PC-Compounds ::= { { id { id cid 70698659 }, 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 }, element { o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 12, 5, 7, 14, 6, 12, 20, 13, 14, 6, 8, 11, 12, 13, 9, 18, 10, 15, 11, 16, 19, 17, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, 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, 29, 30 }, conformers { { x { { 25821, 10, -4 }, { 8814, 10, -4 }, { 3336, 10, -4 }, { 27679, 10, -4 }, { -4676, 10, -4 }, { -726, 10, -3 }, { 19038, 10, -4 }, { -15114, 10, -4 }, { -28273, 10, -4 }, { -3093, 10, -3 }, { -20447, 10, -4 }, { 16789, 10, -4 }, { 30557, 10, -4 }, { 14533, 10, -4 }, { -39436, 10, -4 }, { -44988, 10, -4 }, { 44559, 10, -4 }, { -13189, 10, -4 }, { -22511, 10, -4 }, { 958, 10, -4 }, { 8843, 10, -4 }, { -45631, 10, -4 }, { -45663, 10, -4 }, { -35712, 10, -4 }, { -5031, 10, -3 }, { -5032, 10, -3 }, { -4536, 10, -3 }, { 46661, 10, -4 }, { 51467, 10, -4 }, { 46661, 10, -4 } }, y { { 23938, 10, -4 }, { -7869, 10, -4 }, { 19236, 10, -4 }, { -19616, 10, -4 }, { -3959, 10, -4 }, { 9857, 10, -4 }, { 1348, 10, -4 }, { -13202, 10, -4 }, { -8538, 10, -4 }, { 5183, 10, -4 }, { 14405, 10, -4 }, { 15597, 10, -4 }, { -62, 10, -2 }, { -20303, 10, -4 }, { -18475, 10, -4 }, { 10249, 10, -4 }, { -1651, 10, -4 }, { -23886, 10, -4 }, { 25081, 10, -4 }, { 29114, 10, -4 }, { -29498, 10, -4 }, { -17305, 10, -4 }, { -17291, 10, -4 }, { -28779, 10, -4 }, { 6853, 10, -4 }, { 6839, 10, -4 }, { 21199, 10, -4 }, { 4387, 10, -4 }, { -10143, 10, -4 }, { 4391, 10, -4 } }, z { { 4, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -3 }, { -5, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 8961, 10, -4 }, { -8917, 10, -4 }, { -7, 10, -4 }, { -8949, 10, -4 }, { 8929, 10, -4 }, { 3, 10, -4 }, { 8883, 10, -4 }, { -2, 10, -4 }, { -8882, 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 "0436C6A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 391489, 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 { 30573, 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 { "10608611 8 18409163329250766709", "10616163 171 18341333370364867143", "10967382 1 18338517430511446086", "11132069 177 18410570656557130083", "11471102 20 18410289172995720637", "11806522 49 18409448115525871854", "12251169 10 18340772554988612089", "13140716 1 18410571816198358728", "13221675 6 18410856533880691254", "14144814 61 18339361868368866483", "15196674 1 18410574019643220712", "15219456 202 18409447029015106065", "15375462 189 18114743728810054954", "15442244 35 18268149760196983993", "15536298 74 18343020033901810128", "16945 1 18338517430511576005", "18186145 218 17749382681090116799", "200 152 18131624595835882351", "20201158 50 18409729530177829059", "20645477 70 18342455958904269559", "21267235 1 18411145761611273607", "21501502 16 18411139173183805781", "21501925 9 18411128173413897234", "221490 88 18336553805829091939", "2334 1 18266459986802765185", "23366157 5 18040715900572531332", "23402539 116 18410847746847368470", "23402655 69 18340199683734759189", "23463225 33 18410575067483216269", "23559900 14 18340764837080360042", "2748010 2 18337672047956743892", "2871803 45 18263356044477737191", "3312278 4 18411983537783961667", "335352 9 18338516335384476309", "34934 24 18337946796872257163", "5104073 3 18410855490250995097", "69090 78 18341044130313625351", "7364860 26 18341894116936456608", "8809292 202 18260834803948230587", "9709674 26 18410579495816752583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32904, 10, -2 }, { 744, 10, -2 }, { 233, 10, -2 }, { 6, 10, -1 }, { 144, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { -77, 10, -2 }, { 0, 10, 0 }, { -3, 10, -1 }, { 0, 10, 0 }, { 4, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 731577, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 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 { "21", "1 -0.57", "10 -0.14", "11 -0.15", "12 0.71", "13 0.05", "14 0.04", "15 0.14", "16 0.14", "17 0.18", "18 0.15", "19 0.15", "2 0.33", "20 0.37", "21 0.15", "3 -0.55", "4 -0.57", "5 -0.02", "6 0.12", "7 -0.24", "8 -0.15", "9 -0.14" } }, { 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 { 0, 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 acceptor", "1 3 donor", "3 2 4 14 cation", "5 2 4 7 13 14 rings", "6 2 3 5 6 7 12 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 17, 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 } } }