PC-Compounds ::= { { id { id cid 54716522 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 6, 13, 7, 22, 11, 15, 13, 6, 7, 9, 10, 8, 13, 14, 12, 16, 11, 17, 12, 18, 19, 20, 21, 23, 24, 25 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 6283, 10, -4 }, { 19646, 10, -4 }, { -39088, 10, -4 }, { 27746, 10, -4 }, { 169, 10, -3 }, { -2818, 10, -4 }, { 16128, 10, -4 }, { 24896, 10, -4 }, { -7911, 10, -4 }, { -16396, 10, -4 }, { -258, 10, -2 }, { -21565, 10, -4 }, { 20017, 10, -4 }, { 39885, 10, -4 }, { -42711, 10, -4 }, { -4989, 10, -4 }, { -18964, 10, -4 }, { -28849, 10, -4 }, { 44114, 10, -4 }, { 43452, 10, -4 }, { 44075, 10, -4 }, { 2929, 10, -3 }, { -53651, 10, -4 }, { -39299, 10, -4 }, { -39282, 10, -4 } }, y { { -15647, 10, -4 }, { 24013, 10, -4 }, { -827, 10, -4 }, { -23177, 10, -4 }, { 8211, 10, -4 }, { -4943, 10, -4 }, { 10683, 10, -4 }, { 46, 10, -3 }, { 18424, 10, -4 }, { -8165, 10, -4 }, { 2088, 10, -4 }, { 15371, 10, -4 }, { -13641, 10, -4 }, { 1782, 10, -4 }, { -14632, 10, -4 }, { 28897, 10, -4 }, { -18701, 10, -4 }, { 23438, 10, -4 }, { -2697, 10, -4 }, { 12089, 10, -4 }, { -3411, 10, -4 }, { 2489, 10, -3 }, { -15102, 10, -4 }, { -19687, 10, -4 }, { -19687, 10, -4 } }, z { { 26, 10, -4 }, { 49, 10, -4 }, { -19, 10, -4 }, { 39, 10, -4 }, { 15, 10, -4 }, { 13, 10, -4 }, { 13, 10, -4 }, { -14, 10, -4 }, { 7, 10, -4 }, { 1, 10, -4 }, { -1, 10, -3 }, { -5, 10, -4 }, { 17, 10, -4 }, { -11, 10, -3 }, { -22, 10, -4 }, { 7, 10, -4 }, { 1, 10, -4 }, { -12, 10, -4 }, { 8949, 10, -4 }, { -579, 10, -4 }, { -88, 10, -2 }, { 291, 10, -4 }, { -32, 10, -4 }, { 9075, 10, -4 }, { -9114, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E86A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 543222, 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 { 25398, 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 18408880711607228413", "10967382 1 18338516455569687654", "11471102 20 18410289224609226701", "11769659 78 18337668620604444667", "11806522 49 18408885148192062822", "12032990 46 18410296925775764587", "12932764 1 17417797440078277993", "13140716 1 18122900099744432034", "13221675 6 18412545418127060910", "13380535 76 18335702788493250362", "14144814 61 18411699846456348760", "14251717 144 18411416258667218119", "14252887 29 17918005983011606710", "14325111 11 18338517434848812768", "14576447 43 18199737219389415311", "15196674 1 18410575046076964518", "15442244 35 18267868267903195649", "15536298 74 18271243829146877782", "16945 1 18410856576978044228", "17990270 104 18337671919155041914", "200 152 18201992240596838181", "20201158 50 18407761443002933067", "20559304 39 18410575089290530992", "20645477 70 18410568509770126311", "21267235 1 18339370750757081279", "21501502 16 18338240340691219361", "21501925 9 18410002234820693978", "221490 88 18336272309514668835", "2334 1 17762338415478399178", "23402539 116 18409157831444584751", "23402655 69 18411412887318221197", "23463225 33 18411138026195455205", "23552423 10 18335141981364467277", "23559900 14 17907851809189748234", "2748010 2 18195522593598133964", "2871803 45 18335415777282602607", "5104073 3 18339642239480765753", "53812653 166 18343295981656466272", "581208 293 18339919428217387529", "7364860 26 18342175604924767152", "8809292 202 18115311197311872555", "9709674 26 18409172116558922395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28522, 10, -2 }, { 645, 10, -2 }, { 22, 10, -1 }, { 59, 10, -2 }, { 252, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -203, 10, -2 }, { 1, 10, -2 }, { -62, 10, -2 }, { 0, 10, 0 }, { 1, 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 "2012.01.18" }, value fval { 616884, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 157, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 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 { "19", "1 -0.23", "10 -0.15", "11 0.08", "12 -0.15", "13 0.71", "14 0.14", "15 0.28", "16 0.15", "17 0.15", "18 0.15", "2 -0.53", "22 0.45", "3 -0.36", "4 -0.57", "5 0.03", "6 0.08", "7 0.05", "8 -0.12", "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 { 1, 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 2 donor", "1 3 acceptor", "1 4 acceptor", "6 1 5 6 7 8 13 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 15, 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 3 } } }