PC-Compounds ::= { { id { id cid 700999 }, 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 }, element { s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 6, 4, 6, 17, 5, 6, 18, 7, 9, 8, 10, 11, 19, 12, 20, 13, 21, 14, 22, 15, 23, 16, 24, 15, 25, 16, 26, 27, 28 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 8184, 10, -4 }, { -13816, 10, -4 }, { 5967, 10, -4 }, { -23338, 10, -4 }, { 19565, 10, -4 }, { 192, 10, -4 }, { -36005, 10, -4 }, { 23198, 10, -4 }, { -2019, 10, -3 }, { 28888, 10, -4 }, { -45523, 10, -4 }, { 36578, 10, -4 }, { -2971, 10, -3 }, { 4227, 10, -3 }, { -42376, 10, -4 }, { 46115, 10, -4 }, { -17671, 10, -4 }, { 49, 10, -4 }, { -38591, 10, -4 }, { 15856, 10, -4 }, { -10992, 10, -4 }, { 26227, 10, -4 }, { -5539, 10, -3 }, { 39572, 10, -4 }, { -27356, 10, -4 }, { 49675, 10, -4 }, { -49809, 10, -4 }, { 56529, 10, -4 } }, y { { -2976, 10, -3 }, { -1533, 10, -3 }, { -2488, 10, -4 }, { -5142, 10, -4 }, { 1512, 10, -4 }, { -15054, 10, -4 }, { -7189, 10, -4 }, { 12865, 10, -4 }, { 7093, 10, -4 }, { -6034, 10, -4 }, { 2997, 10, -4 }, { 168, 10, -2 }, { 17279, 10, -4 }, { -21, 10, -2 }, { 15232, 10, -4 }, { 9318, 10, -4 }, { -2453, 10, -3 }, { 4791, 10, -4 }, { -1667, 10, -3 }, { 18765, 10, -4 }, { 8943, 10, -4 }, { -14537, 10, -4 }, { 14, 10, -2 }, { 25694, 10, -4 }, { 26717, 10, -4 }, { -7827, 10, -4 }, { 23141, 10, -4 }, { 12404, 10, -4 } }, z { { -2304, 10, -4 }, { -93, 10, -4 }, { -79, 10, -4 }, { 357, 10, -4 }, { -205, 10, -4 }, { -33, 10, -3 }, { -5114, 10, -4 }, { -7234, 10, -4 }, { 6271, 10, -4 }, { 6697, 10, -4 }, { -467, 10, -3 }, { -7363, 10, -4 }, { 6715, 10, -4 }, { 6567, 10, -4 }, { 1246, 10, -4 }, { -462, 10, -4 }, { -2136, 10, -4 }, { -3941, 10, -4 }, { -976, 10, -3 }, { -12649, 10, -4 }, { 11707, 10, -4 }, { 12871, 10, -4 }, { -8917, 10, -4 }, { -1283, 10, -3 }, { 11552, 10, -4 }, { 12076, 10, -4 }, { 1648, 10, -4 }, { -529, 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 "000AB24700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 700196, 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 { 2541, 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 { "10465860 228 18267871592350508866", "10498660 4 18342740702145708057", "12173636 292 18268425926768443678", "12507557 5 17968095356322816669", "12633257 1 17458334222250401186", "12788726 201 17828758787690004170", "13380535 76 18409449176372517339", "13583140 156 17167863092903790571", "14252887 29 11891329820948014496", "14415576 193 18411139099773878862", "14739800 52 18055337284009905344", "14897335 6 18412825759448852023", "15196674 1 18410855455849064265", "15536298 74 18200594670527912359", "17834072 32 18411142471439510504", "18186145 218 17987817249224553478", "20233049 118 18272647961456866520", "20300324 65 18060698420700881469", "20715895 44 17831005837565141653", "212916 134 18200012032950659450", "21524375 3 18409446994354908187", "2255824 54 18194685860881387915", "22950370 63 9007060188174418808", "231179 274 17822004281237219598", "23366157 5 18118689820202884051", "23402539 116 18201430410981073716", "235170 7 15626226805538504949", "23557571 272 17417816183795612431", "23559900 14 18129378190106047006", "2838139 119 17460291293309196957", "3091708 16 9120632008203906995", "3268164 11 17775277283789041157", "351380 180 18130783477635202136", "474 4 18334294240883249659", "4921388 177 15554437548688800909", "5104073 3 18114741641957109392", "6328613 192 18335427911330442852", "633830 44 18413110541381543630", "7364860 26 18127975195893963390", "81539 233 18410291372056425686", "9981440 41 18409728473864230043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32316, 10, -2 }, { 969, 10, -2 }, { 234, 10, -2 }, { 83, 10, -2 }, { 61, 10, -2 }, { 134, 10, -2 }, { 0, 10, 0 }, { -49, 10, -1 }, { -19, 10, -2 }, { -25, 10, -2 }, { -21, 10, -2 }, { -15, 10, -2 }, { -12, 10, -2 }, { -88, 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 { 676154, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1826, 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 "2012.02.08" }, value ivec { 1, 8, 2, 5, 7, 4, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.38", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.37", "18 0.37", "19 0.15", "2 -0.55", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.55", "4 0.12", "5 0.12", "6 0.5", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 1 acceptor", "1 2 donor", "1 3 donor", "6 4 7 9 11 13 15 rings", "6 5 8 10 12 14 16 rings" } } }, count { heavy-atom 16, 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 2 } } }