PC-Compounds ::= { { id { id cid 67250148 }, 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, 37, 38, 39 }, element { o, o, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 14, 16, 4, 5, 7, 6, 23, 24, 10, 11, 8, 25, 26, 9, 12, 10, 27, 28, 11, 13, 29, 15, 30, 14, 31, 15, 32, 17, 33, 34, 18, 19, 20, 35, 21, 36, 22, 37, 22, 38, 39 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -5145, 10, -3 }, { 21707, 10, -4 }, { -33154, 10, -4 }, { -43768, 10, -4 }, { -35733, 10, -4 }, { -56713, 10, -4 }, { -19621, 10, -4 }, { -6043, 10, -3 }, { -13306, 10, -4 }, { -49099, 10, -4 }, { -23524, 10, -4 }, { -12368, 10, -4 }, { 78, 10, -3 }, { 8086, 10, -4 }, { 1588, 10, -4 }, { 27755, 10, -4 }, { 42674, 10, -4 }, { 49867, 10, -4 }, { 49348, 10, -4 }, { 63736, 10, -4 }, { 63216, 10, -4 }, { 7041, 10, -3 }, { -45119, 10, -4 }, { -40489, 10, -4 }, { -64836, 10, -4 }, { -55439, 10, -4 }, { -69265, 10, -4 }, { -62781, 10, -4 }, { -22073, 10, -4 }, { -17349, 10, -4 }, { 5228, 10, -4 }, { 739, 10, -3 }, { 25034, 10, -4 }, { 24725, 10, -4 }, { 44782, 10, -4 }, { 43858, 10, -4 }, { 69337, 10, -4 }, { 68413, 10, -4 }, { 81208, 10, -4 } }, y { { -25151, 10, -4 }, { 69, 10, -2 }, { 5983, 10, -4 }, { 15919, 10, -4 }, { -753, 10, -3 }, { 10356, 10, -4 }, { 8428, 10, -4 }, { -3, 10, -1 }, { -4044, 10, -4 }, { -13088, 10, -4 }, { -13953, 10, -4 }, { 2043, 10, -3 }, { -4568, 10, -4 }, { 7351, 10, -4 }, { 19655, 10, -4 }, { -6008, 10, -4 }, { -4421, 10, -4 }, { -3985, 10, -4 }, { -3382, 10, -4 }, { -2511, 10, -4 }, { -1908, 10, -4 }, { -1473, 10, -4 }, { 18807, 10, -4 }, { 24645, 10, -4 }, { 17575, 10, -4 }, { 8924, 10, -4 }, { -7123, 10, -4 }, { -1649, 10, -4 }, { -24671, 10, -4 }, { 30063, 10, -4 }, { -14439, 10, -4 }, { 28848, 10, -4 }, { -11901, 10, -4 }, { -1145, 10, -3 }, { -4759, 10, -4 }, { -3682, 10, -4 }, { -2166, 10, -4 }, { -1093, 10, -4 }, { -323, 10, -4 } }, z { { 55, 10, -4 }, { -582, 10, -4 }, { -522, 10, -4 }, { -786, 10, -4 }, { -265, 10, -4 }, { 5116, 10, -4 }, { -639, 10, -4 }, { -1298, 10, -4 }, { -245, 10, -4 }, { -232, 10, -4 }, { 13, 10, -4 }, { -1066, 10, -4 }, { -216, 10, -4 }, { -605, 10, -4 }, { -1035, 10, -4 }, { -132, 10, -4 }, { 147, 10, -4 }, { -11797, 10, -4 }, { 12349, 10, -4 }, { -11536, 10, -4 }, { 12611, 10, -4 }, { 667, 10, -4 }, { -11268, 10, -4 }, { 4949, 10, -4 }, { 3737, 10, -4 }, { 15926, 10, -4 }, { 3693, 10, -4 }, { -11916, 10, -4 }, { 307, 10, -4 }, { -1413, 10, -4 }, { 75, 10, -4 }, { -1353, 10, -4 }, { -8989, 10, -4 }, { 8912, 10, -4 }, { -2137, 10, -3 }, { 21723, 10, -4 }, { -20835, 10, -4 }, { 22112, 10, -4 }, { 871, 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 "040227E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 521255, 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 { 35702, 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 { "10 15 18060125571422680978", "10299344 5 18040718056693560850", "10411042 1 18194683890377206607", "10906281 52 18262537925805347418", "10968037 39 18333733519838233996", "11315181 36 18413673525916229609", "11524674 6 16917065564113000423", "11578080 2 13109866842548315129", "11963148 33 18410287038915296974", "12091667 2 17022621962061096029", "12166972 35 17530968003463013972", "12236239 1 17749389244042653712", "12516196 113 18131632283584917920", "12596602 18 15267058168229496630", "12730499 353 17418375784328911086", "13288520 33 18411138048050054405", "13533116 47 14548743868261769822", "13685833 64 18411420643533324379", "13740256 8 18410293644320491185", "13862211 1 18335698368734668755", "1420 363 18060701684881236222", "14251752 14 17603860083633891117", "14251764 18 18334296461866398019", "14341114 176 16702303464592584400", "15183329 4 18187082853711794767", "15196674 1 18410856611633376613", "15348495 7 17489298750221313634", "15927050 60 17622443162142803916", "16087824 20 18264205813239417789", "17093844 174 18411416207417702705", "17492 89 17977384164347360819", "18006028 8 18272649056388728909", "18927931 339 18412826911069786879", "200 152 16298384635255898708", "20374829 77 18408039628171792917", "20567600 75 16988848237209648100", "21033648 29 16916489381422855488", "21150785 3 14851605518426813763", "21267235 1 18337115657204399587", "21623969 137 17132120130485594406", "220451 1 18186803556457738922", "22224240 67 16845567630225722502", "2297311 6 18272377455805485004", "2303208 19 17703799106756730118", "23035841 295 18335702719773611218", "23081809 10 17603868892896514940", "23198884 109 15140676973496791325", "23402539 116 18410007736942754071", "23522609 53 17970656067343857164", "23536379 177 15936406723904357340", "23559900 14 18343294903087223937", "3004659 81 18261116287947412084", "335352 9 18409445891645345005", "3383291 50 18336547235115413107", "34797466 226 18130795573080837476", "397830 11 17130411587894576338", "4073 2 18041284387081715106", "4325135 7 18186804673808430566", "4463277 17 18410294713746424284", "5104073 3 18340492282835061529", "542803 24 17530966873928383590", "559249 180 18335417967948006027", "59755656 215 18202005395860600678", "59755656 520 16298108696286266027", "67856867 119 18188776166502652052", "7226269 152 17916870110861064505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43603, 10, -2 }, { 1825, 10, -2 }, { 172, 10, -2 }, { 9, 10, -1 }, { 1548, 10, -2 }, { 12, 10, -2 }, { 4, 10, -2 }, { -412, 10, -2 }, { 74, 10, -2 }, { -288, 10, -2 }, { -4, 10, -2 }, { 149, 10, -2 }, { -5, 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 { 966596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2338, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 15, 10, 20, 28, 13, 24, 3, 27, 11, 23, 9, 26, 8, 18, 25, 21, 19, 2, 14, 12, 6, 32, 7, 4, 31, 30, 5, 29, 17, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.59", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.42", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "29 0.15", "3 0.05", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.26", "5 -0.24", "7 -0.15", "8 0.06" } }, { 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 { 36, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 5 7 9 11 rings", "6 17 18 19 20 21 22 rings", "6 3 4 5 6 8 10 rings", "6 7 9 12 13 14 15 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 2 } } }