PC-Compounds ::= { { id { id cid 43404016 }, 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, 34, 35, 36, 37, 38 }, element { s, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 12, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 7, 9, 15, 17, 13, 19, 13, 14, 9, 14, 25, 10, 11, 9, 11, 13, 12, 22, 23, 24, 26, 27, 28, 15, 16, 18, 29, 18, 20, 30, 21, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 10828, 10, -4 }, { -32285, 10, -4 }, { 28783, 10, -4 }, { 5782, 10, -4 }, { -17198, 10, -4 }, { -696, 10, -3 }, { 27496, 10, -4 }, { 17437, 10, -4 }, { 6432, 10, -4 }, { 37487, 10, -4 }, { 29639, 10, -4 }, { 44347, 10, -4 }, { 16451, 10, -4 }, { -17915, 10, -4 }, { -31451, 10, -4 }, { -44008, 10, -4 }, { -45519, 10, -4 }, { -53143, 10, -4 }, { 29122, 10, -4 }, { -48863, 10, -4 }, { 43538, 10, -4 }, { 45164, 10, -4 }, { 32983, 10, -4 }, { 39556, 10, -4 }, { -9262, 10, -4 }, { 37058, 10, -4 }, { 51686, 10, -4 }, { 49565, 10, -4 }, { -4634, 10, -3 }, { -63935, 10, -4 }, { 2434, 10, -3 }, { 23708, 10, -4 }, { -44928, 10, -4 }, { -44567, 10, -4 }, { -59698, 10, -4 }, { 48491, 10, -4 }, { 49113, 10, -4 }, { 44169, 10, -4 } }, y { { -23146, 10, -4 }, { 6791, 10, -4 }, { 22058, 10, -4 }, { 22412, 10, -4 }, { -25064, 10, -4 }, { -3865, 10, -4 }, { -19246, 10, -4 }, { 1662, 10, -4 }, { -6624, 10, -4 }, { -30113, 10, -4 }, { -565, 10, -3 }, { -32976, 10, -4 }, { 16014, 10, -4 }, { -12858, 10, -4 }, { -6746, 10, -4 }, { -12364, 10, -4 }, { 9851, 10, -4 }, { -1587, 10, -4 }, { 36353, 10, -4 }, { 24133, 10, -4 }, { 40963, 10, -4 }, { -27346, 10, -4 }, { -39401, 10, -4 }, { -1293, 10, -4 }, { 6024, 10, -4 }, { -36058, 10, -4 }, { -41012, 10, -4 }, { -24106, 10, -4 }, { -229, 10, -2 }, { -2119, 10, -4 }, { 39648, 10, -4 }, { 40532, 10, -4 }, { 29565, 10, -4 }, { 28512, 10, -4 }, { 25645, 10, -4 }, { 37563, 10, -4 }, { 36693, 10, -4 }, { 51868, 10, -4 } }, z { { 1972, 10, -4 }, { -726, 10, -4 }, { 42, 10, -3 }, { -412, 10, -4 }, { 1679, 10, -4 }, { 388, 10, -4 }, { 2395, 10, -4 }, { 1032, 10, -4 }, { 1023, 10, -4 }, { 3285, 10, -4 }, { 1826, 10, -4 }, { -10103, 10, -4 }, { 283, 10, -4 }, { 725, 10, -4 }, { 111, 10, -4 }, { 217, 10, -4 }, { -1159, 10, -4 }, { -609, 10, -4 }, { -277, 10, -4 }, { -2077, 10, -4 }, { 6, 10, -4 }, { 10622, 10, -4 }, { 6997, 10, -4 }, { 1978, 10, -4 }, { -285, 10, -4 }, { -17674, 10, -4 }, { -8943, 10, -4 }, { -13851, 10, -4 }, { 812, 10, -4 }, { -777, 10, -4 }, { -9566, 10, -4 }, { 8281, 10, -4 }, { 6571, 10, -4 }, { -11139, 10, -4 }, { -2388, 10, -4 }, { 916, 10, -3 }, { -8396, 10, -4 }, { -513, 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 "02964AF000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 284147, 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 { 35522, 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 { "10366900 7 17458349581349038875", "10382601 240 17823121479946833880", "10411042 1 18194401083549508906", "1100329 8 18051980220852873137", "12166972 35 18129940079492268283", "12403260 363 18341886369269102823", "12549972 3 17822591463417348299", "12788726 201 17684373854345720426", "12930653 