PC-Compounds ::= { { id { id cid 28860802 }, 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 }, element { s, o, o, o, o, n, n, 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 }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 15, 16, 16, 18, 21, 17, 8, 9, 13, 22, 15, 17, 32, 10, 23, 24, 12, 25, 26, 11, 27, 28, 12, 14, 29, 30, 31, 15, 16, 18, 19, 20, 33, 21, 34, 35 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, 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, 34, 35 }, conformers { { x { { -6678, 10, -4 }, { 6263, 10, -4 }, { -15791, 10, -4 }, { 4067, 10, -3 }, { 20755, 10, -4 }, { -47128, 10, -4 }, { 13975, 10, -4 }, { -47218, 10, -4 }, { -34627, 10, -4 }, { -35295, 10, -4 }, { -22485, 10, -4 }, { -22381, 10, -4 }, { -59708, 10, -4 }, { -9242, 10, -4 }, { 309, 10, -4 }, { -5965, 10, -4 }, { 2339, 10, -3 }, { 37723, 10, -4 }, { 49248, 10, -4 }, { 59963, 10, -4 }, { 54222, 10, -4 }, { -4686, 10, -3 }, { -4679, 10, -3 }, { -56661, 10, -4 }, { -34166, 10, -4 }, { -36111, 10, -4 }, { -34902, 10, -4 }, { -37055, 10, -4 }, { -60487, 10, -4 }, { -6816, 10, -3 }, { -59106, 10, -4 }, { 1781, 10, -3 }, { 49901, 10, -4 }, { 70545, 10, -4 }, { 58188, 10, -4 } }, y { { -16018, 10, -4 }, { 27586, 10, -4 }, { 32416, 10, -4 }, { 688, 10, -3 }, { -22299, 10, -4 }, { -9833, 10, -4 }, { 282, 10, -4 }, { 3579, 10, -4 }, { -18011, 10, -4 }, { 12007, 10, -4 }, { 428, 10, -3 }, { -9522, 10, -4 }, { -17666, 10, -4 }, { 9573, 10, -4 }, { -371, 10, -4 }, { 24521, 10, -4 }, { -10322, 10, -4 }, { -6386, 10, -4 }, { -13897, 10, -4 }, { -4651, 10, -4 }, { 7851, 10, -4 }, { -7795, 10, -4 }, { 1469, 10, -4 }, { 8579, 10, -4 }, { -2601, 10, -3 }, { -22309, 10, -4 }, { 20723, 10, -4 }, { 15531, 10, -4 }, { -19767, 10, -4 }, { -1165, 10, -3 }, { -26919, 10, -4 }, { 9705, 10, -4 }, { -24684, 10, -4 }, { -6824, 10, -4 }, { 17898, 10, -4 } }, z { { 311, 10, -4 }, { -262, 10, -4 }, { -591, 10, -4 }, { 54, 10, -4 }, { 27, 10, -4 }, { -2993, 10, -4 }, { 265, 10, -4 }, { 4204, 10, -4 }, { 244, 10, -4 }, { -503, 10, -4 }, { -116, 10, -4 }, { 29, 10, -4 }, { -543, 10, -4 }, { -78, 10, -4 }, { 157, 10, -4 }, { -334, 10, -4 }, { 199, 10, -4 }, { 75, 10, -4 }, { -12, 10, -4 }, { -9, 10, -3 }, { -46, 10, -4 }, { -13081, 10, -4 }, { 14953, 10, -4 }, { 181, 10, -3 }, { -7219, 10, -4 }, { 10216, 10, -4 }, { 6092, 10, -4 }, { -10738, 10, -4 }, { 10157, 10, -4 }, { -3981, 10, -4 }, { -6331, 10, -4 }, { 267, 10, -4 }, { -14, 10, -4 }, { -167, 10, -4 }, { -75, 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 "01B8618200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 407086, 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 { 55939, 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 { "10090160 65 18113337513910705374", "10411042 1 18338517560173030127", "10670039 82 18262816086053665548", "10906281 52 18265636379631948911", "1100329 8 18266178529243774767", "11045515 52 18113335297428285693", "12107183 9 17470159259606948650", "12166972 35 17749111097634008132", "12236239 1 17894630336025134762", "12390115 104 17913503345409951088", "12516196 113 18413107290254706939", "12553582 1 18339344345018648543", "12788726 201 18262231127706579067", "13140716 1 18339652238792631041", "13288520 33 18411418428047637295", "13740256 8 18336829792380852227", "13862211 1 18409728473610800850", "14787075 74 18259705613848402339", "14790565 3 18411143558039836680", "15196674 1 18410855447623074534", "15927050 60 17477205398095254676", "16087824 20 18338233745083345229", "167882 2 17973167510693947053", "17349148 13 17749395840917293566", "17492 89 18194117422276351490", "18222031 100 18269821142747235699", "200 152 18335419066900510174", "20510252 161 18269837506113665384", "21029758 11 18410291441202618027", "21029758 27 18409168839883412775", "21049683 271 18117003380204168157", "21236236 1 18341613685879418001", "21267235 1 18410581703260780383", "21652331 79 18410573972889021968", "2297311 6 18341903965449239534", "23352939 185 18272655674680073120", "23402539 116 18411695474142861199", "23557571 272 18271531909788441236", "23558518 356 18046357331198650266", "23559900 14 18266732666461725529", "23622692 118 17914326030001556047", "283562 15 18336827494272376499", "3004659 81 18114180852530271876", "335352 9 18410571795868059045", "34797466 226 17060065903654553172", "34934 24 18337387141607209715", "350125 39 18411420631466197345", "4214541 1 18410855421478730880", "4463277 17 18410856564435968795", "474229 33 18411699885254050838", "5104073 3 18270113501434689482", "5283173 99 18114452358513758357", "5486654 2 18336833078041519678", "59755656 215 18410299073724305758", "68521 5 18409449159050002461", "9709674 26 18125725586909134254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40258, 10, -2 }, { 128, 10, -1 }, { 268, 10, -2 }, { 61, 10, -2 }, { 694, 10, -2 }, { 178, 10, -2 }, { 1, 10, -2 }, { -505, 10, -2 }, { 4, 10, -2 }, { -14, 10, -1 }, { -6, 10, -2 }, { -7, 10, -2 }, { -2, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 855189, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2259, 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, 7, 9, 4, 6, 2, 8, 3, 5, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.5", "14 -0.23", "15 0.1", "16 1.03", "17 0.71", "18 0.05", "19 -0.15", "2 -0.9", "20 -0.15", "21 -0.01", "22 0.45", "3 -0.9", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "4 -0.28", "5 -0.57", "6 -0.96", "7 -0.49", "8 0.5", "9 0.68" } }, { 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 { 48, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "3 2 3 16 anion", "5 1 11 12 14 15 rings", "5 4 18 19 20 21 rings", "6 6 8 9 10 11 12 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 4 } } }