PC-Compounds ::= { { id { id cid 3220 }, 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 }, element { o, o, o, o, o, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 13, 28, 10, 11, 15, 29, 18, 30, 7, 11, 12, 10, 13, 9, 10, 15, 11, 16, 14, 21, 17, 17, 20, 19, 18, 22, 23, 19, 24, 25, 26, 27 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, double, single, single, single, 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 }, conformers { { x { { -25416, 10, -4 }, { 183, 10, -4 }, { -87, 10, -4 }, { 25792, 10, -4 }, { 48713, 10, -4 }, { -12715, 10, -4 }, { -12646, 10, -4 }, { 12816, 10, -4 }, { 12745, 10, -4 }, { 122, 10, -4 }, { -23, 10, -4 }, { -24886, 10, -4 }, { -24746, 10, -4 }, { -36921, 10, -4 }, { 24986, 10, -4 }, { 24845, 10, -4 }, { -36851, 10, -4 }, { 36949, 10, -4 }, { 3702, 10, -3 }, { -49881, 10, -4 }, { -25081, 10, -4 }, { 24921, 10, -4 }, { -46224, 10, -4 }, { 46533, 10, -4 }, { -5295, 10, -3 }, { -49047, 10, -4 }, { -57781, 10, -4 }, { -16543, 10, -4 }, { 35126, 10, -4 }, { 46814, 10, -4 } }, y { { 26359, 10, -4 }, { 25369, 10, -4 }, { -28071, 10, -4 }, { 26101, 10, -4 }, { -15356, 10, -4 }, { -8267, 10, -4 }, { 5697, 10, -4 }, { 5569, 10, -4 }, { -8395, 10, -4 }, { 13126, 10, -4 }, { -15823, 10, -4 }, { -15188, 10, -4 }, { 1274, 10, -3 }, { -813, 10, -3 }, { 1249, 10, -3 }, { -15439, 10, -4 }, { 5803, 10, -4 }, { -8502, 10, -4 }, { 5433, 10, -4 }, { -15513, 10, -4 }, { -2606, 10, -3 }, { -26312, 10, -4 }, { 11321, 10, -4 }, { 10702, 10, -4 }, { -17715, 10, -4 }, { -24936, 10, -4 }, { -9665, 10, -4 }, { 30245, 10, -4 }, { 28827, 10, -4 }, { -24895, 10, -4 } }, z { { -3, 10, -4 }, { 2, 10, -4 }, { 1, 10, -3 }, { 12, 10, -4 }, { -11, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 7, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { 5, 10, -4 }, { -4, 10, -4 }, { -9, 10, -4 }, { -8, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -14, 10, -4 }, { -5, 10, -4 }, { -33, 10, -4 }, { -4, 10, -4 }, { -10273, 10, -4 }, { 5522, 10, -4 }, { 4835, 10, -4 }, { 18, 10, -4 }, { 11, 10, -4 }, { -13, 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 "00000C9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 620452, 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 { 40639, 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 { "10062212 137 18338508647424982939", "10608611 8 18410571786139043909", "10616163 171 18339643330634852415", "10967382 1 18266740383848238053", "1100329 8 16897082734794048186", "11132069 177 18411694374636365176", "11471102 20 18410007779702704742", "11680986 33 18190747637652328035", "11806522 49 18409447020472683247", "12032990 46 18410857659162012327", "12236239 1 17845939645369966175", "12403259 226 18410569587115963756", "12403260 363 18410851062081689675", "13140716 1 18340205193740125504", "13288520 33 18340208492739063374", "13862211 1 18410569591453401891", "14790565 3 17111296762987747973", "15196674 1 18410856559650391045", "15230672 131 13290523891980396643", "15442244 35 18410855443249050960", "15536298 74 18342457071200442104", "16945 1 18122063362420793543", "17492 89 18338797819010130835", "17802600 8 18410853265410488003", "17804303 29 18411704270246322292", "19591789 44 18410855460165468327", "200 152 18202557398179280327", "20028762 73 18201715206337847991", "20510252 161 18343865519562329049", "21267235 1 18410864260521906767", "21501502 16 18410579478446563561", "221490 88 18336271231535737466", "2334 1 18410855490198383013", "23366157 5 18041278872370242652", "23402539 116 18342449327037154862", "23463225 33 18409449184888170092", "23559900 14 18413101767127451776", "238 59 15587627049950036645", "2748010 2 18410572885639907948", "2871803 45 18334850632722179807", "3286 77 18335137596455929558", "335352 9 18194402195180543812", "350125 39 18410578383251099545", "4214541 1 18410573946607723137", "474 4 17241616202886910844", "5104073 3 18411699880784523881", "69090 78 18342454884814519407", "7364860 26 18341331210143776312", "8809292 202 18333455347797148515", "9709674 26 18411425015810421374", "9981440 41 17470727071495432648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 797, 10, -2 }, { 276, 10, -2 }, { 59, 10, -2 }, { 69, 10, -2 }, { 77, 10, -2 }, { 0, 10, 0 }, { -238, 10, -2 }, { 0, 10, 0 }, { -7, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { -2, 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 { 867007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1985, 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 } } } } }, 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 -0.53", "10 0.4", "11 0.4", "12 -0.15", "13 0.08", "14 -0.14", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 0.14", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.45", "29 0.45", "3 -0.57", "30 0.45", "4 -0.53", "5 -0.53", "6 0.09", "7 0.09", "8 0.09", "9 0.09" } }, { 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 { 0, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 6 7 12 13 14 17 rings", "6 6 7 8 9 10 11 rings", "6 8 9 15 16 18 19 rings" } } }, count { heavy-atom 20, 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 135 } } }