PC-Compounds ::= { { id { id cid 8268 }, 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 }, element { cl, cl, cl, cl, cl, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 10, 10, 10, 19, 20, 7, 25, 8, 9, 10, 11, 13, 12, 14, 15, 21, 16, 22, 17, 23, 18, 24, 19, 26, 20, 27, 19, 28, 20, 29 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 953, 10, -4 }, { -10723, 10, -4 }, { 17753, 10, -4 }, { -50793, 10, -4 }, { 4857, 10, -3 }, { 39, 10, -4 }, { -238, 10, -4 }, { -12796, 10, -4 }, { 12497, 10, -4 }, { 1726, 10, -4 }, { -15265, 10, -4 }, { 13891, 10, -4 }, { -22077, 10, -4 }, { 21224, 10, -4 }, { -27014, 10, -4 }, { 25235, 10, -4 }, { -33827, 10, -4 }, { 32567, 10, -4 }, { -36296, 10, -4 }, { 34573, 10, -4 }, { -8191, 10, -4 }, { 6591, 10, -4 }, { -21185, 10, -4 }, { 20131, 10, -4 }, { -7491, 10, -4 }, { -28809, 10, -4 }, { 26626, 10, -4 }, { -41023, 10, -4 }, { 39772, 10, -4 } }, y { { -22287, 10, -4 }, { -34743, 10, -4 }, { -30676, 10, -4 }, { 22731, 10, -4 }, { 24847, 10, -4 }, { -12077, 10, -4 }, { -8662, 10, -4 }, { -855, 10, -4 }, { 92, 10, -4 }, { -22934, 10, -4 }, { 10447, 10, -4 }, { 556, 10, -3 }, { -4864, 10, -4 }, { 157, 10, -3 }, { 17741, 10, -4 }, { 13345, 10, -4 }, { 2431, 10, -4 }, { 9356, 10, -4 }, { 13734, 10, -4 }, { 15244, 10, -4 }, { 13743, 10, -4 }, { 4539, 10, -4 }, { -1369, 10, -3 }, { -285, 10, -3 }, { -17991, 10, -4 }, { 26525, 10, -4 }, { 17941, 10, -4 }, { -855, 10, -4 }, { 1074, 10, -3 } }, z { { -2056, 10, -3 }, { 3198, 10, -4 }, { 1343, 10, -4 }, { -3248, 10, -4 }, { -5302, 10, -4 }, { 18823, 10, -4 }, { 4584, 10, -4 }, { 2633, 10, -4 }, { 2006, 10, -4 }, { -2587, 10, -4 }, { 10424, 10, -4 }, { -10354, 10, -4 }, { -6979, 10, -4 }, { 12317, 10, -4 }, { 8605, 10, -4 }, { -12653, 10, -4 }, { -8798, 10, -4 }, { 1002, 10, -3 }, { -1007, 10, -4 }, { -2465, 10, -4 }, { 17988, 10, -4 }, { -18283, 10, -4 }, { -13094, 10, -4 }, { 22142, 10, -4 }, { 20553, 10, -4 }, { 14753, 10, -4 }, { -22405, 10, -4 }, { -16255, 10, -4 }, { 18043, 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 "0000204C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 705694, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10498660 4 18202279195720404889", "10948715 1 18410854373564895518", "11640471 11 18114177600818321428", "12138202 97 17845095245644791558", "12173636 292 18121775295070035022", "12293681 160 17989208135570889817", "12500047 106 18270120257486940492", "12633257 1 14851609920172712684", "12788726 201 17975406133679784994", "12892183 10 14924212803274202581", "13134695 92 17828765032308129710", "13140716 1 18336830767285843579", "13583140 156 16950839331629309873", "13681431 1 17695080898144206678", "14142880 1 17825099556861933844", "14181834 199 18055075350237059190", "15163728 17 18337690649328669844", "15342168 16 18333449824807017437", "15534591 1 18189335847874541304", "15906896 17 18043254749808783586", "16752209 62 18050839215725079958", "167882 2 18411424973572729750", "16945 1 18266178516337507659", "1741750 31 18338236080421330400", "1813 80 17550673214163692054", "18186145 218 17131555028220671024", "18981168 100 18117589286683342163", "19765921 60 18343015571725935499", "20510252 161 18052263091798767842", "20645476 183 18335979882233865492", "21524375 3 18341890779461784184", "21731516 1 9727637193568385548", "21756936 100 16663487521677961484", "22149856 69 18200876164019095849", "2255824 54 18123753050174453963", "22907989 373 17982467188668001764", "23402539 116 18200869703064105340", "23419403 2 17477825264586316182", "23557571 272 17838623614893838608", "23558518 356 18114465668322340722", "23559900 14 17986097527076341731", "298252 57 18411698824417669344", "305870 269 18411138004667819174", "394222 165 18261099726247349723", "4340502 62 18041285375172080425", "474 4 18335701590076074993", "5845 1 16973947419649620878", "7364860 26 17984978202727252611", "81228 2 17624137500285314114", "81539 233 18338513032850115389", "84936 182 18200029534367624368", "9981440 41 18338231678090259202", "9999458 23 18116715110356988815" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41507, 10, -2 }, { 738, 10, -2 }, { 36, 10, -1 }, { 143, 10, -2 }, { 156, 10, -2 }, { 287, 10, -2 }, { -14, 10, -2 }, { -916, 10, -2 }, { -111, 10, -2 }, { -39, 10, -2 }, { -3, 10, -1 }, { -32, 10, -2 }, { 32, 10, -2 }, { -49, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 84457, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2422, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.29", "10 0.87", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.29", "20 0.18", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "4 -0.18", "5 -0.18", "6 -0.68", "7 0.57", "8 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "4", "1 6 acceptor", "1 6 donor", "6 8 11 13 15 17 19 rings", "6 9 12 14 16 18 20 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 1 } } }