PC-Compounds ::= { { id { id cid 5281680 }, 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 }, element { o, o, o, 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, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 16, 17, 19, 19, 20, 20, 21, 22, 22 }, aid2 { 10, 11, 14, 28, 15, 29, 12, 17, 30, 18, 31, 21, 32, 23, 33, 10, 12, 15, 16, 13, 14, 14, 19, 20, 17, 18, 24, 18, 21, 25, 22, 26, 23, 23, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -832, 10, -4 }, { 10247, 10, -4 }, { -41228, 10, -4 }, { -1747, 10, -3 }, { -55887, 10, -4 }, { -43306, 10, -4 }, { 49446, 10, -4 }, { 6208, 10, -3 }, { -20756, 10, -4 }, { -14455, 10, -4 }, { 699, 10, -3 }, { -12505, 10, -4 }, { 2142, 10, -3 }, { 217, 10, -3 }, { -3469, 10, -3 }, { -22059, 10, -4 }, { -42273, 10, -4 }, { -35973, 10, -4 }, { 28743, 10, -4 }, { 27766, 10, -4 }, { 42403, 10, -4 }, { 41425, 10, -4 }, { 48743, 10, -4 }, { -17168, 10, -4 }, { 23875, 10, -4 }, { 22193, 10, -4 }, { 46306, 10, -4 }, { 19567, 10, -4 }, { -34941, 10, -4 }, { -58486, 10, -4 }, { -52727, 10, -4 }, { 5749, 10, -3 }, { 66387, 10, -4 } }, y { { -8374, 10, -4 }, { 26766, 10, -4 }, { 18162, 10, -4 }, { 28753, 10, -4 }, { -4833, 10, -4 }, { -29401, 10, -4 }, { -6422, 10, -4 }, { -7986, 10, -4 }, { 5415, 10, -4 }, { -6985, 10, -4 }, { 3067, 10, -4 }, { 17592, 10, -4 }, { 164, 10, -4 }, { 15604, 10, -4 }, { 6222, 10, -4 }, { -18681, 10, -4 }, { -549, 10, -3 }, { -17919, 10, -4 }, { -1783, 10, -4 }, { -636, 10, -4 }, { -4526, 10, -4 }, { -3382, 10, -4 }, { -5326, 10, -4 }, { -28372, 10, -4 }, { -1184, 10, -4 }, { 855, 10, -4 }, { -399, 10, -3 }, { 24107, 10, -4 }, { 25536, 10, -4 }, { 4531, 10, -4 }, { -2702, 10, -3 }, { -11516, 10, -4 }, { -5657, 10, -4 } }, z { { 1319, 10, -4 }, { 228, 10, -4 }, { -1506, 10, -4 }, { -954, 10, -4 }, { -1243, 10, -4 }, { 282, 10, -4 }, { -20488, 10, -4 }, { 4212, 10, -4 }, { -98, 10, -4 }, { 671, 10, -4 }, { 1324, 10, -4 }, { -233, 10, -4 }, { 2047, 10, -4 }, { 532, 10, -4 }, { -748, 10, -4 }, { 791, 10, -4 }, { -62, 10, -3 }, { 147, 10, -4 }, { -9667, 10, -4 }, { 14445, 10, -4 }, { -8984, 10, -4 }, { 15129, 10, -4 }, { 3414, 10, -4 }, { 1387, 10, -4 }, { -19378, 10, -4 }, { 23663, 10, -4 }, { 24818, 10, -4 }, { 759, 10, -4 }, { -1453, 10, -4 }, { -1726, 10, -4 }, { -226, 10, -4 }, { -18599, 10, -4 }, { -4171, 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 "0050979000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 703766, 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 { 55867, 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 { "10 15 17916850406062280834", "10319926 262 18197191717190553498", "10411042 1 18265894851529038067", "11046707 91 18409166623421831673", "11370993 144 16917077624317486451", "11552529 35 14475810074418805172", "12107183 9 17468183450043833714", "12236239 1 17676768687224405474", "12403814 3 13398632740749741451", "12553582 1 18407759248585881203", "12616971 3 17168146706932385318", "12788726 201 18188204299927702889", "13140716 1 18339359772952476897", "13288520 33 18410572890209181715", "13544653 18 17561085817016764602", "13675066 3 17917988412252744027", "13862211 1 18410288125525152483", "14386348 63 17917711284289403990", "14790565 3 17764033463130459137", "15196674 1 18337952393325511121", "15961568 22 18264484152404640372", "16752209 62 18334008367669877058", "17138139 8 17532082985167741314", "17492 89 17979070819221146479", "17804303 29 18412260644847731449", "17844677 252 18413392042354995624", "18222031 100 18271805765182081815", "19141452 34 17775282807048561535", "200 152 16588021286621163336", "20028762 73 18057321893671034575", "20374829 77 18410574011158904623", "21033648 29 17203313494918848938", "21033650 10 18044962085941161580", "21065201 7 18341891840788302234", "21267235 1 18408326609792618315", "2297311 6 18341337729618937750", "23175994 123 17346599685929932833", "23366157 5 17897725602812468764", "23402539 116 18410005520523383990", "23557571 272 18201155460603264312", "23559900 14 18341324569681420056", "3004659 81 18186518834380166478", "314173 85 18272376381599210057", "335352 9 18409726279900189325", "3411729 13 18196082477383594224", "4325135 7 18335983156027950468", "474 4 16951423185790052012", "5104073 3 18341333391644239673", "559249 180 18187920625711477803", "59755656 215 18412260602246393679", "602551 16 18412823582158837546", "67856867 119 18187930638103470132", "7970288 3 18337387261519082978", "8863177 126 17679596803078197691", "9709674 26 18120090847567184171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42637, 10, -2 }, { 1175, 10, -2 }, { 229, 10, -2 }, { 104, 10, -2 }, { 559, 10, -2 }, { 72, 10, -2 }, { -11, 10, -2 }, { -521, 10, -2 }, { -69, 10, -2 }, { -302, 10, -2 }, { -4, 10, -2 }, { 181, 10, -2 }, { -18, 10, -2 }, { 22, 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 { 958595, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2236, 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, 4, 2, 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 { "33", "1 -0.16", "10 0.08", "11 0.05", "12 0.47", "13 0.03", "14 0.09", "15 0.08", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "33 0.45", "4 -0.57", "5 -0.53", "6 -0.53", "7 -0.53", "8 -0.53", "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 { 1, 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "6 1 9 10 11 12 14 rings", "6 13 19 20 21 22 23 rings", "6 9 10 15 16 17 18 rings" } } }, count { heavy-atom 23, 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 998 } } }