PC-Compounds ::= { { id { id cid 6926661 }, 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 }, element { s, n, n, n, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 5, 10, 6, 7, 18, 19, 8, 9, 10, 10, 11, 11, 8, 20, 21, 9, 22, 23, 24, 25, 26, 27, 12, 13, 14, 15, 28, 16, 29, 17, 30, 17, 31, 32 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -7683, 10, -4 }, { -50384, 10, -4 }, { -23926, 10, -4 }, { -15, 10, -4 }, { 889, 10, -3 }, { -39153, 10, -4 }, { -47755, 10, -4 }, { -26481, 10, -4 }, { -34981, 10, -4 }, { -11003, 10, -4 }, { 1076, 10, -3 }, { 2408, 10, -3 }, { 26065, 10, -4 }, { 34932, 10, -4 }, { 38968, 10, -4 }, { 47834, 10, -4 }, { 49852, 10, -4 }, { -59021, 10, -4 }, { -52195, 10, -4 }, { -38233, 10, -4 }, { -41994, 10, -4 }, { -56436, 10, -4 }, { -46964, 10, -4 }, { -27375, 10, -4 }, { -18194, 10, -4 }, { -33279, 10, -4 }, { -36448, 10, -4 }, { 17791, 10, -4 }, { 33725, 10, -4 }, { 40544, 10, -4 }, { 56312, 10, -4 }, { 59898, 10, -4 } }, y { { 21816, 10, -4 }, { -9146, 10, -4 }, { 58, 10, -3 }, { -2039, 10, -4 }, { 195, 10, -2 }, { -18079, 10, -4 }, { 522, 10, -3 }, { -13681, 10, -4 }, { 962, 10, -3 }, { 5197, 10, -4 }, { 6476, 10, -4 }, { 1025, 10, -4 }, { -12624, 10, -4 }, { 9421, 10, -4 }, { -17905, 10, -4 }, { 4141, 10, -4 }, { -9522, 10, -4 }, { -12117, 10, -4 }, { -10275, 10, -4 }, { -17301, 10, -4 }, { -28289, 10, -4 }, { 10889, 10, -4 }, { 6108, 10, -4 }, { -1539, 10, -3 }, { -19893, 10, -4 }, { 20034, 10, -4 }, { 9517, 10, -4 }, { -19396, 10, -4 }, { 20098, 10, -4 }, { -2854, 10, -3 }, { 10661, 10, -4 }, { -13632, 10, -4 } }, z { { -2781, 10, -4 }, { 675, 10, -4 }, { 1262, 10, -4 }, { 987, 10, -4 }, { -2904, 10, -4 }, { -3456, 10, -4 }, { -2389, 10, -4 }, { 3716, 10, -4 }, { 4648, 10, -4 }, { 108, 10, -4 }, { -773, 10, -4 }, { -301, 10, -4 }, { -2261, 10, -4 }, { 2109, 10, -4 }, { -1807, 10, -4 }, { 2562, 10, -4 }, { 605, 10, -4 }, { -407, 10, -3 }, { 10748, 10, -4 }, { -14342, 10, -4 }, { -752, 10, -4 }, { 1098, 10, -4 }, { -13277, 10, -4 }, { 14516, 10, -4 }, { 118, 10, -4 }, { 1794, 10, -4 }, { 15525, 10, -4 }, { -4222, 10, -4 }, { 3759, 10, -4 }, { -3346, 10, -4 }, { 4457, 10, -4 }, { 959, 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 "0069B14500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 394704, 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 { 35751, 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 { "11806522 49 18408886252325666476", "12032990 46 18410013217379182252", "12107183 9 17623016689861664882", "12555020 224 18409720777878791319", "12596602 18 16200146633851863642", "13167823 11 18413669119021405255", "13288520 33 18411139125617321301", "13544653 18 18408891745298720296", "13583140 156 15482100566674761787", "13862211 1 18407754837343517651", "14115302 16 17458636639287140918", "14251764 18 18273501182875347457", "14252887 29 17846226535809580054", "15196674 1 18410856563966678210", "15352361 1 18410292518769962823", "15375358 24 18410013234258514034", "17492 89 18121781892267110067", "17834072 33 18412545444012909188", "17834072 8 18187357715198408077", "1813 80 17603308150060594124", "18186145 218 15864075407110691077", "19141452 34 18412546505249541975", "200 152 18201718461726722633", "20261772 1 17989202668362150446", "20281475 54 18410298012123201548", "20374829 77 18334572425746044051", "20645477 70 18261955249040644862", "21250096 35 18342457045156299307", "21267235 1 18410302410180145155", "21673915 165 18413107255868809098", "221490 88 18118129292874151403", "22485316 2 18411135831303558634", "23402539 116 18335414655947764374", "23557571 272 18270404884690227716", "23559900 14 18341325664913846456", "239999 70 18201726146135703302", "26918003 58 18272649030602750272", "2871803 45 18261391118367076930", "3004659 81 18186520995144394078", "335352 9 18410011014641442373", "33824 294 18410572873467539322", "42 15 18341896285578189585", "4214541 1 18412263904754243801", "4921388 177 16226057742373441587", "5104073 3 18413389830161599400", "5283173 99 18115577145987349413", "5374978 207 18410286996059335400", "542803 24 13623530142902339518", "559249 180 18336261250348343531", "76465 3 18187920617817914586", "77779 3 18413109450512350616", "83771 10 18410292497543228076", "9709674 26 18190745426060876603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33378, 10, -2 }, { 1122, 10, -2 }, { 202, 10, -2 }, { 66, 10, -2 }, { 8, 10, -1 }, { 12, 10, -2 }, { 0, 10, 0 }, { -41, 10, -1 }, { -31, 10, -2 }, { 32, 10, -2 }, { 19, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { 8, 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 { 70142, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1897, 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 "2012.02.08" }, value ivec { 1, 5, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.46", "11 0.46", "12 0.05", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.45", "19 0.45", "2 -0.91", "28 0.15", "29 0.15", "3 -0.82", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.51", "6 0.5", "7 0.5", "8 0.37", "9 0.37" } }, { 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 { 32, 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 { "7", "1 2 cation", "1 2 donor", "3 3 4 10 cation", "3 4 5 11 cation", "5 1 4 5 10 11 rings", "6 12 13 14 15 16 17 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 17, 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 } } }