34 18048038767919455298", "13009979 54 17845102774295226451", "13533116 47 18341606058323293119", "13590594 115 18122073004838989248", "13757389 114 17398966358561151052", "138480 1 18338233765433834328", "14466204 15 18048589327118665587", "14508225 48 18125446311335253438", "14790565 3 18120937471721687684", "15042514 8 17617090309772788546", "15081414 286 18196943179579985266", "15196674 1 18410291368235718187", "15442244 35 18411418367422099595", "15475509 8 17698180455845871286", "15664445 248 18199199395253313926", "16087824 20 17690000033638403349", "17492 89 18411417354153585991", "17844677 252 18411706457033795339", "18785283 64 18334008432632625372", "20238998 120 18269834208602135928", "20286276 3 18410580625514561651", "20671657 1 18409733967037327487", "20832881 197 18043813086972707698", "21033648 29 17167850955922317741", "21065198 57 18409729547896028307", "21267235 1 18338524032715469819", "21304253 13 18268142068459124714", "21478907 32 17689997834715251266", "21709351 56 18268701732815656679", "221490 88 18336272313941816923", "23366157 5 18187080693665179986", "23402539 116 18127400164524579615", "23559900 14 18340481175516786099", "245318 6 16955356249850721477", "3004659 81 17898016733461593422", "3091708 16 9503387408228358762", "335352 9 18194401092043744781", "345986 75 17028793340297467170", "5104073 3 18261114093250480539", "5385378 56 18340214101586745544", "59755656 215 18410859893273526516", "6443956 14 18338238137800517870", "7364860 26 18411418440505310186", "77188 2 18266740174133305918", "7808743 9 17977943819311858064", "84936 182 18199466734891052320", "9709674 26 18409168848463603451", "9841814 1 18187072915653643250", "9971528 1 18270674269144134874", "9981440 41 18048594025696823744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40756, 10, -2 }, { 1103, 10, -2 }, { 492, 10, -2 }, { 67, 10, -2 }, { 1089, 10, -2 }, { 392, 10, -2 }, { 5, 10, -2 }, { 157, 10, -2 }, { 102, 10, -2 }, { -869, 10, -2 }, { 3, 10, -1 }, { -27, 10, -2 }, { -21, 10, -2 }, { 62, 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 { 842876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2354, 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, 40, 41, 14, 13, 59, 47, 36, 57, 7, 37, 39, 55, 45, 31, 61, 20, 60, 50, 49, 56, 5, 65, 32, 19, 30, 11, 33, 35, 6, 48, 8, 28, 9, 42, 10, 53, 43, 12, 26, 16, 46, 15, 58, 4, 51, 63, 54, 27, 24, 23, 18, 64, 62, 52, 22, 29, 2, 17, 21, 44, 25, 38, 34, 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 { "23", "1 -0.08", "10 0.18", "11 -0.15", "13 0.81", "14 0.71", "15 0.05", "16 -0.15", "17 -0.04", "18 -0.15", "19 0.28", "2 -0.28", "20 0.18", "24 0.15", "25 0.37", "29 0.15", "3 -0.43", "30 0.15", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.14", "8 -0.09", "9 0.1" } }, { 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 { 7, 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 { "7", "1 12 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 7 8 9 11 rings", "5 2 15 16 17 18 rings" } } }, count { heavy-atom 21, 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 11 } } }