PC-Compounds ::= { { id { id cid 53675938 }, 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, 40, 41, 42, 43 }, element { s, p, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 5, 6, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 4, 7, 8, 16, 5, 6, 9, 22, 17, 40, 41, 42, 43, 13, 19, 32, 12, 14, 17, 15, 18, 14, 21, 28, 16, 29, 23, 23, 21, 30, 24, 25, 22, 26, 27, 31, 33, 34, 35, 26, 36, 27, 37, 38, 39 }, order { single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -63066, 10, -4 }, { 60862, 10, -4 }, { -13781, 10, -4 }, { -65042, 10, -4 }, { 60566, 10, -4 }, { 76168, 10, -4 }, { -64571, 10, -4 }, { -7139, 10, -3 }, { 50497, 10, -4 }, { 10238, 10, -4 }, { -19746, 10, -4 }, { -29885, 10, -4 }, { -3176, 10, -4 }, { -644, 10, -3 }, { -43192, 10, -4 }, { -46457, 10, -4 }, { -23215, 10, -4 }, { -26418, 10, -4 }, { 22503, 10, -4 }, { 46796, 10, -4 }, { -13146, 10, -4 }, { 59785, 10, -4 }, { -36487, 10, -4 }, { 23296, 10, -4 }, { 33855, 10, -4 }, { 35443, 10, -4 }, { 46002, 10, -4 }, { 1354, 10, -4 }, { -50963, 10, -4 }, { -34044, 10, -4 }, { -10722, 10, -4 }, { 11245, 10, -4 }, { 6812, 10, -3 }, { 61415, 10, -4 }, { -38961, 10, -4 }, { 14674, 10, -4 }, { 33358, 10, -4 }, { 35956, 10, -4 }, { 54759, 10, -4 }, { -1807, 10, -3 }, { -74039, 10, -4 }, { 60783, 10, -4 }, { 79395, 10, -4 } }, y { { -11563, 10, -4 }, { -18656, 10, -4 }, { -20863, 10, -4 }, { -1553, 10, -3 }, { -15689, 10, -4 }, { -22653, 10, -4 }, { -23828, 10, -4 }, { 28, 10, -4 }, { -27982, 10, -4 }, { 24058, 10, -4 }, { 2045, 10, -4 }, { 11442, 10, -4 }, { 19837, 10, -4 }, { 6404, 10, -4 }, { 7083, 10, -4 }, { -6347, 10, -4 }, { -11433, 10, -4 }, { 24922, 10, -4 }, { 17604, 10, -4 }, { 4815, 10, -4 }, { 29077, 10, -4 }, { -2023, 10, -4 }, { -15587, 10, -4 }, { 7679, 10, -4 }, { 21135, 10, -4 }, { 1284, 10, -4 }, { 1474, 10, -3 }, { -738, 10, -4 }, { 14308, 10, -4 }, { 3232, 10, -3 }, { 39567, 10, -4 }, { 33639, 10, -4 }, { 394, 10, -3 }, { -2733, 10, -4 }, { -26077, 10, -4 }, { 4882, 10, -4 }, { 28842, 10, -4 }, { -6385, 10, -4 }, { 17571, 10, -4 }, { -2954, 10, -3 }, { -18754, 10, -4 }, { -23215, 10, -4 }, { -31522, 10, -4 } }, z { { -946, 10, -4 }, { -114, 10, -4 }, { 7439, 10, -4 }, { -16683, 10, -4 }, { 15697, 10, -4 }, { -3058, 10, -4 }, { 6747, 10, -4 }, { 187, 10, -3 }, { -5277, 10, -4 }, { 2901, 10, -4 }, { 2623, 10, -4 }, { -414, 10, -4 }, { 1804, 10, -4 }, { 3696, 10, -4 }, { -1488, 10, -4 }, { 41, 10, -3 }, { 4498, 10, -4 }, { -2287, 10, -4 }, { 398, 10, -4 }, { -4548, 10, -4 }, { -1179, 10, -4 }, { -7186, 10, -4 }, { 3398, 10, -4 }, { -9371, 10, -4 }, { 7694, 10, -4 }, { -11843, 10, -4 }, { 5221, 10, -4 }, { 6267, 10, -4 }, { -3906, 10, -4 }, { -4631, 10, -4 }, { -2685, 10, -4 }, { 6137, 10, -4 }, { -3279, 10, -4 }, { -18008, 10, -4 }, { 4816, 10, -4 }, { -15362, 10, -4 }, { 15344, 10, -4 }, { -19526, 10, -4 }, { 11, 10, -1 }, { 8368, 10, -4 }, { -19107, 10, -4 }, { 21983, 10, -4 }, { -386, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033307A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 482776, 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 { 71165, 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 11383833774706245709", "10693767 8 18127394865094151503", "117089 54 17913221862903947278", "12166972 35 17822014228445034604", "12760667 363 18412266129562965017", "13402501 40 18341335573376602157", "13533116 47 18341612654944926720", "13782708 43 18201716279999556193", "13862211 1 18411419557549994661", "14216079 64 18411700997945453367", "14347332 77 18409726227363887104", "14866123 147 18341059502149946825", "14910302 57 18260822700946882644", "14931854 50 17968380052994829114", "15183329 4 18260552203895816626", "15510800 12 18059303058994064102", "15519825 34 14907601459511970861", "17857418 61 18408605830011458834", "19141452 34 17986957543227972509", "1979834 28 16845580799101795956", "19958102 18 17967808344980203007", "20028762 73 18202565064601705694", "20403669 9 18342464750528263972", "21033650 10 16805883974725286413", "21130935 74 18272090564896119907", "21267235 1 18335708295036982225", "21279426 13 18335696118509344493", "21682296 61 18409735101557514187", "21781051 124 17386300890783571355", "23522609 53 18052012261135289016", "23559900 14 18337388356719386457", "23569943 247 18413389813663153691", "24771750 20 17031921889287355477", "3004659 81 18114181930614444922", "3383291 50 18408882932179654746", "3472631 163 8934999269995522792", "4073 2 18118406374352506536", "439807 62 18408326566225513396", "444769 64 18410301285790166681", "5104073 3 18060701671949550904", "559249 180 18336828580688417276", "5718773 13 18412261718768845062", "59682541 52 14635142388081410328", "59755656 215 18260828206809956907", "6138700 20 18408887334905435867", "6608658 132 15502643855066505565", "86090 222 16916248601852378638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51728, 10, -2 }, { 193, 10, -1 }, { 32, 10, -1 }, { 97, 10, -2 }, { 304, 10, -2 }, { 4, 10, -2 }, { -8, 10, -2 }, { -162, 10, -1 }, { -132, 10, -2 }, { 133, 10, -2 }, { 25, 10, -2 }, { 35, 10, -2 }, { -23, 10, -2 }, { 23, 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 { 1099015, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2884, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 19, 3, 20, 9, 16, 14, 11, 17, 5, 13, 2, 22, 8, 23, 15, 4, 18, 24, 12, 21, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.49", "10 -0.6", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.01", "17 0.08", "18 -0.15", "19 0.1", "2 1.24", "20 -0.14", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.68", "40 0.45", "41 0.5", "42 0.5", "43 0.5", "5 -0.77", "6 -0.77", "7 -0.65", "8 -0.65", "9 -0.7" } }, { 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 { 5, 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 { "14", "1 10 cation", "1 10 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 4 7 8 anion", "4 2 5 6 9 anion", "6 11 12 13 14 18 21 rings", "6 11 12 15 16 17 23 rings", "6 19 20 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 } } }