PC-Compounds ::= { { id { id cid 20243 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 53, 23, 26, 5, 9, 10, 16, 6, 12, 27, 7, 14, 28, 8, 11, 29, 15, 17, 20, 13, 21, 11, 30, 31, 32, 33, 13, 34, 35, 36, 37, 18, 38, 39, 18, 19, 40, 41, 42, 22, 43, 44, 45, 23, 24, 25, 46, 47, 48, 49, 50, 51, 23, 26, 52, 54, 55, 56, 57, 58, 59 }, order { single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 9, bottom 10, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 12, bottom 6, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 11, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 17, bottom 15, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 13, bottom 4, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 17, top 26, bottom 23, below 52, parity counterclockwise, type tetrahedral } }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -5748, 10, -3 }, { 50539, 10, -4 }, { 5, 10, 0 }, { -33494, 10, -4 }, { -26465, 10, -4 }, { -12089, 10, -4 }, { -3669, 10, -4 }, { 11152, 10, -4 }, { -47818, 10, -4 }, { -25522, 10, -4 }, { -10809, 10, -4 }, { -36435, 10, -4 }, { -50243, 10, -4 }, { -5664, 10, -4 }, { 17157, 10, -4 }, { -34286, 10, -4 }, { 19919, 10, -4 }, { 9247, 10, -4 }, { 3245, 10, -3 }, { 11548, 10, -4 }, { -49582, 10, -4 }, { 34383, 10, -4 }, { 39831, 10, -4 }, { 37636, 10, -4 }, { 36578, 10, -4 }, { 43114, 10, -4 }, { -25756, 10, -4 }, { -12272, 10, -4 }, { -3038, 10, -4 }, { -25595, 10, -4 }, { -30092, 10, -4 }, { -10368, 10, -4 }, { -5606, 10, -4 }, { -35164, 10, -4 }, { -3534, 10, -3 }, { -56606, 10, -4 }, { -55317, 10, -4 }, { -967, 10, -3 }, { -8314, 10, -4 }, { -40377, 10, -4 }, { -38773, 10, -4 }, { -245, 10, -2 }, { 19628, 10, -4 }, { 15754, 10, -4 }, { 13741, 10, -4 }, { 414, 10, -3 }, { 963, 10, -3 }, { 2123, 10, -3 }, { -5981, 10, -3 }, { -42713, 10, -4 }, { -4825, 10, -3 }, { 3466, 10, -3 }, { -55305, 10, -4 }, { 34172, 10, -4 }, { 486, 10, -2 }, { 34352, 10, -4 }, { 33315, 10, -4 }, { 47464, 10, -4 }, { 32365, 10, -4 } }, y { { -1026, 10, -3 }, { 2089, 10, -4 }, { -26806, 10, -4 }, { -5249, 10, -4 }, { 6504, 10, -4 }, { 8798, 10, -4 }, { -4107, 10, -4 }, { -2213, 10, -4 }, { -4124, 10, -4 }, { -17987, 10, -4 }, { -16777, 10, -4 }, { 17969, 10, -4 }, { 11205, 10, -4 }, { 20558, 10, -4 }, { 11054, 10, -4 }, { -3586, 10, -4 }, { -13531, 10, -4 }, { 20919, 10, -4 }, { 12698, 10, -4 }, { -2463, 10, -4 }, { -10393, 10, -4 }, { -13343, 10, -4 }, { 654, 10, -4 }, { 13972, 10, -4 }, { 2529, 10, -3 }, { -20869, 10, -4 }, { 4225, 10, -4 }, { 1137, 10, -3 }, { -56, 10, -2 }, { -19981, 10, -4 }, { -26712, 10, -4 }, { -17033, 10, -4 }, { -25776, 10, -4 }, { 25414, 10, -4 }, { 23157, 10, -4 }, { 1459, 10, -3 }, { 14141, 10, -4 }, { 29954, 10, -4 }, { 20285, 10, -4 }, { 5013, 10, -4 }, { -12465, 10, -4 }, { -2239, 10, -4 }, { -12928, 10, -4 }, { -23373, 10, -4 }, { 30037, 10, -4 }, { 4285, 10, -4 }, { -12525, 10, -4 }, { 641, 10, -4 }, { -8778, 10, -4 }, { -6268, 10, -4 }, { -21261, 10, -4 }, { -1815, 10, -3 }, { -19718, 10, -4 }, { 23192, 10, -4 }, { 14078, 10, -4 }, { 5562, 10, -4 }, { 2457, 10, -3 }, { 26609, 10, -4 }, { 34478, 10, -4 } }, z { { 5579, 10, -4 }, { 11088, 10, -4 }, { -13346, 10, -4 }, { 3151, 10, -4 }, { -3926, 10, -4 }, { 909, 10, -4 }, { -1223, 10, -4 }, { 4035, 10, -4 }, { -293, 10, -3 }, { -92, 10, -4 }, { 4276, 10, -4 }, { -2617, 10, -4 }, { -3477, 10, -4 }, { -6516, 10, -4 }, { -877, 10, -4 }, { 18606, 10, -4 }, { -1879, 10, -4 }, { -5596, 10, -4 }, { -1105, 10, -4 }, { 19513, 10, -4 }, { -16819, 10, -4 }, { 3, 10, -1 }, { 5082, 10, -4 }, { -15565, 10, -4 }, { 6867, 10, -4 }, { -6139, 10, -4 }, { -14674, 10, -4 }, { 11554, 10, -4 }, { -12127, 10, -4 }, { -10873, 10, -4 }, { 4725, 10, -4 }, { 15201, 10, -4 }, { 823, 10, -4 }, { -10544, 10, -4 }, { 6973, 