PC-Compounds ::= { { id { id cid 56642945 }, 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 { cl, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 23, 8, 10, 4, 11, 26, 9, 6, 10, 17, 10, 12, 13, 9, 17, 14, 15, 16, 18, 24, 19, 25, 27, 28, 29, 21, 30, 22, 31, 32, 20, 33, 20, 34, 35, 23, 36, 23, 37 }, order { single, single, double, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 9, rtop 8, rbottom 14, 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 }, conformers { { x { { 64715, 10, -4 }, { -1357, 10, -3 }, { 14339, 10, -4 }, { 13743, 10, -4 }, { -30679, 10, -4 }, { -26018, 10, -4 }, { -29429, 10, -4 }, { -9184, 10, -4 }, { 2396, 10, -4 }, { -24275, 10, -4 }, { 26301, 10, -4 }, { -20801, 10, -4 }, { -43023, 10, -4 }, { 1125, 10, -4 }, { 26654, 10, -4 }, { 37825, 10, -4 }, { -15295, 10, -4 }, { -25768, 10, -4 }, { -4799, 10, -3 }, { -39362, 10, -4 }, { 38534, 10, -4 }, { 49704, 10, -4 }, { 50058, 10, -4 }, { -10143, 10, -4 }, { -50013, 10, -4 }, { 6274, 10, -4 }, { 7038, 10, -4 }, { 5018, 10, -4 }, { -9299, 10, -4 }, { 17738, 10, -4 }, { 37924, 10, -4 }, { -11923, 10, -4 }, { -19049, 10, -4 }, { -58578, 10, -4 }, { -4323, 10, -3 }, { 38662, 10, -4 }, { 5861, 10, -3 } }, y { { -22868, 10, -4 }, { 8774, 10, -4 }, { 7957, 10, -4 }, { 19277, 10, -4 }, { 11417, 10, -4 }, { 23676, 10, -4 }, { -8566, 10, -4 }, { 20992, 10, -4 }, { 25976, 10, -4 }, { 4563, 10, -4 }, { 637, 10, -4 }, { -185, 10, -2 }, { -11291, 10, -4 }, { 38952, 10, -4 }, { -11414, 10, -4 }, { 5418, 10, -4 }, { 28431, 10, -4 }, { -31161, 10, -4 }, { -2395, 10, -3 }, { -33885, 10, -4 }, { -18683, 10, -4 }, { -1851, 10, -4 }, { -13901, 10, -4 }, { -16711, 10, -4 }, { -3732, 10, -4 }, { 4215, 10, -4 }, { 4675, 10, -3 }, { 3724, 10, -3 }, { 42161, 10, -4 }, { -1525, 10, -3 }, { 14768, 10, -4 }, { 38292, 10, -4 }, { -38905, 10, -4 }, { -2607, 10, -3 }, { -43741, 10, -4 }, { -28058, 10, -4 }, { 1995, 10, -4 } }, z { { 3465, 10, -4 }, { -3884, 10, -4 }, { 154, 10, -4 }, { -7087, 10, -4 }, { 1269, 10, -3 }, { 15856, 10, -4 }, { -205, 10, -4 }, { -5, 10, -2 }, { -7672, 10, -4 }, { 3015, 10, -4 }, { 94, 10, -3 }, { -4835, 10, -4 }, { 1321, 10, -4 }, { -15769, 10, -4 }, { 7956, 10, -4 }, { -5295, 10, -4 }, { 9265, 10, -4 }, { -7941, 10, -4 }, { -1784, 10, -4 }, { -6415, 10, -4 }, { 8738, 10, -4 }, { -4515, 10, -4 }, { 2502, 10, -4 }, { -6036, 10, -4 }, { 4818, 10, -4 }, { 5, 10, -1 }, { -10894, 10, -4 }, { -25843, 10, -4 }, { -16463, 10, -4 }, { 12852, 10, -4 }, { -10832, 10, -4 }, { 1219, 10, -3 }, { -11526, 10, -4 }, { -617, 10, -4 }, { -8832, 10, -4 }, { 14238, 10, -4 }, { -9419, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D8100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831501, 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 { 30447, 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 { "10483366 6 18118380884159715077", "10616163 171 18341051822342005318", "10622 236 17627213899872239063", "11014199 57 18338518646214628866", "11045515 52 18114175358845367365", "11069576 57 17763731487968273143", "11135609 187 17755868871992583892", "11315621 246 18266469720074462486", "11552529 35 18271804575766226376", "12107183 9 18339934783564039723", "12553582 1 18335411404726482738", "12633257 1 17917721153602277801", "12788726 201 18270978932580308587", "13004483 165 18408876330835298169", "13009979 54 18342185491522569497", "13533116 47 17691402332519466055", "13631057 29 18412261757771495818", "14114206 34 17095803222507062072", "14117953 113 18339359648324442743", "14767858 380 17970081122368899164", "14863182 85 17546719817047874832", "14866123 147 18342461413924250515", "15042514 8 18339924818306320620", "15099037 8 18339366382675049537", "15250474 111 18337108969708633370", "15352361 1 18410290358480989038", "15537594 2 18262254277696478306", "17492 89 18120936363467079459", "17780758 139 18272929380445800538", "1813 80 18115576183814194633", "19141452 34 18339366240661742377", "19319366 153 17186443980356449037", "20291156 8 18338514252325480303", "20775438 99 17259879240964081567", "20775530 9 18338225076499041515", "21033648 29 15698013911230949987", "21857420 4 15472771528352323854", "235170 7 14057013684949153194", "23559900 14 18270107045851202505", "397830 11 18200291253818886106", "4409770 3 17972025951404817869", "46194498 28 16952243459554277575", "484985 159 18189885427183710238", "5104073 3 18201147768738649074", "56633871 153 18341901796538994163", "5924683 9 18341891857641006912", "602551 16 18272653394748686090", "7970288 3 18338231669311433214", "88748 71 18192152822614678835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45029, 10, -2 }, { 1161, 10, -2 }, { 465, 10, -2 }, { 11, 10, -1 }, { 1301, 10, -2 }, { 158, 10, -2 }, { 8, 10, -2 }, { -1287, 10, -2 }, { 92, 10, -2 }, { -341, 10, -2 }, { -113, 10, -2 }, { -33, 10, -2 }, { 68, 10, -2 }, { -229, 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 { 966996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 248, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 39, 29, 22, 27, 32, 35, 21, 16, 20, 4, 34, 31, 41, 30, 10, 17, 38, 18, 13, 3, 12, 5, 6, 36, 28, 2, 40, 15, 33, 9, 23, 14, 37, 24, 19, 11, 8, 7, 26 } } } } }, 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 -0.18", "10 0.62", "11 0.1", "12 -0.15", "13 -0.15", "14 0.06", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 0.15", "25 0.15", "26 0.4", "3 -0.46", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.49", "5 -0.31", "6 -0.31", "8 0.4", "9 0.3" } }, { 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 { 4, 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 3 donor", "1 4 acceptor", "3 2 5 10 cation", "6 11 15 16 21 22 23 rings", "6 2 5 6 8 10 17 rings", "6 7 12 13 18 19 20 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 3 } } }