PC-Compounds ::= { { id { id cid 16195593 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 16, 17, 18, 20, 20, 20 }, aid2 { 19, 21, 9, 9, 11, 17, 12, 18, 17, 21, 23, 19, 21, 27, 13, 15, 28, 29, 12, 13, 16, 15, 15, 16, 20, 22, 18, 19, 24, 25, 26 }, order { double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -33047, 10, -4 }, { -49162, 10, -4 }, { 23752, 10, -4 }, { 23739, 10, -4 }, { -2988, 10, -4 }, { -7451, 10, -4 }, { -26452, 10, -4 }, { -4128, 10, -3 }, { 22764, 10, -4 }, { 44523, 10, -4 }, { 7315, 10, -4 }, { 5053, 10, -4 }, { 20417, 10, -4 }, { 29041, 10, -4 }, { 31274, 10, -4 }, { 15969, 10, -4 }, { -15483, 10, -4 }, { -17551, 10, -4 }, { -31173, 10, -4 }, { 40348, 10, -4 }, { -39607, 10, -4 }, { 14167, 10, -4 }, { -245, 10, -2 }, { 46534, 10, -4 }, { 4654, 10, -3 }, { 36784, 10, -4 }, { -50838, 10, -4 }, { 52409, 10, -4 }, { 4629, 10, -3 } }, y { { 25558, 10, -4 }, { -17743, 10, -4 }, { -26642, 10, -4 }, { -26676, 10, -4 }, { -10594, 10, -4 }, { 16868, 10, -4 }, { -14311, 10, -4 }, { 3904, 10, -4 }, { -2075, 10, -3 }, { -2869, 10, -4 }, { -1935, 10, -4 }, { 11959, 10, -4 }, { -6654, 10, -4 }, { 15775, 10, -4 }, { 2087, 10, -4 }, { 20608, 10, -4 }, { -5585, 10, -4 }, { 798, 10, -3 }, { 13446, 10, -4 }, { 25537, 10, -4 }, { -9961, 10, -4 }, { 31347, 10, -4 }, { -24275, 10, -4 }, { 24263, 10, -4 }, { 2426, 10, -3 }, { 35898, 10, -4 }, { 7352, 10, -4 }, { 345, 10, -3 }, { -12821, 10, -4 } }, z { { 12, 10, -4 }, { -13, 10, -4 }, { 10994, 10, -4 }, { -10958, 10, -4 }, { -12, 10, -4 }, { 4, 10, -4 }, { -1, 10, -3 }, { 9, 10, -4 }, { 1, 10, -3 }, { 1, 10, -4 }, { -7, 10, -4 }, { -1, 10, -4 }, { -1, 10, -3 }, { -8, 10, -4 }, { -1, 10, -3 }, { -3, 10, -4 }, { -8, 10, -4 }, { 1, 10, -4 }, { 12, 10, -4 }, { -6, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -18, 10, -4 }, { 894, 10, -3 }, { -8948, 10, -4 }, { -1, 10, -3 }, { 13, 10, -4 }, { -17, 10, -4 }, { -21, 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 "00F7200900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 767601, 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 { 66174, 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 { "10090160 65 18118114999048709087", "10608611 8 18410291397958026637", "10616163 171 18412827997158435919", "10967382 1 18338799017157332420", "10980938 120 18412545426890977784", "11471102 20 18338231677858247412", "11578080 2 17241873303559901924", "13140716 1 18266457611954811217", "14178342 30 18339066091588975424", "14223421 5 18410575076226183717", "14289901 80 18411136939737599649", "14790565 3 17977674425983679540", "14866123 147 16542715617513869234", "15042514 8 17183900269123064690", "15196674 1 18410855490246070149", "15442244 35 18266740177679187033", "15536298 74 18341895207789532500", "16945 1 18338517559360620869", "17492 89 18411982429973309599", "18186145 218 18041280946322124775", "19591789 44 18339924917396542982", "200 152 18201718500618895977", "20510252 161 18343305902836079121", "20645477 70 18412544327231852070", "20691752 17 17458067023359762473", "21267235 1 18411145748451883230", "21421861 104 18187640267405087690", "21501502 16 18410855430353651529", "21709351 56 18408879638208075396", "221490 88 18410019814201178498", "2334 1 18410854347926843435", "23366157 5 18113902628653841640", "23463225 33 18410573946597069741", "23558518 356 18261118452589654641", "23559900 14 18198339559536872542", "2748010 2 18337952294446077541", "2871803 45 18336825389596073823", "335352 9 17978510836820439165", "33824 294 18337389447725066434", "34934 24 18339073779432533772", "350125 39 18410858775869710321", "4214541 1 18410856529902436389", "4280585 95 17838348380658084270", "474 4 17823139093565516684", "474229 33 18193838369349277288", "5104073 3 18410856576941362273", "6138700 20 18410300182204903134", "7364860 26 18341896273210200460", "9709674 26 18409736157465685371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37881, 10, -2 }, { 838, 10, -2 }, { 294, 10, -2 }, { 67, 10, -2 }, { 43, 10, -1 }, { 46, 10, -2 }, { 0, 10, 0 }, { -13, 10, -2 }, { 0, 10, 0 }, { -142, 10, -2 }, { 0, 10, 0 }, { -23, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 849741, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1986, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.9", "11 0.31", "12 0.31", "13 0.13", "14 -0.14", "15 0.1", "16 -0.15", "17 0.43", "18 0.4", "19 0.54", "2 -0.57", "20 0.14", "21 0.69", "22 0.15", "23 0.37", "27 0.37", "28 0.4", "29 0.4", "3 -0.52", "4 -0.52", "5 -0.62", "6 -0.62", "7 -0.55", "8 -0.49", "9 0.91" } }, { 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 { 1, 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 { "13", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 11 12 13 14 15 16 rings", "6 5 6 11 12 17 18 rings", "6 7 8 17 18 19 21 rings" } } }, count { heavy-atom 21, 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 59 } } }