PC-Compounds ::= { { id { id cid 68830064 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24 }, aid2 { 7, 13, 9, 21, 11, 22, 6, 15, 6, 7, 8, 10, 12, 9, 25, 11, 11, 26, 15, 27, 14, 16, 17, 19, 28, 18, 29, 20, 30, 20, 31, 23, 32, 33, 34, 35, 36, 37, 38, 39, 24, 40, 41, 42, 43 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 14, lbottom 32, right 23, rtop 24, rbottom 40, parity same, 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 }, conformers { { x { { 1226, 10, -3 }, { -32682, 10, -4 }, { -51003, 10, -4 }, { -16174, 10, -4 }, { -10779, 10, -4 }, { -20015, 10, -4 }, { 2724, 10, -4 }, { -15141, 10, -4 }, { -28616, 10, -4 }, { -33428, 10, -4 }, { -37767, 10, -4 }, { 6713, 10, -4 }, { 22524, 10, -4 }, { 35827, 10, -4 }, { -3046, 10, -4 }, { 19375, 10, -4 }, { 45983, 10, -4 }, { 29532, 10, -4 }, { 39373, 10, -4 }, { 42836, 10, -4 }, { -32845, 10, -4 }, { -59084, 10, -4 }, { 41937, 10, -4 }, { 41498, 10, -4 }, { -8088, 10, -4 }, { -40741, 10, -4 }, { 17038, 10, -4 }, { -527, 10, -4 }, { 9086, 10, -4 }, { 56406, 10, -4 }, { 27084, 10, -4 }, { 39945, 10, -4 }, { 50743, 10, -4 }, { -36348, 10, -4 }, { -22772, 10, -4 }, { -39686, 10, -4 }, { -69337, 10, -4 }, { -59048, 10, -4 }, { -55549, 10, -4 }, { 44483, 10, -4 }, { 51265, 10, -4 }, { 38936, 10, -4 }, { 34097, 10, -4 } }, y { { 432, 10, -4 }, { 23912, 10, -4 }, { 3771, 10, -4 }, { -28601, 10, -4 }, { -5476, 10, -4 }, { -15762, 10, -4 }, { -8942, 10, -4 }, { 782, 10, -3 }, { 10986, 10, -4 }, { -12312, 10, -4 }, { 906, 10, -4 }, { -22164, 10, -4 }, { 1963, 10, -4 }, { -68, 10, -4 }, { -31527, 10, -4 }, { 5616, 10, -4 }, { 1554, 10, -4 }, { 7239, 10, -4 }, { -3888, 10, -4 }, { 5209, 10, -4 }, { 31878, 10, -4 }, { 3342, 10, -4 }, { 4613, 10, -4 }, { 19498, 10, -4 }, { 15815, 10, -4 }, { -20083, 10, -4 }, { -2526, 10, -3 }, { -42022, 10, -4 }, { 7354, 10, -4 }, { 9, 10, -4 }, { 10109, 10, -4 }, { -14588, 10, -4 }, { 6479, 10, -4 }, { 41889, 10, -4 }, { 32692, 10, -4 }, { 27626, 10, -4 }, { 5909, 10, -4 }, { -6719, 10, -4 }, { 10611, 10, -4 }, { 495, 10, -4 }, { 23678, 10, -4 }, { 23079, 10, -4 }, { 23532, 10, -4 } }, z { { -6117, 10, -4 }, { -3085, 10, -4 }, { 2465, 10, -4 }, { 2135, 10, -4 }, { -1967, 10, -4 }, { 837, 10, -4 }, { -3399, 10, -4 }, { -3261, 10, -4 }, { -1791, 10, -4 }, { 2261, 10, -4 }, { 975, 10, -4 }, { -2069, 10, -4 }, { 303, 10, -3 }, { -636, 10, -4 }, { 674, 10, -4 }, { 16117, 10, -4 }, { 8785, 10, -4 }, { 25541, 10, -4 }, { -14239, 10, -4 }, { 21874, 10, -4 }, { 8753, 10, -4 }, { -9279, 10, -4 }, { -24422, 10, -4 }, { -23181, 10, -4 }, { -5439, 10, -4 }, { 4439, 10, -4 }, { -3216, 10, -4 }, { 1795, 10, -4 }, { 19144, 10, -4 }, { 6097, 10, -4 }, { 35725, 10, -4 }, { -16079, 10, -4 }, { 2921, 10, -3 }, { 6094, 10, -4 }, { 12961, 10, -4 }, { 16163, 10, -4 }, { -6477, 10, -4 }, { -13593, 10, -4 }, { -16659, 10, -4 }, { -34149, 10, -4 }, { -25818, 10, -4 }, { -13178, 10, -4 }, { -30165, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041A437000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1033886, 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 { 40633, 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 { "10615611 76 17677072194830100332", "10670039 82 18336276639037051524", "10906281 52 18115038411829402925", "11725454 13 17560500885479050082", "12236239 1 17531243985075994138", "12403259 415 18202846530655600289", "12596602 18 17095530633828009201", "12788726 201 17608097781620429282", "13140716 1 18193835071209792803", "13402501 40 17917415575342981096", "13617811 41 18408882937054565189", "13726171 33 18045247039161393428", "14251757 17 17489307456119782280", "14347329 18 18338814341927965044", "15880784 105 15574718006155743065", "16752209 62 18336824302890668326", "17349148 13 18187357749384235487", "18186145 218 17775291564338924914", "20645477 70 16128659648136722244", "21033648 29 18060124436422927297", "21133410 62 17054451548402822705", "21279426 13 17914053101814097814", "22122407 14 16588307142386064605", "221357 26 17346880022577123817", "22956985 138 17681541550852596723", "23366157 5 17826800239674148315", "23559900 14 18343310284040025910", "469060 322 18339091419407135961", "495365 180 17418085521358742350", "5252454 2 17911531891492566865", "5265222 85 18340493383032653398", "5281201 14 16845575292357882832", "57527295 17 17344930537063719014", "5895379 119 18409454704565230556", "7808743 9 18337114582998371492", "84936 182 17913202062238496705", "9981440 41 18335697196852273355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47132, 10, -2 }, { 1093, 10, -2 }, { 269, 10, -2 }, { 194, 10, -2 }, { 384, 10, -2 }, { 53, 10, -2 }, { -2, 10, -2 }, { -495, 10, -2 }, { -174, 10, -2 }, { 254, 10, -2 }, { 11, 10, -2 }, { -41, 10, -1 }, { -101, 10, -2 }, { -35, 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 { 1026239, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2578, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 49, 29, 12, 6, 52, 17, 48, 24, 40, 33, 5, 46, 35, 9, 43, 44, 51, 41, 37, 10, 38, 50, 47, 27, 32, 8, 34, 16, 14, 45, 7, 28, 11, 15, 20, 39, 42, 13, 25, 26, 21, 19, 18, 53, 4, 23, 22, 30, 31, 3, 2 } } } } }, 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 -0.17", "10 -0.15", "11 0.08", "12 -0.15", "13 0.08", "14 0.03", "15 0.16", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 -0.29", "24 0.14", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "40 0.15", "6 0.31", "7 0.08", "8 -0.15", "9 0.08" } }, { 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 { 5, 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 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 13 14 16 17 18 20 rings", "6 4 5 6 7 12 15 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }