PC-Compounds ::= { { id { id cid 2554549 }, 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 { cl, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19 }, aid2 { 17, 14, 18, 15, 19, 11, 6, 9, 11, 7, 10, 20, 8, 21, 22, 9, 23, 24, 25, 26, 12, 13, 17, 14, 27, 16, 28, 15, 16, 29, 30, 31, 19, 32, 33, 34, 35 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 10, below 20, parity clockwise, 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 }, conformers { { x { { 27754, 10, -4 }, { -22557, 10, -4 }, { -40144, 10, -4 }, { 20834, 10, -4 }, { 23834, 10, -4 }, { 15157, 10, -4 }, { 18565, 10, -4 }, { 22849, 10, -4 }, { 3017, 10, -3 }, { 364, 10, -4 }, { 26387, 10, -4 }, { -4622, 10, -4 }, { -8221, 10, -4 }, { -18221, 10, -4 }, { -26766, 10, -4 }, { -21797, 10, -4 }, { 3661, 10, -3 }, { -3679, 10, -3 }, { -43406, 10, -4 }, { 18081, 10, -4 }, { 27124, 10, -4 }, { 10372, 10, -4 }, { 14036, 10, -4 }, { 29153, 10, -4 }, { 29486, 10, -4 }, { 40716, 10, -4 }, { 1829, 10, -4 }, { -4433, 10, -4 }, { -28396, 10, -4 }, { 4155, 10, -3 }, { 44309, 10, -4 }, { -39692, 10, -4 }, { -39623, 10, -4 }, { -54293, 10, -4 }, { -40242, 10, -4 } }, y { { 31051, 10, -4 }, { 13622, 10, -4 }, { -1379, 10, -4 }, { 8005, 10, -4 }, { -2295, 10, -4 }, { -13825, 10, -4 }, { -23679, 10, -4 }, { -14672, 10, -4 }, { -333, 10, -3 }, { -10466, 10, -4 }, { 7454, 10, -4 }, { 148, 10, -4 }, { -17969, 10, -4 }, { 3223, 10, -4 }, { -4118, 10, -4 }, { -14817, 10, -4 }, { 17829, 10, -4 }, { 13661, 10, -4 }, { 11557, 10, -4 }, { -17956, 10, -4 }, { -29849, 10, -4 }, { -30402, 10, -4 }, { -10847, 10, -4 }, { -19834, 10, -4 }, { 6087, 10, -4 }, { -5868, 10, -4 }, { 6063, 10, -4 }, { -26281, 10, -4 }, { -20659, 10, -4 }, { 21571, 10, -4 }, { 14124, 10, -4 }, { 23347, 10, -4 }, { 5845, 10, -4 }, { 121, 10, -2 }, { 19128, 10, -4 } }, z { { 1763, 10, -4 }, { 11611, 10, -4 }, { -5613, 10, -4 }, { -20637, 10, -4 }, { -129, 10, -4 }, { -2787, 10, -4 }, { 8466, 10, -4 }, { 20002, 10, -4 }, { 12997, 10, -4 }, { -3265, 10, -4 }, { -9652, 10, -4 }, { 4292, 10, -4 }, { -11309, 10, -4 }, { 3809, 10, -4 }, { -4453, 10, -4 }, { -11901, 10, -4 }, { -5756, 10, -4 }, { 1302, 10, -3 }, { -459, 10, -4 }, { -12528, 10, -4 }, { 5443, 10, -4 }, { 11192, 10, -4 }, { 25274, 10, -4 }, { 27298, 10, -4 }, { 18497, 10, -4 }, { 11465, 10, -4 }, { 10727, 10, -4 }, { -17198, 10, -4 }, { -18257, 10, -4 }, { -14773, 10, -4 }, { 1024, 10, -4 }, { 1721, 10, -3 }, { 20178, 10, -4 }, { 524, 10, -4 }, { -774, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0026FAB500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540871, 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 { 3049, 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 { "10382601 240 17967530181998238348", "10498660 4 17988926677979457649", "10980938 120 18259706696243425588", "11221954 11 17622174876725978376", "11640471 11 18337109072265070092", "12403259 327 13696962191105225740", "12633257 1 15574995138694027420", "12788726 201 18125428967989014423", "13538477 17 18341607139843097151", "13583140 156 18040719122008863889", "14289901 80 17167874075314488065", "14787075 74 17471573703458343135", "15775835 57 18409169947668730572", "16945 1 18114743703124861059", "17357990 137 18342177726459074906", "17980427 23 17985235604770919970", "1813 80 17973441006354748474", "18186145 218 17822294544044286255", "19765921 60 18265333000469559512", "20510252 161 16962105125789373642", "20559304 39 18337389331818763842", "20645476 183 18341893013124730023", "20715895 44 17833820583190248797", "21041028 32 17972030337130259930", "21524375 3 18263085577602043302", "21756936 100 17826818111417916404", "21864079 5 18200605713200170745", "2255824 54 18263928748091228962", "22854114 111 18333450954045539524", "23557571 272 16772937254938278767", "23559900 14 17560805389969954622", "31174 14 16950566540923399826", "3286 77 16588867850149843915", "4340502 62 17822014250579214827", "4409770 3 15745578419150744967", "474 4 18115306803607736188", "495365 180 16805868607795933451", "526903 126 17982733279040443128", "5895379 119 17775013336495036688", "7097593 13 18117549631140158739", "7364860 26 18408603630846103358", "7615 1 18339343236885249519", "77492 1 18409720764218351087", "88987 49 17703779345011035175", "9981440 41 17620751022411269200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37029, 10, -2 }, { 726, 10, -2 }, { 259, 10, -2 }, { 155, 10, -2 }, { 437, 10, -2 }, { 86, 10, -2 }, { -13, 10, -2 }, { 394, 10, -2 }, { -49, 10, -2 }, { -194, 10, -2 }, { -23, 10, -2 }, { -6, 10, -1 }, { -25, 10, -2 }, { -189, 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 { 784332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 208, 10, 0 } } } } }, 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, 25, 30, 12, 19, 24, 28, 13, 38, 17, 23, 10, 20, 34, 42, 21, 6, 8, 39, 36, 33, 43, 37, 3, 26, 16, 35, 27, 11, 29, 5, 31, 15, 7, 40, 32, 14, 9, 22, 41, 4, 18, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.29", "10 -0.14", "11 0.57", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 0.35", "18 0.28", "19 0.28", "2 -0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "4 -0.57", "5 -0.66", "6 0.44", "9 0.3" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 5 6 7 8 9 rings", "6 10 12 13 14 15 16 rings", "6 2 3 14 15 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }