PC-Compounds ::= { { id { id cid 59952760 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 3, 8, 16, 32, 5, 6, 8, 9, 11, 10, 12, 9, 10, 15, 13, 22, 23, 14, 24, 25, 26, 27, 14, 28, 29, 30, 31, 17, 18, 19, 33, 20, 34, 21, 35, 21, 36, 37 }, order { double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 3, right 8, rtop 4, rbottom 13, parity any, 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 }, conformers { { x { { 9439, 10, -4 }, { 6934, 10, -4 }, { 18211, 10, -4 }, { -17207, 10, -4 }, { -27842, 10, -4 }, { -19635, 10, -4 }, { -43191, 10, -4 }, { -3593, 10, -4 }, { -40827, 10, -4 }, { -32613, 10, -4 }, { -25682, 10, -4 }, { -8916, 10, -4 }, { -1754, 10, -4 }, { -13626, 10, -4 }, { -57045, 10, -4 }, { 3059, 10, -3 }, { 31287, 10, -4 }, { 42194, 10, -4 }, { 43587, 10, -4 }, { 54496, 10, -4 }, { 55192, 10, -4 }, { -49158, 10, -4 }, { -34569, 10, -4 }, { -34319, 10, -4 }, { -1656, 10, -4 }, { -3979, 10, -4 }, { -12976, 10, -4 }, { -12267, 10, -4 }, { -64474, 10, -4 }, { -5849, 10, -3 }, { -5902, 10, -3 }, { 18531, 10, -4 }, { 22474, 10, -4 }, { 41784, 10, -4 }, { 44134, 10, -4 }, { 63531, 10, -4 }, { 64769, 10, -4 } }, y { { -24989, 10, -4 }, { 1739, 10, -4 }, { -5578, 10, -4 }, { 368, 10, -4 }, { -8377, 10, -4 }, { 14078, 10, -4 }, { 10437, 10, -4 }, { -5321, 10, -4 }, { -3223, 10, -4 }, { 19061, 10, -4 }, { -2277, 10, -3 }, { 24078, 10, -4 }, { -20189, 10, -4 }, { -28424, 10, -4 }, { 15799, 10, -4 }, { 4, 10, -4 }, { 13253, 10, -4 }, { -7697, 10, -4 }, { 18802, 10, -4 }, { -2149, 10, -4 }, { 111, 10, -2 }, { -989, 10, -3 }, { 29702, 10, -4 }, { -29003, 10, -4 }, { 24499, 10, -4 }, { 21884, 10, -4 }, { 34218, 10, -4 }, { -39102, 10, -4 }, { 838, 10, -3 }, { 24622, 10, -4 }, { 18578, 10, -4 }, { -14076, 10, -4 }, { 19555, 10, -4 }, { -18036, 10, -4 }, { 29119, 10, -4 }, { -8145, 10, -4 }, { 1542, 10, -3 } }, z { { -1456, 10, -4 }, { -4777, 10, -4 }, { -5451, 10, -4 }, { -999, 10, -4 }, { 1757, 10, -4 }, { -2495, 10, -4 }, { 1479, 10, -4 }, { -2244, 10, -4 }, { 2978, 10, -4 }, { -1251, 10, -4 }, { 3387, 10, -4 }, { -5435, 10, -4 }, { -478, 10, -4 }, { 2382, 10, -4 }, { 28, 10, -2 }, { -1898, 10, -4 }, { 2406, 10, -4 }, { -2672, 10, -4 }, { 5938, 10, -4 }, { 861, 10, -4 }, { 5166, 10, -4 }, { 5133, 10, -4 }, { -2379, 10, -4 }, { 5502, 10, -4 }, { 2739, 10, -4 }, { -14954, 10, -4 }, { -6414, 10, -4 }, { 3631, 10, -4 }, { -32, 10, -3 }, { -3528, 10, -4 }, { 13201, 10, -4 }, { -10975, 10, -4 }, { 3135, 10, -4 }, { -6004, 10, -4 }, { 9291, 10, -4 }, { 261, 10, -4 }, { 7917, 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 "0392CE7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874267, 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 { 30475, 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 18339630231781120362", "10411042 1 17689999359418390563", "10493431 412 18411706461428898473", "1100329 8 18337676416144647397", "11045977 3 18343582962523040656", "11112241 14 16556475340016301904", "11132069 177 18334580152529418133", "11578080 2 13684925726248569361", "11595378 159 17458613489677438920", "12107183 9 18263634075180866386", "12236239 1 17458346355543405332", "12390115 104 18271261446881368473", "12403259 415 18201724011257167848", "12596602 18 16732988669138996696", "12788726 201 17245852702593163602", "13140716 1 18263372550063351449", "13402501 40 18413388735024520576", "14341114 176 18410015438215066296", "14420673 8 18262797347017167106", "14787075 74 18202277005387057237", "14790565 3 18339085895578337905", "15042514 8 18262806310223302683", "15196674 1 18411701019161865936", "15256400 18 18409168801176037604", "15295992 7 17916855920098798488", "19784866 170 18335423439583269473", "20510252 161 18341897406580471904", "20645477 56 18409170995434801454", "21033648 29 17917136313002135624", "21065198 57 18339642343282796354", "21236236 1 18341611559923451487", "21859007 373 17243564296556326397", "22182313 1 18267329598012536415", "22224240 67 18410581657065699361", "23227448 37 18342174504969748686", "23402539 116 18412820304824341383", "23557571 272 18270410506654387238", "23558518 356 17900542581577138544", "23559900 14 18342740707025783118", "2748010 2 18191323602032045311", "335352 9 18411138005153246230", "34934 24 18410570652969025055", "350125 39 18119814607765158638", "351380 180 18342455941592498660", "3545911 37 18411983551017140020", "3680242 22 18337673005929597864", "4073 2 18187649163332130586", "4214541 1 18410855486451899064", "4340502 62 18339086999674121797", "5104073 3 18336822091641323040", "58807428 26 18187364302934948363", "5924683 9 18199181969922017295", "59755656 215 18340211778552588438", "7064713 232 18335708234142913092", "9709674 26 18342181076771332726", "9981440 41 18334577936622193291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41634, 10, -2 }, { 1158, 10, -2 }, { 284, 10, -2 }, { 7, 10, -1 }, { 787, 10, -2 }, { 102, 10, -2 }, { -1, 10, -2 }, { -574, 10, -2 }, { -192, 10, -2 }, { -159, 10, -2 }, { -9, 10, -2 }, { 1, 10, -1 }, { -7, 10, -2 }, { 64, 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 { 916108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 6, 5, 4, 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 { "31", "1 -0.57", "10 -0.15", "11 -0.18", "12 0.14", "13 0.56", "14 -0.14", "15 0.14", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.49", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "3 -0.46", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.09", "5 0.03", "6 -0.14", "7 -0.14", "8 0.36", "9 -0.15" } }, { 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 { 2, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 16 17 18 19 20 21 rings", "6 4 5 6 7 9 10 rings", "6 4 5 8 11 13 14 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }