PC-Compounds ::= { { id { id cid 4783081 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 14, 19, 10, 12, 13, 15, 9, 10, 12, 10, 11, 13, 15, 17, 30, 14, 25, 26, 15, 27, 28, 13, 16, 18, 29, 20, 21, 19, 31, 32, 22, 33, 23, 34, 24, 35, 24, 36, 37 }, order { single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -40818, 10, -4 }, { -13033, 10, -4 }, { -33074, 10, -4 }, { -6202, 10, -4 }, { 12171, 10, -4 }, { -26869, 10, -4 }, { -5371, 10, -4 }, { 30248, 10, -4 }, { -39225, 10, -4 }, { -14879, 10, -4 }, { 8473, 10, -4 }, { -25349, 10, -4 }, { -10843, 10, -4 }, { -40117, 10, -4 }, { 16942, 10, -4 }, { -40366, 10, -4 }, { 41201, 10, -4 }, { -41309, 10, -4 }, { -41549, 10, -4 }, { 53821, 10, -4 }, { 39059, 10, -4 }, { 64611, 10, -4 }, { 49849, 10, -4 }, { 62627, 10, -4 }, { -39487, 10, -4 }, { -47677, 10, -4 }, { 9174, 10, -4 }, { 122, 10, -2 }, { -39952, 10, -4 }, { 32537, 10, -4 }, { -41759, 10, -4 }, { -4218, 10, -3 }, { 55477, 10, -4 }, { 29503, 10, -4 }, { 74558, 10, -4 }, { 48317, 10, -4 }, { 71027, 10, -4 } }, y { { -20939, 10, -4 }, { 1557, 10, -4 }, { 21203, 10, -4 }, { 29125, 10, -4 }, { -2097, 10, -4 }, { 9429, 10, -4 }, { 1575, 10, -3 }, { 7592, 10, -4 }, { 2958, 10, -4 }, { 8155, 10, -4 }, { 17067, 10, -4 }, { 17516, 10, -4 }, { 21787, 10, -4 }, { -10503, 10, -4 }, { 6294, 10, -4 }, { -14334, 10, -4 }, { -48, 10, -3 }, { -28453, 10, -4 }, { -31983, 10, -4 }, { 2371, 10, -4 }, { -11073, 10, -4 }, { -5597, 10, -4 }, { -19042, 10, -4 }, { -16303, 10, -4 }, { 2, 10, -1 }, { 9125, 10, -4 }, { 16057, 10, -4 }, { 26884, 10, -4 }, { -7975, 10, -4 }, { 15182, 10, -4 }, { -35211, 10, -4 }, { -41419, 10, -4 }, { 10682, 10, -4 }, { -13836, 10, -4 }, { -3465, 10, -4 }, { -27384, 10, -4 }, { -22506, 10, -4 } }, z { { -10219, 10, -4 }, { -2146, 10, -3 }, { 15105, 10, -4 }, { 14843, 10, -4 }, { 5492, 10, -4 }, { -4356, 10, -4 }, { -4556, 10, -4 }, { -5961, 10, -4 }, { -8263, 10, -4 }, { -11296, 10, -4 }, { -8606, 10, -4 }, { 6516, 10, -4 }, { 6377, 10, -4 }, { -1744, 10, -4 }, { -2077, 10, -4 }, { 11259, 10, -4 }, { -2066, 10, -4 }, { 10958, 10, -4 }, { -2333, 10, -4 }, { -7008, 10, -4 }, { 6596, 10, -4 }, { -3174, 10, -4 }, { 10427, 10, -4 }, { 5545, 10, -4 }, { -1917, 10, -3 }, { -5022, 10, -4 }, { -19486, 10, -4 }, { -5495, 10, -4 }, { 19982, 10, -4 }, { -12347, 10, -4 }, { 19376, 10, -4 }, { -7553, 10, -4 }, { -13806, 10, -4 }, { 10797, 10, -4 }, { -6978, 10, -4 }, { 17213, 10, -4 }, { 8529, 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 "0048FBE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 400104, 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 { 45678, 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 { "10074138 170 17916032248213816745", "11045515 52 17821726109476196748", "11370993 144 13830136087760646116", "12596602 18 18410572882241791296", "12633257 1 17916040112662463899", "12760667 363 18411416246062086023", "12969540 37 17688587590824510703", "12988421 55 17695076500626022449", "13103583 49 17988378060490139507", "13631057 29 18408601487267149522", "14211702 104 18338519638995886278", "14251740 79 18040718081994250035", "14844126 61 18344145882654128395", "14848178 5 18261104231283173954", "14950920 106 17203048602948420923", "15250474 111 18188481360005438034", "17780758 139 18342457019397136089", "17857418 61 18187361017796481146", "18927931 339 18202848746700287839", "19377110 9 18271800272731475432", "20775530 9 18042961154988413987", "21054139 6 18040997341717271370", "21315759 148 17989211417690469574", "22393880 68 17530950397890627813", "2303208 19 17060347284542657142", "23466295 7 17387148644171101835", "23559900 14 18336254760573969261", "25122255 55 18341337687107829494", "329604 57 18335703879467833798", "4015057 19 16515980254072594644", "484985 159 18410575094086963587", "497634 4 18260548896686570612", "5104073 3 18202563977916678288", "531348 171 17024295332653490526", "5486654 36 18409175428352916513", "559249 180 18335137553991767389", "6431902 208 18261113010428916482", "7495541 125 18343015606465715952", "7970288 3 18193838365107882459", "9981440 41 16772393907732554393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44962, 10, -2 }, { 1419, 10, -2 }, { 318, 10, -2 }, { 134, 10, -2 }, { 1884, 10, -2 }, { 99, 10, -2 }, { 4, 10, -2 }, { 1119, 10, -2 }, { -67, 10, -2 }, { -403, 10, -2 }, { -104, 10, -2 }, { -91, 10, -2 }, { -31, 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 { 979971, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2443, 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, 38, 41, 48, 24, 22, 30, 39, 21, 35, 32, 5, 36, 11, 15, 46, 47, 14, 27, 29, 13, 12, 37, 45, 26, 20, 49, 50, 51, 8, 34, 42, 31, 17, 40, 9, 6, 18, 53, 25, 43, 23, 33, 7, 52, 44, 16, 10, 3, 28, 2, 19, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.28", "10 0.69", "11 0.36", "12 0.63", "13 0.63", "14 -0.04", "15 0.57", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.01", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.42", "8 -0.55", "9 0.48" } }, { 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 { 64, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 14 16 18 19 rings", "5 6 7 10 12 13 rings", "6 17 20 21 22 23 24 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 2 } } }