PC-Compounds ::= { { id { id cid 21183 }, 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 { o, o, o, o, o, o, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 7, 25, 8, 26, 9, 10, 11, 12, 8, 9, 10, 11, 12, 13, 14, 15, 16, 14, 17, 18, 16, 19, 20, 21, 27, 22, 28, 23, 29, 24, 30, 22, 31, 32, 24, 33, 34 }, order { single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 { { -6728, 10, -4 }, { 6729, 10, -4 }, { -21248, 10, -4 }, { -228, 10, -4 }, { 21249, 10, -4 }, { 229, 10, -4 }, { -646, 10, -3 }, { 646, 10, -3 }, { -18551, 10, -4 }, { -7947, 10, -4 }, { 18552, 10, -4 }, { 7947, 10, -4 }, { -26543, 10, -4 }, { -20379, 10, -4 }, { 26542, 10, -4 }, { 20379, 10, -4 }, { -38443, 10, -4 }, { -25854, 10, -4 }, { 38443, 10, -4 }, { 25853, 10, -4 }, { -4414, 10, -3 }, { -37905, 10, -4 }, { 4414, 10, -3 }, { 37905, 10, -4 }, { -15059, 10, -4 }, { 15058, 10, -4 }, { -43255, 10, -4 }, { -21068, 10, -4 }, { 43256, 10, -4 }, { 21067, 10, -4 }, { -53504, 10, -4 }, { -42541, 10, -4 }, { 53503, 10, -4 }, { 4254, 10, -3 } }, y { { -23845, 10, -4 }, { -23845, 10, -4 }, { -20949, 10, -4 }, { 4769, 10, -4 }, { -20949, 10, -4 }, { 477, 10, -3 }, { -12745, 10, -4 }, { -12745, 10, -4 }, { -12745, 10, -4 }, { 226, 10, -4 }, { -12745, 10, -4 }, { 226, 10, -4 }, { -832, 10, -4 }, { 6708, 10, -4 }, { -832, 10, -4 }, { 6707, 10, -4 }, { 3131, 10, -4 }, { 18533, 10, -4 }, { 3131, 10, -4 }, { 18532, 10, -4 }, { 1506, 10, -3 }, { 22689, 10, -4 }, { 15061, 10, -4 }, { 22689, 10, -4 }, { -23633, 10, -4 }, { -23633, 10, -4 }, { -2707, 10, -4 }, { 24437, 10, -4 }, { -2707, 10, -4 }, { 24436, 10, -4 }, { 18523, 10, -4 }, { 31937, 10, -4 }, { 18524, 10, -4 }, { 31938, 10, -4 } }, z { { -12582, 10, -4 }, { 12582, 10, -4 }, { 13842, 10, -4 }, { -20075, 10, -4 }, { -13841, 10, -4 }, { 20076, 10, -4 }, { -4001, 10, -4 }, { 4001, 10, -4 }, { 5273, 10, -4 }, { -11842, 10, -4 }, { -5273, 10, -4 }, { 11843, 10, -4 }, { 2337, 10, -4 }, { -7613, 10, -4 }, { -2337, 10, -4 }, { 7613, 10, -4 }, { 8124, 10, -4 }, { -12197, 10, -4 }, { -8124, 10, -4 }, { 12197, 10, -4 }, { 3594, 10, -4 }, { -647, 10, -3 }, { -3593, 10, -4 }, { 647, 10, -3 }, { -17595, 10, -4 }, { 17596, 10, -4 }, { 15886, 10, -4 }, { -19926, 10, -4 }, { -15885, 10, -4 }, { 19926, 10, -4 }, { 7891, 10, -4 }, { -9805, 10, -4 }, { -7891, 10, -4 }, { 9804, 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 "000052BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 670593, 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 { 61077, 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 { "10165383 225 18341341057971010024", "10498660 4 18335127679577455261", "10863032 1 18413109463297142587", "10948715 1 18410573985151451139", "1100329 8 16608290486826024004", "11578080 2 18122659164542060741", "12173636 292 18261949755809121894", "12363563 72 9655294881816859504", "12633257 1 18187911842571754256", "12730499 353 18343027679249474275", "12788726 201 16302926897699190914", "128993 33 18338503196979680397", "13464514 151 18342177717858623400", "13965767 371 17169818994929797109", "14178342 30 17676775348355224283", "14341114 328 16298394568977548020", "14713325 29 18051971712801467978", "14787075 74 18411695522141927225", "16945 1 17846785109064778066", "18186145 218 18131633417567021344", "18981168 100 18058427950210738520", "19862831 5 15913326909548474920", "23114952 82 18271532979034876966", "231179 274 18341612598851823968", "23175994 123 17911526393549026694", "23227448 37 18268991062559681036", "23419403 2 17910998761095849311", "23493267 7 18334855047837608898", "23557571 272 18116448100877376667", "23559900 14 17315076550259895071", "238 59 18052788422133903765", "25 1 18272651255580601176", "2637199 183 17917996048815716805", "427121 178 17822861870484837049", "463206 1 11455894662964056573", "474 4 18201155434780803881", "6287921 2 17836084850766447484", "633830 44 18125434220928585637", "6442390 28 18333737935286569891", "7399639 24 16908888732840063128", "7808743 9 18114187475048621908" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 728, 10, -2 }, { 256, 10, -2 }, { 154, 10, -2 }, { 0, 10, 0 }, { 37, 10, -2 }, { 0, 10, 0 }, { -554, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -1 }, { 111, 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 { 1061087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2352, 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, 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 { "34", "1 -0.68", "10 0.42", "11 0.42", "12 0.42", "13 0.09", "14 0.09", "15 0.09", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.4", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.57", "7 0.4", "8 0.4", "9 0.42" } }, { 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 { 14, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 9 10 13 14 rings", "5 8 11 12 15 16 rings", "6 13 14 17 18 21 22 rings", "6 15 16 19 20 23 24 rings" } } }, count { heavy-atom 24, 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 } } }