PC-Compounds ::= { { id { id cid 71464287 }, 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 { o, 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, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 9, 4, 6, 8, 5, 9, 20, 5, 7, 17, 18, 19, 9, 10, 12, 13, 11, 21, 11, 22, 23, 14, 24, 15, 25, 16, 26, 16, 27, 28 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 17, parity any, 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 }, conformers { { x { { 29079, 10, -4 }, { 9459, 10, -4 }, { 12941, 10, -4 }, { -514, 10, -4 }, { 5032, 10, -4 }, { 19528, 10, -4 }, { -13719, 10, -4 }, { 10418, 10, -4 }, { 2119, 10, -3 }, { 26835, 10, -4 }, { 21134, 10, -4 }, { -22805, 10, -4 }, { -16763, 10, -4 }, { -34938, 10, -4 }, { -28895, 10, -4 }, { -37982, 10, -4 }, { -2112, 10, -4 }, { -2773, 10, -4 }, { 11942, 10, -4 }, { 13627, 10, -4 }, { 3499, 10, -4 }, { 35424, 10, -4 }, { 24495, 10, -4 }, { -20597, 10, -4 }, { -10008, 10, -4 }, { -42017, 10, -4 }, { -31262, 10, -4 }, { -47426, 10, -4 } }, y { { -18389, 10, -4 }, { 7906, 10, -4 }, { -19686, 10, -4 }, { 496, 10, -4 }, { -13271, 10, -4 }, { 1668, 10, -4 }, { -45, 10, -4 }, { 21478, 10, -4 }, { -12696, 10, -4 }, { 11652, 10, -4 }, { 24105, 10, -4 }, { 10479, 10, -4 }, { -11067, 10, -4 }, { 998, 10, -3 }, { -11567, 10, -4 }, { -1043, 10, -4 }, { 6143, 10, -4 }, { -20229, 10, -4 }, { -11993, 10, -4 }, { -29815, 10, -4 }, { 28138, 10, -4 }, { 10147, 10, -4 }, { 33928, 10, -4 }, { 19112, 10, -4 }, { -19439, 10, -4 }, { 18169, 10, -4 }, { -20136, 10, -4 }, { -143, 10, -3 } }, z { { 10433, 10, -4 }, { -4527, 10, -4 }, { -5823, 10, -4 }, { -12223, 10, -4 }, { -16253, 10, -4 }, { 2482, 10, -4 }, { -4753, 10, -4 }, { -3291, 10, -4 }, { 2915, 10, -4 }, { 8651, 10, -4 }, { 4959, 10, -4 }, { -5874, 10, -4 }, { 3233, 10, -4 }, { 993, 10, -4 }, { 101, 10, -2 }, { 8979, 10, -4 }, { -21515, 10, -4 }, { -19513, 10, -4 }, { -24685, 10, -4 }, { -592, 10, -3 }, { -8262, 10, -4 }, { 15049, 10, -4 }, { 797, 10, -3 }, { -12092, 10, -4 }, { 4512, 10, -4 }, { 114, 10, -4 }, { 16339, 10, -4 }, { 14329, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442755F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 321744, 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 { 30546, 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 { "10366900 7 18189341345316700841", "10980938 120 18342458174695898220", "11471102 22 18408601482887480904", "11640471 11 17060327539823824281", "12202030 40 16589125183204950402", "12251169 10 18409448124131403361", "12382932 28 18336548330083224369", "12400796 359 17540266761998114251", "12423570 1 9502927867717155574", "12633257 1 18335137574933653139", "12696612 119 18410015454840787821", "15219456 202 18408603664947177385", "15653759 3 18186522081517860457", "15775835 57 17773877673837028753", "16945 1 18189893304190283692", "17804303 29 18115595833431901027", "17841504 4 18408319964845026698", "1813 80 16053542001342594126", "19049666 15 18116988888920837317", "21501502 16 18340485659879289895", "21524375 3 17841153569194356372", "21731228 192 18127690654489418808", "21731516 1 14129054829056413659", "230 275 16988573376635320141", "23388829 49 17762337316183413367", "23419403 2 14068183447318416375", "2748010 2 18053360138453062532", "276578 36 18200318856534226152", "305870 269 18269268131137186280", "31174 14 18409175432568612857", "3797600 57 17486510461821603315", "430814 3 17844254144750340540", "7364860 26 18343311365685813060", "81228 2 17333662570040151316" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31344, 10, -2 }, { 547, 10, -2 }, { 228, 10, -2 }, { 12, 10, -1 }, { 364, 10, -2 }, { 27, 10, -2 }, { 19, 10, -2 }, { 54, 10, -2 }, { -228, 10, -2 }, { -171, 10, -2 }, { -9, 10, -2 }, { -1, 10, -2 }, { -32, 10, -2 }, { 35, 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 { 690626, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 3, 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 { "25", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 0.05", "20 0.37", "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 -0.73", "4 0.4", "5 0.3", "6 -0.24", "7 -0.14", "8 -0.3", "9 0.71" } }, { 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 { 16, 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 { "6", "1 1 acceptor", "1 2 cation", "1 3 donor", "5 2 6 8 10 11 rings", "6 2 3 4 5 6 9 rings", "6 7 12 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }