, 4, 12, 25, 29, 34, 30, 20, 22, 2, 26, 11, 36, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.08", "10 -0.18", "11 -0.14", "12 0.46", "13 -0.09", "16 0.1", "17 0.81", "18 0.54", "19 0.28", "2 -0.56", "20 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.43", "39 0.37", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.49", "7 0.28", "8 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 9 14 15 hydrophobe", "5 1 10 11 13 16 rings", "6 2 7 8 10 11 12 rings", "6 20 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 4 } }