PC-Compounds ::= { { id { id cid 24905147 }, 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 }, element { o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 22, 39, 3, 8, 11, 9, 25, 11, 19, 12, 18, 15, 19, 15, 36, 37, 13, 14, 24, 10, 12, 11, 15, 16, 26, 27, 28, 29, 30, 31, 17, 32, 18, 20, 21, 33, 22, 34, 23, 35, 23, 38 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop 3, lbottom 10, right 12, rtop 5, rbottom 16, 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 }, conformers { { x { { 63852, 10, -4 }, { -29203, 10, -4 }, { -1634, 10, -3 }, { -3958, 10, -3 }, { 13743, 10, -4 }, { -23493, 10, -4 }, { -183, 10, -4 }, { -40485, 10, -4 }, { -7331, 10, -4 }, { -15742, 10, -4 }, { -29155, 10, -4 }, { 6014, 10, -4 }, { -38827, 10, -4 }, { -4158, 10, -3 }, { -13379, 10, -4 }, { 14634, 10, -4 }, { 2734, 10, -3 }, { 25955, 10, -4 }, { -3602, 10, -3 }, { 40059, 10, -4 }, { 38496, 10, -4 }, { 5105, 10, -3 }, { 50176, 10, -4 }, { -49791, 10, -4 }, { -13424, 10, -4 }, { -29957, 10, -4 }, { -37896, 10, -4 }, { -47527, 10, -4 }, { -32845, 10, -4 }, { -42444, 10, -4 }, { -50439, 10, -4 }, { 14421, 10, -4 }, { -44143, 10, -4 }, { 40621, 10, -4 }, { 37965, 10, -4 }, { 4241, 10, -4 }, { 48, 10, -3 }, { 59485, 10, -4 }, { 63272, 10, -4 } }, y { { 7197, 10, -4 }, { -1004, 10, -3 }, { -14214, 10, -4 }, { 12517, 10, -4 }, { -15495, 10, -4 }, { 30672, 10, -4 }, { 26603, 10, -4 }, { -17906, 10, -4 }, { -3792, 10, -4 }, { 8304, 10, -4 }, { 4095, 10, -4 }, { -4064, 10, -4 }, { -21587, 10, -4 }, { -30329, 10, -4 }, { 21734, 10, -4 }, { 7512, 10, -4 }, { 3545, 10, -4 }, { -11113, 10, -4 }, { 255, 10, -2 }, { 995, 10, -3 }, { -18958, 10, -4 }, { 2193, 10, -4 }, { -12326, 10, -4 }, { -12221, 10, -4 }, { -23788, 10, -4 }, { -27785, 10, -4 }, { -12638, 10, -4 }, { -27223, 10, -4 }, { -36862, 10, -4 }, { -27593, 10, -4 }, { -36177, 10, -4 }, { 16547, 10, -4 }, { 32668, 10, -4 }, { 20761, 10, -4 }, { -2976, 10, -3 }, { 24004, 10, -4 }, { 36637, 10, -4 }, { -17919, 10, -4 }, { 16902, 10, -4 } }, z { { 1247, 10, -4 }, { -3111, 10, -4 }, { -2008, 10, -4 }, { -1415, 10, -4 }, { -1081, 10, -4 }, { 608, 10, -4 }, { 1072, 10, -4 }, { 111, 10, -3 }, { -1214, 10, -4 }, { -973, 10, -4 }, { -1879, 10, -4 }, { -848, 10, -4 }, { 15795, 10, -4 }, { -7636, 10, -4 }, { 249, 10, -4 }, { -146, 10, -4 }, { 63, 10, -4 }, { -558, 10, -4 }, { -219, 10, -4 }, { 679, 10, -4 }, { -51, 10, -3 }, { 687, 10, -4 }, { 89, 10, -4 }, { -1, 10, -2 }, { -3435, 10, -4 }, { 17518, 10, -4 }, { 22048, 10, -4 }, { 19336, 10, -4 }, { -6608, 10, -4 }, { -1821, 10, -3 }, { -4938, 10, -4 }, { -5966, 10, -4 }, { 133, 10, -4 }, { 1124, 10, -4 }, { -953, 10, -4 }, { 9872, 10, -4 }, { -403, 10, -4 }, { 134, 10, -4 }, { 1612, 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 "017C05BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1323505, 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 { 61243, 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 { "10319926 262 18268974429143088594", "10411042 1 18195244645180392119", "10616163 171 18412262800699858918", "10906281 52 18129108827454036941", "11045515 52 18114738334732103357", "11315181 36 17603867845024695570", "11405975 8 18265331716548982538", "12107183 9 17759797044864866858", "12403259 226 18341607152954741984", "12403259 415 17988637532708036944", "12553582 1 18194697079636372799", "13073987 5 18335416864389461050", "13140716 1 18339080384765129193", "13167823 11 18408319965341288586", "133893 2 16155143661396672908", "13544653 18 18335143149875400047", "13583140 156 17845924178617388978", "138480 1 15961460943395766845", "14341114 176 18337678512114567916", "14508225 48 18338220687749256437", "14787075 74 18116433837343662498", "14790565 3 17764875697479596673", "15042514 8 18409736136597172585", "15196674 1 18411136914226134966", "16087824 20 18411134703252174133", "17349148 13 17821731658620746026", "17492 89 18410856525792624622", "17844677 252 18411987966269738142", "18927931 339 18411425024547938903", "200 152 18260544567095940919", "20510252 161 18413390929715599963", "21033648 29 17774986991233597922", "21065198 57 18339360739151111710", "21236236 1 18411419509614342427", "21267235 1 18410300249753644502", "221490 88 18410577305578110368", "23227448 37 18339078185731733540", "23402539 116 18409161134369445846", "23557571 272 18343589537827391942", "23559900 14 18341039766279186744", "23845131 108 17619366316344388801", "245318 6 17099202011187667980", "283562 15 18335136505772152347", "329604 57 18189058745026942270", "335352 9 18123187901218532268", "34934 24 18335978658453159089", "350125 39 18412266172307208440", "3545911 37 18339361868706560996", "4073 2 18187652388615407346", "4214541 1 18410855417505646940", "474 4 17821738225942395772", "5104073 3 18411416173047291938", "77779 3 18411136901299119534", "9709674 26 18199188377970843198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43757, 10, -2 }, { 1136, 10, -2 }, { 321, 10, -2 }, { 75, 10, -2 }, { 1129, 10, -2 }, { 71, 10, -2 }, { 16, 10, -2 }, { -322, 10, -2 }, { 53, 10, -2 }, { -434, 10, -2 }, { 0, 10, 0 }, { -58, 10, -2 }, { -34, 10, -2 }, { 22, 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 { 980686, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2302, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 0.03", "11 0.41", "12 0.17", "15 0.41", "16 -0.15", "17 0.01", "18 0.42", "19 0.47", "2 -0.47", "20 -0.15", "21 -0.14", "22 0.08", "23 -0.15", "25 0.4", "3 -0.5", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "38 0.15", "39 0.45", "4 -0.62", "5 -0.62", "6 -0.62", "7 -0.9", "8 0.37", "9 0.07" } }, { 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 { 14, 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 { "12", "1 1 donor", "1 3 donor", "1 5 acceptor", "1 7 cation", "1 7 donor", "3 2 4 11 cation", "3 4 6 19 cation", "3 8 13 14 hydrophobe", "5 2 3 9 10 11 rings", "5 5 12 16 17 18 rings", "6 17 18 20 21 22 23 rings", "6 4 6 10 11 15 19 rings" } } }, count { heavy-atom 23, 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 22 } } }