PC-Compounds ::= { { id { id cid 64295400 }, 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 { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 4, 7, 23, 7, 8, 7, 9, 5, 6, 18, 6, 19, 20, 21, 22, 10, 11, 10, 12, 24, 13, 14, 25, 26, 27, 15, 28, 16, 29, 17, 30, 17, 31, 32 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 29214, 10, -4 }, { 5855, 10, -4 }, { 19563, 10, -4 }, { 28989, 10, -4 }, { 40864, 10, -4 }, { 28361, 10, -4 }, { 17639, 10, -4 }, { -4991, 10, -4 }, { 8298, 10, -4 }, { -4371, 10, -4 }, { -17672, 10, -4 }, { 9973, 10, -4 }, { -27346, 10, -4 }, { -20225, 10, -4 }, { -39574, 10, -4 }, { -32451, 10, -4 }, { -42126, 10, -4 }, { 23555, 10, -4 }, { 43191, 10, -4 }, { 49506, 10, -4 }, { 28623, 10, -4 }, { 22255, 10, -4 }, { 37964, 10, -4 }, { -13201, 10, -4 }, { 4777, 10, -4 }, { 20546, 10, -4 }, { 5947, 10, -4 }, { -25538, 10, -4 }, { -12818, 10, -4 }, { -47103, 10, -4 }, { -34444, 10, -4 }, { -51645, 10, -4 } }, y { { 2654, 10, -4 }, { 1303, 10, -4 }, { -18429, 10, -4 }, { 17091, 10, -4 }, { 25636, 10, -4 }, { 26621, 10, -4 }, { -5213, 10, -4 }, { -6511, 10, -4 }, { -25638, 10, -4 }, { -20167, 10, -4 }, { 454, 10, -4 }, { -40336, 10, -4 }, { -2876, 10, -4 }, { 10494, 10, -4 }, { 3836, 10, -4 }, { 17205, 10, -4 }, { 13877, 10, -4 }, { 1983, 10, -3 }, { 33868, 10, -4 }, { 20926, 10, -4 }, { 22573, 10, -4 }, { 35497, 10, -4 }, { -2474, 10, -4 }, { -26271, 10, -4 }, { -45839, 10, -4 }, { -43166, 10, -4 }, { -43375, 10, -4 }, { -10634, 10, -4 }, { 13206, 10, -4 }, { 1254, 10, -4 }, { 25019, 10, -4 }, { 19104, 10, -4 } }, z { { -3371, 10, -4 }, { -1634, 10, -4 }, { 225, 10, -4 }, { -5445, 10, -4 }, { -211, 10, -3 }, { 6129, 10, -4 }, { -1508, 10, -4 }, { 201, 10, -4 }, { 2001, 10, -4 }, { 2085, 10, -4 }, { 55, 10, -4 }, { 3944, 10, -4 }, { -9425, 10, -4 }, { 9395, 10, -4 }, { -9568, 10, -4 }, { 9254, 10, -4 }, { -228, 10, -4 }, { -14436, 10, -4 }, { -8751, 10, -4 }, { 241, 10, -3 }, { 16172, 10, -4 }, { 502, 10, -3 }, { -3304, 10, -4 }, { 3582, 10, -4 }, { -3964, 10, -4 }, { 3638, 10, -4 }, { 13659, 10, -4 }, { -16829, 10, -4 }, { 16882, 10, -4 }, { -16957, 10, -4 }, { 1653, 10, -3 }, { -338, 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 "03D511E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506251, 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 { "11725454 13 16952220258325670933", "12173636 292 18266458895886269180", "12403259 327 15502373465136991357", "12553582 1 17689435984073069039", "12788726 201 17468750140951076194", "13134695 92 17830450583575540135", "13140716 1 18334577945032513050", "13583140 156 16879055537240079617", "13955234 65 18264210219004646107", "14123255 52 18410012177770516148", "14178000 15 17906449922651400282", "14250199 8 18269276768358363279", "14787075 74 18126562560323968263", "15342168 16 18261118503834350669", "15842332 3 17987792991708013127", "16945 1 18191871128103882715", "1741750 31 18266177417020824784", "1813 80 17479461140219978039", "18186145 218 18411423899092271548", "19765921 60 18272087231600389449", "19784866 34 18412262860998251529", "204376 136 18335142041478289157", "20510252 161 18051980512788745274", "20671657 1 18338801104575112270", "21041028 32 17471863497876214538", "21499 59 18409164441494179317", "21524375 3 18342454867845276644", "21639500 275 18336256834831598695", "22182937 141 18196382639081994816", "2255824 54 18268148664912206398", "22907989 373 17544483410612808492", "23557571 272 17765163048171112548", "23558518 356 18044377369030661106", "23559900 14 18193831553489581219", "25 1 18411422817024146428", "2748010 2 18190198921373766150", "283562 15 18048876600080368011", "3071541 12 18339083679242798638", "3091708 16 9189312989395459058", "4175511 71 17691976959749739543", "474 4 18410571769006530729", "526903 126 18199465648295844609", "5486654 2 18050007989377089911", "6333272 397 18410293657047235089", "633830 44 18271814509725057677", "7364860 26 18266741285881145006", "7615 1 17986659377913468753", "77492 1 17914889843074065463", "81228 2 17613733925774542546", "84936 182 18343017774612057584", "9981440 41 18337664329789646530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33491, 10, -2 }, { 715, 10, -2 }, { 386, 10, -2 }, { 89, 10, -2 }, { 179, 10, -2 }, { 317, 10, -2 }, { 1, 10, -2 }, { -725, 10, -2 }, { -92, 10, -2 }, { -37, 10, -1 }, { 81, 10, -2 }, { 49, 10, -2 }, { -21, 10, -2 }, { -52, 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 { 718029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1829, 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, 9, 16, 14, 5, 11, 6, 7, 8, 15, 3, 2, 12, 13, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.67", "10 -0.15", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 0.1", "2 -0.62", "20 0.1", "21 0.1", "22 0.1", "23 0.4", "24 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "4 0.07", "5 -0.2", "6 -0.2", "7 0.72", "8 0.31", "9 0.17" } }, { 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 { "5", "1 1 donor", "1 2 acceptor", "4 1 2 3 7 cation", "6 11 13 14 15 16 17 rings", "6 2 3 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 } } }