10, -4 }, { 4785, 10, -4 }, { -12739, 10, -4 }, { -252, 10, -3 }, { -17161, 10, -4 }, { 21572, 10, -4 }, { 23212, 10, -4 }, { 23279, 10, -4 }, { -12861, 10, -4 }, { 587, 10, -4 }, { -9448, 10, -4 }, { 23908, 10, -4 }, { 23387, 10, -4 }, { 23574, 10, -4 }, { -20433, 10, -4 }, { -24259, 10, -4 }, { -16448, 10, -4 }, { 12872, 10, -4 }, { 6201, 10, -4 }, { -20363, 10, -4 }, { -15834, 10, -4 }, { -21778, 10, -4 }, { 17312, 10, -4 }, { 6945, 10, -4 }, { 2655, 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 "00004F1300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 981163, 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 { 4576, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10906281 52 17968668241216361420", "11578080 2 17271997959123650090", "116883 192 18336549322458033492", "12107183 9 17770512932096059041", "12236239 1 17704070707107663699", "12596602 18 16845286185139585946", "13140716 1 18333444352965428202", "13224815 77 17603870021977093585", "13533116 47 18202002148543071035", "13544653 18 18410858754605734041", "13583140 156 17274526741430975250", "13675066 3 18114464556072938729", "13782708 43 17095806633212353107", "14341114 176 18335990826490985299", "14790565 3 18335423422657134085", "14866123 147 17621888582531672136", "15081414 286 18335145335734425844", "15196674 1 18408040706535781301", "15238133 3 14346340286862271439", "15536298 74 18409165519414984328", "15788980 27 18412826871660505655", "15848702 151 18341612594477618486", "17349148 13 17846785108959159575", "17492 89 18339363088361845743", "17844677 252 18271811181193890209", "17980427 23 17389370834844407300", "1813 80 17167863062654624268", "18186145 218 17385723590737407382", "19591789 44 18335137544684219567", "19862831 5 17822008709569989291", "200 152 18343861134896344777", "20645477 70 18408039619671626638", "20691752 17 17095527257883851156", "21033648 29 17677035928648258261", "21267235 1 18334863813491527587", "21279426 13 18335416816807243293", "21452121 103 18411409644665593392", "21682296 61 18198912421964090078", "221357 26 18408602548355913917", "22182313 1 18188756280645523636", "22393880 68 18114734941807971117", "23402539 116 18411127035516634597", "23559900 14 18340764854165153794", "23569914 152 17474076840990634519", "29717793 49 18411411800548966645", "3004659 81 18186522094661231804", "3286 77 17275095124576223763", "335352 9 18265052435994390797", "34797466 226 17023193772505597671", "34934 24 18263638622849417276", "350125 39 18334856109022058868", "474 4 17313387893499242020", "5104073 3 18407760331044455393", "5281201 14 18410857637940344630", "633830 44 17531248382821766418", "7495541 125 17131541855698314587", "90127 26 18186809066879550841", "9709674 26 18410013255733272519", "9981440 41 17035852672899094697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51835, 10, -2 }, { 1176, 10, -2 }, { 25, 10, -1 }, { 131, 10, -2 }, { 409, 10, -2 }, { 12, 10, -2 }, { -17, 10, -2 }, { -262, 10, -2 }, { 162, 10, -2 }, { -213, 10, -2 }, { 59, 10, -2 }, { -8, 10, -2 }, { -2, 10, -1 }, { 73, 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 { 1111033, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2836, 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 { 2, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "14 0.14", "15 -0.28", "18 -0.29", "19 0.2", "2 -0.57", "22 0.26", "23 0.45", "26 0.36", "3 -0.56", "45 0.15", "53 0.4", "8 0.14", "9 0.28" } }, { 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 { 18, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "3 19 24 25 hydrophobe", "5 4 5 9 12 13 rings", "6 4 5 6 7 10 11 rings", "6 6 7 8 14 15 18 rings", "6 8 15 17 19 22 23 rings" } } }, count { heavy-atom 26, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }