PC-Compounds ::= { { id { id cid 54684103 }, 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, 39, 40, 41 }, element { o, o, n, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 38, 8, 4, 5, 8, 6, 23, 24, 7, 12, 11, 25, 26, 10, 14, 9, 10, 13, 15, 27, 28, 16, 29, 18, 19, 17, 30, 31, 32, 33, 17, 34, 35, 20, 36, 21, 37, 22, 39, 22, 40, 41 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 17314, 10, -4 }, { 4635, 10, -4 }, { -12239, 10, -4 }, { -22455, 10, -4 }, { -16152, 10, -4 }, { -30562, 10, -4 }, { -6402, 10, -4 }, { 979, 10, -4 }, { 11237, 10, -4 }, { 7701, 10, -4 }, { -41084, 10, -4 }, { -2962, 10, -3 }, { 25427, 10, -4 }, { -1048, 10, -3 }, { -48594, 10, -4 }, { -33429, 10, -4 }, { -2387, 10, -3 }, { 30831, 10, -4 }, { 33431, 10, -4 }, { 44242, 10, -4 }, { 46841, 10, -4 }, { 52248, 10, -4 }, { -28823, 10, -4 }, { -17564, 10, -4 }, { -35484, 10, -4 }, { -23691, 10, -4 }, { -36272, 10, -4 }, { -48211, 10, -4 }, { -37571, 10, -4 }, { -3384, 10, -4 }, { -41759, 10, -4 }, { -56067, 10, -4 }, { -53775, 10, -4 }, { -43866, 10, -4 }, { -26791, 10, -4 }, { 24715, 10, -4 }, { 29361, 10, -4 }, { 14219, 10, -4 }, { 48451, 10, -4 }, { 53075, 10, -4 }, { 62689, 10, -4 } }, y { { -23701, 10, -4 }, { 2069, 10, -3 }, { 4736, 10, -4 }, { 14495, 10, -4 }, { -8812, 10, -4 }, { 19339, 10, -4 }, { -18286, 10, -4 }, { 9031, 10, -4 }, { -1293, 10, -4 }, { -14088, 10, -4 }, { 29761, 10, -4 }, { -12831, 10, -4 }, { 2687, 10, -4 }, { -31421, 10, -4 }, { 34844, 10, -4 }, { -25941, 10, -4 }, { -3522, 10, -3 }, { 6829, 10, -4 }, { 2308, 10, -4 }, { 10591, 10, -4 }, { 6069, 10, -4 }, { 10211, 10, -4 }, { 10366, 10, -4 }, { 23174, 10, -4 }, { 11037, 10, -4 }, { 23747, 10, -4 }, { 38225, 10, -4 }, { 25378, 10, -4 }, { -606, 10, -3 }, { -39011, 10, -4 }, { 39568, 10, -4 }, { 42268, 10, -4 }, { 26663, 10, -4 }, { -28852, 10, -4 }, { -45417, 10, -4 }, { 7185, 10, -4 }, { -892, 10, -4 }, { -32302, 10, -4 }, { 13818, 10, -4 }, { 5775, 10, -4 }, { 1314, 10, -3 } }, z { { -416, 10, -3 }, { 5735, 10, -4 }, { 5344, 10, -4 }, { 9104, 10, -4 }, { 2845, 10, -4 }, { -2871, 10, -4 }, { -788, 10, -4 }, { 4074, 10, -4 }, { 554, 10, -4 }, { -1508, 10, -4 }, { 982, 10, -4 }, { 3745, 10, -4 }, { -247, 10, -4 }, { -3802, 10, -4 }, { -11226, 10, -4 }, { 918, 10, -4 }, { -2918, 10, -4 }, { -1242, 10, -3 }, { 11168, 10, -4 }, { -13179, 10, -4 }, { 10413, 10, -4 }, { -1762, 10, -4 }, { 17012, 10, -4 }, { 13698, 10, -4 }, { -8037, 10, -4 }, { -10216, 10, -4 }, { 6019, 10, -4 }, { 8062, 10, -4 }, { 6689, 10, -4 }, { -6987, 10, -4 }, { -18354, 10, -4 }, { -8256, 10, -4 }, { -16332, 10, -4 }, { 166, 10, -3 }, { -5244, 10, -4 }, { -21403, 10, -4 }, { 2073, 10, -3 }, { -908, 10, -4 }, { -22656, 10, -4 }, { 19301, 10, -4 }, { -2351, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034269C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 653727, 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 { 30469, 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 { "10411042 1 17763181736439373671", "10498660 4 18342183250014228272", "105312 117 18336263449108063285", "1100329 8 18123187896734329778", "12107183 9 18117827812467290658", "12236239 1 17968936530685060778", "12293681 160 17845365549349015849", "12500047 106 18412261718484066856", "12553582 1 18195530526123771955", "12730499 353 18049166567104020313", "12788726 201 18262230140276090283", "13052359 8 18410571782197335777", "13140716 1 17909272721229788291", "138480 1 16970268432441922979", "14142880 1 18187079564194101213", "14294032 229 18337965528111144109", "14790565 3 18125731084499357001", "16752209 62 18339635741221892746", "16945 1 18269559493002148275", "17357779 13 17986101027448100087", "173720 79 18187632571303623777", "17539 30 18269547411759979991", "19784866 34 18197496221481873601", "20510252 161 18130233769260899770", "20715895 44 18047183060131556637", "21033650 10 18190486985315183644", "21065201 7 18271531996046755946", "21267235 1 17981618361497325763", "21285901 2 17915200102658298831", "22149856 69 18049466768444552089", "22182313 1 18269856253930898255", "22907989 373 18264768934009517957", "2334 1 18341621377807389419", "23402539 116 18129099111705276502", "23557571 272 18130237055190501108", "23559900 14 18130238077746113260", "23566358 2 18272099257778175167", "2748010 2 18197234576078810235", "350125 39 18339085986041228433", "352729 6 18126571119851060315", "394222 165 17898570869682324361", "4409770 3 18338791312661509615", "53917941 68 18340472405504927445", "559249 180 18408322156101540322", "57527585 21 16415208922059270392", "6327066 14 18261952951371104077", "633830 44 17240497909514562628", "68521 5 18267868469972711543", "77492 1 17895755222783646416", "84936 182 17769086839866836233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43603, 10, -2 }, { 938, 10, -2 }, { 413, 10, -2 }, { 103, 10, -2 }, { 592, 10, -2 }, { 9, 10, -1 }, { 9, 10, -2 }, { -732, 10, -2 }, { 115, 10, -2 }, { -759, 10, -2 }, { 92, 10, -2 }, { 62, 10, -2 }, { -4, 10, -1 }, { 43, 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 { 942758, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2385, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 9, 3, 11, 2, 7, 14, 10, 6, 5, 12, 8, 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 { "29", "1 -0.53", "10 0.05", "12 -0.15", "13 0.03", "14 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "29 0.15", "3 -0.48", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "5 0.12", "7 0.03", "8 0.62", "9 -0.01" } }, { 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 { 4, 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 { "6", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "6 13 18 19 20 21 22 rings", "6 3 5 7 8 9 10 rings", "6 5 7 12 14 16 17 rings" } } }, count { heavy-atom 22, 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 3 } } }