PC-Compounds ::= { { id { id cid 166553 }, 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 }, element { cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 11, 12, 8, 11, 12, 9, 11, 14, 10, 16, 26, 9, 16, 13, 22, 23, 10, 12, 15, 24, 25, 17, 18, 27, 28, 29, 30, 19, 31, 20, 32, 21, 33, 21, 34 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -60242, 10, -4 }, { 4972, 10, -4 }, { 3774, 10, -3 }, { 21355, 10, -4 }, { -2113, 10, -4 }, { 15377, 10, -4 }, { -6041, 10, -4 }, { 31413, 10, -4 }, { 1893, 10, -4 }, { 15142, 10, -4 }, { 769, 10, -3 }, { 25965, 10, -4 }, { 36249, 10, -4 }, { -16142, 10, -4 }, { 46899, 10, -4 }, { 2369, 10, -4 }, { -24731, 10, -4 }, { -21188, 10, -4 }, { -38368, 10, -4 }, { -34825, 10, -4 }, { -43416, 10, -4 }, { 39938, 10, -4 }, { 27299, 10, -4 }, { 40309, 10, -4 }, { 27794, 10, -4 }, { 23583, 10, -4 }, { 55695, 10, -4 }, { 50083, 10, -4 }, { 43045, 10, -4 }, { -272, 10, -4 }, { -21341, 10, -4 }, { -15067, 10, -4 }, { -44922, 10, -4 }, { -38647, 10, -4 } }, y { { 11431, 10, -4 }, { 21466, 10, -4 }, { -11949, 10, -4 }, { 4878, 10, -4 }, { -82, 10, -3 }, { -31285, 10, -4 }, { -25355, 10, -4 }, { 15321, 10, -4 }, { -14166, 10, -4 }, { -17657, 10, -4 }, { 9404, 10, -4 }, { -8478, 10, -4 }, { 20925, 10, -4 }, { 214, 10, -3 }, { 31671, 10, -4 }, { -3547, 10, -3 }, { -6187, 10, -4 }, { 13341, 10, -4 }, { -3313, 10, -4 }, { 16214, 10, -4 }, { 7888, 10, -4 }, { 11193, 10, -4 }, { 234, 10, -2 }, { 1282, 10, -3 }, { 25121, 10, -4 }, { -37197, 10, -4 }, { 27691, 10, -4 }, { 35403, 10, -4 }, { 40125, 10, -4 }, { -45931, 10, -4 }, { -14475, 10, -4 }, { 19768, 10, -4 }, { -9771, 10, -4 }, { 24897, 10, -4 } }, z { { -1508, 10, -4 }, { 2489, 10, -4 }, { 2368, 10, -4 }, { 3269, 10, -4 }, { 906, 10, -4 }, { -95, 10, -4 }, { -51, 10, -3 }, { 4953, 10, -4 }, { 154, 10, -4 }, { 737, 10, -4 }, { 2404, 10, -4 }, { 2159, 10, -4 }, { -8369, 10, -4 }, { 318, 10, -4 }, { -6711, 10, -4 }, { -76, 10, -3 }, { -6853, 10, -4 }, { 6924, 10, -4 }, { -7419, 10, -4 }, { 6358, 10, -4 }, { -814, 10, -4 }, { 10479, 10, -4 }, { 11118, 10, -4 }, { -14542, 10, -4 }, { -13948, 10, -4 }, { 22, 10, -4 }, { -1552, 10, -4 }, { -16495, 10, -4 }, { -924, 10, -4 }, { -1356, 10, -4 }, { -12964, 10, -4 }, { 13157, 10, -4 }, { -13209, 10, -4 }, { 11667, 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 "00028A9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540211, 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 { 40708, 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 { "10411042 1 17689716363743539386", "10493431 412 18265335186545064260", "10967382 1 18340483353154953739", "1100329 8 18410288112782851090", "12236239 1 17774995731660856107", "12293681 160 17988369264086290528", "12390115 104 18196108834811308128", "12553582 1 17619629086226724175", "12730499 353 18408895031534108481", "12788726 201 17757541233320125306", "13009979 54 17270601248923922083", "13140716 1 18409440410634319466", "13583140 156 16589402285952276920", "13836976 161 18410011005291644414", "138480 1 18050568439385121170", "14178342 30 17836915716658263264", "14767858 380 18125425648184256903", "14790565 3 18411426136860474905", "15196674 1 18411979182935095175", "15342168 16 18261674865107317421", "15442244 35 17838898127554080035", "16945 1 18194678159835604022", "19427546 62 18408042901406520339", "19591789 44 18411420617921860434", "19784866 34 18410294747889943461", "204376 136 18408887377459398505", "20612939 158 18410294687739334757", "20645477 70 18335417911997256857", "20739085 24 18260838059454676844", "21267235 1 18271530776059759511", "21709351 56 18266170639261771245", "22182313 1 18122368988515775734", "2255824 54 18339643317628767602", "2334 1 18339359794253174826", "23366157 5 18189618237347236515", "23559900 14 18199177396098169747", "25147074 1 18264470953774175018", "2748010 2 18338807826589340010", "3091708 16 9261370600423397626", "335352 9 18410293614994114340", "33824 294 18338232665906512395", "350125 39 18337952294842177460", "394222 165 18187357749199541744", "4073 2 18260834800734327803", "474 4 18409448072539132785", "5104073 3 18411697690968329419", "6034566 193 18045802318340309909", "6327066 14 18190460648202068268", "633830 44 18343023280807188341", "7364860 26 18198901422816225051", "8272917 22 18340207384642483445", "84936 182 18202276996290669192", "9709674 26 18267869381075756859", "9981440 41 18265047105987631410", "9999458 23 18261111838071311854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40238, 10, -2 }, { 923, 10, -2 }, { 365, 10, -2 }, { 78, 10, -2 }, { 668, 10, -2 }, { 206, 10, -2 }, { -5, 10, -2 }, { -808, 10, -2 }, { -131, 10, -2 }, { -373, 10, -2 }, { -27, 10, -2 }, { 3, 10, -2 }, { -22, 10, -2 }, { -103, 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 { 868265, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 221, 10, 0 } } } } }, 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, 7, 2, 4, 6, 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 { "25", "1 -0.18", "10 -0.24", "11 0.69", "12 0.71", "14 0.12", "16 0.04", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "26 0.27", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.42", "5 -0.24", "6 0.03", "7 -0.57", "8 0.3", "9 0.29" } }, { 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 { 3, 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 { "8", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 6 7 16 cation", "5 6 7 9 10 16 rings", "6 14 17 18 19 20 21 rings", "6 4 5 9 10 11 12 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 3 } } }