PC-Compounds ::= { { id { id cid 66882002 }, 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 }, element { o, o, o, o, o, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 12, 20, 22, 20, 7, 7, 15, 21, 30, 10, 11, 13, 10, 11, 20, 14, 23, 16, 17, 14, 24, 25, 18, 19, 18, 26, 19, 27, 28, 29, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 9572, 10, -4 }, { -13216, 10, -4 }, { -31104, 10, -4 }, { -42454, 10, -4 }, { -50194, 10, -4 }, { 53937, 10, -4 }, { -40829, 10, -4 }, { -2714, 10, -4 }, { -18665, 10, -4 }, { -27909, 10, -4 }, { -6068, 10, -4 }, { 20573, 10, -4 }, { -11959, 10, -4 }, { -24555, 10, -4 }, { 42734, 10, -4 }, { 30598, 10, -4 }, { 21629, 10, -4 }, { 41678, 10, -4 }, { 32709, 10, -4 }, { -21821, 10, -4 }, { 5336, 10, -3 }, { -153, 10, -2 }, { 951, 10, -4 }, { -9402, 10, -4 }, { -31655, 10, -4 }, { 29822, 10, -4 }, { 14081, 10, -4 }, { 49415, 10, -4 }, { 33304, 10, -4 }, { 61452, 10, -4 }, { 52181, 10, -4 }, { 6271, 10, -3 }, { 45198, 10, -4 }, { -7716, 10, -4 }, { -252, 10, -2 }, { -14193, 10, -4 } }, y { { -21764, 10, -4 }, { 23921, 10, -4 }, { 18252, 10, -4 }, { 3763, 10, -4 }, { -3283, 10, -4 }, { 10608, 10, -4 }, { -1844, 10, -4 }, { -16832, 10, -4 }, { 1313, 10, -4 }, { -6744, 10, -4 }, { -3731, 10, -4 }, { -13737, 10, -4 }, { -2489, 10, -3 }, { -19844, 10, -4 }, { 2434, 10, -4 }, { -12428, 10, -4 }, { -6961, 10, -4 }, { -4341, 10, -4 }, { 1123, 10, -4 }, { 15044, 10, -4 }, { 22163, 10, -4 }, { 37777, 10, -4 }, { 2556, 10, -4 }, { -35102, 10, -4 }, { -26245, 10, -4 }, { -1768, 10, -3 }, { -799, 10, -3 }, { -3401, 10, -4 }, { 6165, 10, -4 }, { 10152, 10, -4 }, { 19415, 10, -4 }, { 27797, 10, -4 }, { 28852, 10, -4 }, { 43565, 10, -4 }, { 40912, 10, -4 }, { 39565, 10, -4 } }, z { { -6243, 10, -4 }, { -1204, 10, -4 }, { -14537, 10, -4 }, { 17858, 10, -4 }, { -1438, 10, -4 }, { 3912, 10, -4 }, { 6767, 10, -4 }, { -3085, 10, -4 }, { -3276, 10, -4 }, { 3374, 10, -4 }, { -6504, 10, -4 }, { -3725, 10, -4 }, { 3564, 10, -4 }, { 6794, 10, -4 }, { 1348, 10, -4 }, { -13336, 10, -4 }, { 8422, 10, -4 }, { -108, 10, -2 }, { 10959, 10, -4 }, { -7033, 10, -4 }, { 1232, 10, -3 }, { -4138, 10, -4 }, { -1194, 10, -3 }, { 6253, 10, -4 }, { 11977, 10, -4 }, { -22816, 10, -4 }, { 16173, 10, -4 }, { -18376, 10, -4 }, { 20562, 10, -4 }, { -2895, 10, -4 }, { 22849, 10, -4 }, { 11482, 10, -4 }, { 9398, 10, -4 }, { 1199, 10, -4 }, { -695, 10, -4 }, { -14874, 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 "03FC89D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 917939, 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 { 45753, 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 { "10498660 4 18336824186989627708", "10670039 82 18261127236051275764", "11132069 177 18336554884119149223", "11595378 159 17822561764309313320", "12035758 1 18189068619800406211", "12173636 292 18263361395611011743", "12403259 415 18338240358008271358", "12596602 18 16660647409986221824", "13140716 1 18117851112016043795", "13402501 40 18342452677496819536", "13583140 156 16733252517321569471", "13764800 53 18262237720423530951", "13965767 371 17244981528469126748", "14341114 328 17676774274765899922", "18186145 218 17917428675246486278", "200 152 13406791151002695722", "20510252 161 18337393729970769905", "20645477 56 18411985780036828742", "20645477 70 17346608439543235326", "21049683 118 17100307780260981761", "21652331 79 18410291419574904648", "22182937 141 18053951649411884209", "23227448 37 18268706280737298660", "23503958 25 18337962177503617652", "23557571 272 18334585624528652678", "23559900 14 17977376140509831311", "3187 122 18040434378056346909", "350125 39 18047199548463448687", "3524813 1 18272644667058616856", "5104073 3 18189057490938684107", "574716 61 14045167654124655560", "621550 34 18271535203875889847", "633830 44 17632022948508258382", "7808743 9 18267581485148766848" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41344, 10, -2 }, { 102, 10, -1 }, { 308, 10, -2 }, { 124, 10, -2 }, { 68, 10, -1 }, { 242, 10, -2 }, { 8, 10, -2 }, { 376, 10, -2 }, { 246, 10, -2 }, { -114, 10, -2 }, { -31, 10, -2 }, { 2, 10, -1 }, { 14, 10, -2 }, { 187, 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 { 885369, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 229, 10, 0 } } } } }, 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, 16, 23, 21, 22, 2, 15, 20, 18, 3, 17, 6, 13, 5, 4, 14, 10, 19, 9, 11, 7, 12, 8 } } } } }, 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 -0.17", "10 0.13", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.63", "21 0.37", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.4", "4 -0.52", "5 -0.52", "6 -0.87", "7 0.91", "8 0.08", "9 0.09" } }, { 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 { 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 12 15 16 17 18 19 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }