PC-Compounds ::= { { id { id cid 647091 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 14, 21, 15, 22, 13, 16, 8, 13, 25, 9, 16, 27, 9, 12, 10, 12, 11, 11, 23, 24, 26, 14, 17, 16, 18, 19, 28, 20, 29, 21, 30, 22, 31, 32, 33 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 53582, 10, -4 }, { -52876, 10, -4 }, { 34397, 10, -4 }, { -35097, 10, -4 }, { 2721, 10, -3 }, { -27652, 10, -4 }, { -6029, 10, -4 }, { 13344, 10, -4 }, { -13736, 10, -4 }, { 5085, 10, -4 }, { -8725, 10, -4 }, { 7346, 10, -4 }, { 37003, 10, -4 }, { 50945, 10, -4 }, { -51394, 10, -4 }, { -37525, 10, -4 }, { 62142, 10, -4 }, { -62972, 10, -4 }, { 73728, 10, -4 }, { -72968, 10, -4 }, { 70511, 10, -4 }, { -66317, 10, -4 }, { 9301, 10, -4 }, { -14366, 10, -4 }, { 30612, 10, -4 }, { 12682, 10, -4 }, { -30801, 10, -4 }, { 62385, 10, -4 }, { -64409, 10, -4 }, { 83906, 10, -4 }, { -83681, 10, -4 }, { 77292, 10, -4 }, { -69524, 10, -4 } }, y { { 14437, 10, -4 }, { -11212, 10, -4 }, { -19, 10, -1 }, { 19051, 10, -4 }, { 3172, 10, -4 }, { -3019, 10, -4 }, { -12601, 10, -4 }, { 1861, 10, -4 }, { -1494, 10, -4 }, { 13047, 10, -4 }, { 11424, 10, -4 }, { -10629, 10, -4 }, { -6989, 10, -4 }, { -2257, 10, -4 }, { 2062, 10, -4 }, { 7002, 10, -4 }, { -9784, 10, -4 }, { 8866, 10, -4 }, { -1504, 10, -4 }, { -1141, 10, -4 }, { 11888, 10, -4 }, { -1318, 10, -3 }, { 23066, 10, -4 }, { 20594, 10, -4 }, { 12764, 10, -4 }, { -20018, 10, -4 }, { -12693, 10, -4 }, { -20602, 10, -4 }, { 19573, 10, -4 }, { -5182, 10, -4 }, { 246, 10, -4 }, { 20298, 10, -4 }, { -23491, 10, -4 } }, z { { 505, 10, -4 }, { 441, 10, -4 }, { -379, 10, -4 }, { -362, 10, -4 }, { -373, 10, -4 }, { -354, 10, -4 }, { -368, 10, -4 }, { -382, 10, -4 }, { -369, 10, -4 }, { -382, 10, -4 }, { -374, 10, -4 }, { -375, 10, -4 }, { -372, 10, -4 }, { 64, 10, -4 }, { 94, 10, -4 }, { -352, 10, -4 }, { 157, 10, -4 }, { 212, 10, -4 }, { 622, 10, -4 }, { 687, 10, -4 }, { 85, 10, -3 }, { 81, 10, -3 }, { -383, 10, -4 }, { -372, 10, -4 }, { -314, 10, -4 }, { -371, 10, -4 }, { -286, 10, -4 }, { -84, 10, -4 }, { -4, 10, -4 }, { 779, 10, -4 }, { 912, 10, -4 }, { 1202, 10, -4 }, { 1128, 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 "0009DFB300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 534825, 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 { 40597, 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 18260826038647979784", "10050765 1 18122344566788008904", "10299344 5 18343865519599018038", "10319688 140 14619972404583560964", "10968037 39 18408885140271885295", "11089746 13 13984664767458297583", "11315181 36 18272653450999901713", "11524674 6 16343983632964728191", "11638347 137 17095518475366366786", "11719270 70 18341891875185509454", "12091667 2 17312822667798475701", "12166972 35 18408324406021383692", "12236239 1 18410856546754894177", "12516196 113 18272369776166693432", "13073987 5 18338517430511465672", "13288520 33 18410855465414912437", "13533116 47 13757805776210639716", "13685833 64 18411420613405139264", "13899415 154 17418094338836716528", "13968360 50 14273728547300938089", "14123256 10 18410575084663078916", "14170010 4 18410009966310868504", "14251732 16 18410574002331320320", "14251764 18 18411136947995055588", "14251764 46 17060339625930230510", "14461889 52 18335700576764714386", "14849402 71 18201441444758293737", "14856354 85 16056879161199506925", "14933364 13 18413671309444033832", "15716309 27 18344144791426349983", "15849732 13 18409729577406476716", "16120349 18 18410289254695610029", "18006028 8 18060136544035915473", "18335252 98 18411704292011757371", "18681886 176 18339917208267805113", "20281389 69 18333729118077381020", "21150785 3 18186239541252149248", "21267235 1 18411142432663017836", "21315763 28 18409448064434514256", "21521721 280 18059857298389577962", "220451 1 15626500575385474557", "22224240 67 16081087099769786778", "22896161 15 18410575101842948101", "23035841 295 18343864420309014275", "23521765 1 18341895190356234854", "23559900 14 18337949112371592841", "335352 9 18410855494493181831", "34797466 226 17417818361713679876", "3545911 37 18411981360562479654", "397830 11 15865215647971812064", "4073 2 18041002899009372354", "4325135 7 18410856563977000660", "4340502 62 16950000327274979482", "4463277 17 18411136935104885453", "5758199 1 18408044000638554123", "59682541 35 18410855503093679074", "59755656 520 17749384897009022451", "8209 1 18410573989446424940" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42405, 10, -2 }, { 2232, 10, -2 }, { 157, 10, -2 }, { 6, 10, -1 }, { 207, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { -36, 10, -2 }, { -78, 10, -2 }, { -29, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 2, 10, -2 }, { 11, 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 { 917386, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2337, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 9, 11, 5, 4, 6, 7, 10, 2, 8, 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 { "33", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.16", "13 0.71", "14 -0.05", "15 0.05", "16 0.71", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.11", "22 -0.01", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.55", "6 -0.55", "7 -0.62", "8 0.12", "9 0.43" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 14 17 19 21 rings", "5 2 15 18 20 22 rings", "6 7 8 9 10 11 12 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 6 } } }