PC-Compounds ::= { { id { id cid 1311150 }, 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 }, element { f, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 6, 4, 7, 21, 6, 19, 20, 6, 9, 10, 13, 14, 11, 12, 15, 11, 22, 12, 23, 24, 25, 16, 26, 17, 27, 28, 29, 30, 18, 31, 18, 32 }, order { single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 64068, 10, -4 }, { -10399, 10, -4 }, { 12896, 10, -4 }, { 895, 10, -4 }, { -24828, 10, -4 }, { -11646, 10, -4 }, { 25698, 10, -4 }, { -50113, 10, -4 }, { -26045, 10, -4 }, { -36254, 10, -4 }, { -38686, 10, -4 }, { -48897, 10, -4 }, { 27741, 10, -4 }, { 36996, 10, -4 }, { -63631, 10, -4 }, { 40626, 10, -4 }, { 49881, 10, -4 }, { 51696, 10, -4 }, { 634, 10, -4 }, { 64, 10, -3 }, { 11999, 10, -4 }, { -17445, 10, -4 }, { -35575, 10, -4 }, { -3951, 10, -3 }, { -57725, 10, -4 }, { 19407, 10, -4 }, { 35764, 10, -4 }, { -70925, 10, -4 }, { -63487, 10, -4 }, { -67047, 10, -4 }, { 42048, 10, -4 }, { 58502, 10, -4 } }, y { { 11759, 10, -4 }, { -227, 10, -2 }, { -946, 10, -3 }, { -1435, 10, -4 }, { -4136, 10, -4 }, { -10278, 10, -4 }, { -4154, 10, -4 }, { 7653, 10, -4 }, { 9759, 10, -4 }, { -12136, 10, -4 }, { 15654, 10, -4 }, { -6242, 10, -4 }, { 9769, 10, -4 }, { -12545, 10, -4 }, { 13954, 10, -4 }, { 15114, 10, -4 }, { -7202, 10, -4 }, { 6628, 10, -4 }, { 4789, 10, -4 }, { 4755, 10, -4 }, { -19563, 10, -4 }, { 1638, 10, -3 }, { -22983, 10, -4 }, { 26491, 10, -4 }, { -1258, 10, -3 }, { 16745, 10, -4 }, { -23353, 10, -4 }, { 765, 10, -3 }, { 23611, 10, -4 }, { 15526, 10, -4 }, { 2588, 10, -3 }, { -13805, 10, -4 } }, z { { 2, 10, -3 }, { -9, 10, -4 }, { -4, 10, -4 }, { -28, 10, -4 }, { 1, 10, -4 }, { -18, 10, -4 }, { -7, 10, -4 }, { 9, 10, -4 }, { 1, 10, -3 }, { -4, 10, -4 }, { 13, 10, -4 }, { 0, 10, 0 }, { -36, 10, -4 }, { 28, 10, -4 }, { 16, 10, -4 }, { -3, 10, -3 }, { 34, 10, -4 }, { 4, 10, -4 }, { 8985, 10, -4 }, { -9066, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { -18, 10, -4 }, { 0, 10, 0 }, { -23, 10, -4 }, { -61, 10, -4 }, { 53, 10, -4 }, { 5216, 10, -4 }, { 5183, 10, -4 }, { -10263, 10, -4 }, { -49, 10, -4 }, { 64, 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 "001401AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 550629, 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 { 25372, 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 { "10354089 29 17821731628518967160", "10411042 1 17834114526647176907", "10595046 47 18412823598953591167", "11595378 159 16950830423730176276", "117890 112 18411981364641234056", "12107183 9 17688869735467817618", "12236239 1 18187363229129560707", "12596602 18 17240484727621972617", "12916748 109 18410862040123612859", "13167372 99 18340770329826625632", "13533116 47 17632296718814838758", "13785724 45 17689995635782004578", "14251764 18 18259697918237393402", "14341114 176 18408891715228628924", "14933364 13 18410578383197968737", "15048467 5 18410573985214969028", "15183329 4 18271531901399037970", "15196674 1 18410855468723377633", "15501527 16 18411139138744939737", "17834072 33 18342736338347840798", "19489759 90 15430032150402459653", "20281389 69 18260265226686301917", "20645477 56 18410574006731899607", "20645477 70 17631742582355894510", "21236236 1 18412544349561542399", "212847 35 18413668007051864400", "21652331 79 18335137574817906797", "23402539 116 18343577456443136519", "23402655 69 18343018908942054118", "23559900 14 18272928358059195168", "245318 6 16882463014475793508", "2916195 48 18411696612319737600", "29717793 49 17418099784949842268", "300161 21 18202278126357365954", "3004659 81 18410014291680324850", "335352 9 18411139113634831078", "34797466 226 17632304513710794444", "351380 180 18411699885148094501", "351380 3 9727633895049579861", "3545911 37 18411702092977503976", "4073 2 18040722510675231330", "4214541 1 18410574002331391783", "42788 4 18410856559661050982", "4325135 7 18201434809861073791", "5104073 3 18335420175028414650", "542803 24 18411135835614382678", "59682541 35 18261686926514636537", "59755656 520 17458061577368092731", "77779 3 18410575097680089962", "8272917 22 18342177726807709022" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35231, 10, -2 }, { 1557, 10, -2 }, { 178, 10, -2 }, { 6, 10, -1 }, { 263, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { -612, 10, -2 }, { -1, 10, -2 }, { -32, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 750622, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1966, 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 "2012.02.08" }, value ivec { 1, 30, 45, 41, 11, 47, 43, 55, 24, 17, 13, 49, 28, 52, 44, 25, 27, 51, 9, 56, 18, 2, 54, 5, 40, 42, 29, 50, 14, 38, 26, 16, 12, 48, 58, 57, 37, 8, 33, 36, 39, 53, 19, 15, 22, 23, 20, 32, 31, 46, 6, 7, 3, 10, 4, 34, 21, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 0.19", "2 -0.57", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.87", "31 0.15", "32 0.15", "4 0.43", "5 0.09", "6 0.42", "7 0.1", "8 -0.14", "9 -0.15" } }, { 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 { 4, 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 { "5", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 5 8 9 10 11 12 rings", "6 7 13 14 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }