PC-Compounds ::= { { id { id cid 11148955 }, 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 { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 9, 3, 4, 5, 8, 9, 18, 6, 19, 20, 7, 21, 22, 7, 23, 24, 25, 26, 10, 27, 28, 11, 12, 29, 30, 13, 14, 31, 32, 33, 15, 34, 16, 35, 17, 36, 17, 37, 38 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 3, above 2, top 8, bottom 9, below 18, 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 }, conformers { { x { { 786, 10, -4 }, { -19512, 10, -4 }, { -9204, 10, -4 }, { -31266, 10, -4 }, { -14927, 10, -4 }, { -38636, 10, -4 }, { -27904, 10, -4 }, { -14899, 10, -4 }, { 2263, 10, -4 }, { -4358, 10, -4 }, { 15668, 10, -4 }, { -10214, 10, -4 }, { 19434, 10, -4 }, { 23856, 10, -4 }, { 31999, 10, -4 }, { 36421, 10, -4 }, { 40492, 10, -4 }, { -6102, 10, -4 }, { -28544, 10, -4 }, { -37726, 10, -4 }, { -8317, 10, -4 }, { -9816, 10, -4 }, { -43732, 10, -4 }, { -46178, 10, -4 }, { -30209, 10, -4 }, { -27331, 10, -4 }, { -18878, 10, -4 }, { -2317, 10, -3 }, { -414, 10, -4 }, { 4052, 10, -4 }, { -14034, 10, -4 }, { -2544, 10, -4 }, { -18427, 10, -4 }, { 13286, 10, -4 }, { 20798, 10, -4 }, { 352, 10, -2 }, { 43033, 10, -4 }, { 5028, 10, -3 } }, y { { 2468, 10, -4 }, { -517, 10, -3 }, { 4662, 10, -4 }, { -3712, 10, -4 }, { -18893, 10, -4 }, { -16867, 10, -4 }, { -26835, 10, -4 }, { 18794, 10, -4 }, { 1868, 10, -4 }, { 29654, 10, -4 }, { -167, 10, -3 }, { 43571, 10, -4 }, { 3397, 10, -4 }, { -9897, 10, -4 }, { 76, 10, -4 }, { -13217, 10, -4 }, { -823, 10, -3 }, { 354, 10, -3 }, { -2603, 10, -4 }, { 4628, 10, -4 }, { -22528, 10, -4 }, { -20052, 10, -4 }, { -20071, 10, -4 }, { -15939, 10, -4 }, { -30704, 10, -4 }, { -35355, 10, -4 }, { 19894, 10, -4 }, { 20708, 10, -4 }, { 28824, 10, -4 }, { 285, 10, -2 }, { 44923, 10, -4 }, { 51172, 10, -4 }, { 45326, 10, -4 }, { 101, 10, -2 }, { -13903, 10, -4 }, { 4009, 10, -4 }, { -19695, 10, -4 }, { -10805, 10, -4 } }, z { { 20352, 10, -4 }, { 1465, 10, -4 }, { -1514, 10, -4 }, { -7116, 10, -4 }, { -677, 10, -4 }, { -5075, 10, -4 }, { -809, 10, -4 }, { 497, 10, -4 }, { 8154, 10, -4 }, { -19, 10, -2 }, { 2748, 10, -4 }, { -87, 10, -4 }, { -9502, 10, -4 }, { 1018, 10, -3 }, { -14569, 10, -4 }, { 5114, 10, -4 }, { -7262, 10, -4 }, { -11943, 10, -4 }, { -17691, 10, -4 }, { -4208, 10, -4 }, { 7255, 10, -4 }, { -10323, 10, -4 }, { -14219, 10, -4 }, { 2829, 10, -4 }, { 9187, 10, -4 }, { -7658, 10, -4 }, { 10674, 10, -4 }, { -6435, 10, -4 }, { -12086, 10, -4 }, { 5021, 10, -4 }, { 10082, 10, -4 }, { -1872, 10, -4 }, { -7109, 10, -4 }, { -15378, 10, -4 }, { 19798, 10, -4 }, { -24175, 10, -4 }, { 10797, 10, -4 }, { -112, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00AA1E9B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 353667, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "11578080 2 17244099921912388900", "11833330 49 18408877425857052680", "12173636 292 18122336874607531828", "12202030 40 17273714082453615150", "12500047 106 17980475664431414970", "12553582 1 18410014364051314179", "12714826 92 18060421287577456454", "12788726 201 18335708195477066368", "13583140 156 17628887116404271346", "13955234 65 17620478343316382691", "14004458 79 18340216197493810685", "14178342 30 18119230789146258914", "14817 1 11182753967206012473", "15502722 9 17618505819160571269", "15842332 3 17896607180959970938", "15852999 172 17554603994350188110", "15906896 17 18044674000329378497", "16752209 62 18264190440648345687", "16945 1 18339641131400320970", "1813 80 18200047247150096591", "18186145 218 15574708114519278542", "200 152 18040716982872771366", "20361792 2 18271240637785866463", "20600515 1 18058465342312088143", "20645477 70 17690832781042918911", "20671657 53 18341335612179091759", "20711985 344 18340765940575465497", "20871999 31 18335134311027669639", "21285901 2 18059861602184075413", "21524375 3 17610911079730585744", "22112679 90 18268172953110416809", "23382010 3 16589145116063879003", "23402539 116 18411412882479863494", "23419403 2 17273386487690994288", "23557571 272 18342164571122167944", "23559900 14 18270389509002538154", "23598288 3 18043819684195026249", "2748010 2 18197759180590144937", "298252 57 17758682148284694648", "3082319 5 18040716978409116022", "3091708 16 9279360822772953921", "314173 41 18267027343683308871", "6442390 28 17624148109192502825", "6992083 37 17608925383484512472", "7164475 11 18336263431964792238", "7364860 26 17835519701947311605", "7615 1 17895753981379939792", "81228 2 18343024359034065353", "84936 31 17413587594765907001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 339, 10, 0 }, { 63, 10, -1 }, { 359, 10, -2 }, { 118, 10, -2 }, { 256, 10, -2 }, { 482, 10, -2 }, { 2, 10, -1 }, { -49, 10, -1 }, { -176, 10, -2 }, { -344, 10, -2 }, { -5, 10, -2 }, { 72, 10, -2 }, { -7, 10, -2 }, { -49, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 701081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1963, 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, 13, 20, 11, 19, 12, 16, 21, 18, 14, 2, 5, 15, 17, 4, 8, 9, 7, 10, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "11 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.81", "3 0.33", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.27", "5 0.27", "9 0.42" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 12 hydrophobe", "1 2 cation", "5 2 4 5 6 7 rings", "6 11 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 2 } } }