PC-Compounds ::= { { id { id cid 69705159 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { f, o, n, n, n, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23 }, aid2 { 24, 15, 8, 9, 32, 10, 17, 15, 18, 38, 7, 8, 25, 26, 10, 11, 27, 28, 11, 29, 30, 12, 31, 13, 14, 15, 33, 34, 16, 35, 17, 36, 37, 19, 20, 21, 22, 23, 39, 24, 40, 41, 42, 43, 24, 44 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 62123, 10, -4 }, { -429, 10, -4 }, { -11017, 10, -4 }, { -41762, 10, -4 }, { 11244, 10, -4 }, { -25112, 10, -4 }, { -22454, 10, -4 }, { -14098, 10, -4 }, { -5837, 10, -4 }, { -3, 10, 0 }, { -13459, 10, -4 }, { -25077, 10, -4 }, { -12036, 10, -4 }, { -32717, 10, -4 }, { 142, 10, -4 }, { -44874, 10, -4 }, { -48911, 10, -4 }, { 24278, 10, -4 }, { 34431, 10, -4 }, { 2691, 10, -3 }, { 47214, 10, -4 }, { 31903, 10, -4 }, { 39693, 10, -4 }, { 49845, 10, -4 }, { -26017, 10, -4 }, { -34748, 10, -4 }, { -17522, 10, -4 }, { -5071, 10, -4 }, { 4665, 10, -4 }, { -6099, 10, -4 }, { -1137, 10, -3 }, { -4096, 10, -4 }, { -11429, 10, -4 }, { -11386, 10, -4 }, { -29329, 10, -4 }, { -50993, 10, -4 }, { -58312, 10, -4 }, { 9931, 10, -4 }, { 19644, 10, -4 }, { 55244, 10, -4 }, { 24205, 10, -4 }, { 28765, 10, -4 }, { 40904, 10, -4 }, { 41761, 10, -4 } }, y { { 3063, 10, -4 }, { 18558, 10, -4 }, { -37778, 10, -4 }, { 1141, 10, -4 }, { 6333, 10, -4 }, { -22349, 10, -4 }, { -11701, 10, -4 }, { -33008, 10, -4 }, { -26909, 10, -4 }, { 1031, 10, -4 }, { -14, 10, -1 }, { 11778, 10, -4 }, { 11303, 10, -4 }, { 2339, 10, -3 }, { 12622, 10, -4 }, { 23889, 10, -4 }, { 12599, 10, -4 }, { 5413, 10, -4 }, { -1267, 10, -4 }, { 11299, 10, -4 }, { -2063, 10, -4 }, { -7663, 10, -4 }, { 105, 10, -2 }, { 3819, 10, -4 }, { -17819, 10, -4 }, { -27101, 10, -4 }, { -41414, 10, -4 }, { -29003, 10, -4 }, { -24979, 10, -4 }, { -3024, 10, -3 }, { -6382, 10, -4 }, { -45246, 10, -4 }, { 2122, 10, -4 }, { 19505, 10, -4 }, { 32132, 10, -4 }, { 32834, 10, -4 }, { 12476, 10, -4 }, { 191, 10, -3 }, { 16636, 10, -4 }, { -7224, 10, -4 }, { -15405, 10, -4 }, { -176, 10, -4 }, { -12495, 10, -4 }, { 15073, 10, -4 } }, z { { 12371, 10, -4 }, { 6884, 10, -4 }, { 4883, 10, -4 }, { 815, 10, -3 }, { -9416, 10, -4 }, { -8056, 10, -4 }, { 2355, 10, -4 }, { -8576, 10, -4 }, { 13234, 10, -4 }, { 1485, 10, -4 }, { 12108, 10, -4 }, { -5742, 10, -4 }, { -12953, 10, -4 }, { -6154, 10, -4 }, { -3839, 10, -4 }, { 576, 10, -4 }, { 7521, 10, -4 }, { -398, 10, -3 }, { -10827, 10, -4 }, { 839, 10, -3 }, { -5304, 10, -4 }, { -24094, 10, -4 }, { 13915, 10, -4 }, { 7067, 10, -4 }, { -18001, 10, -4 }, { -58, 10, -2 }, { -14711, 10, -4 }, { -13368, 10, -4 }, { 10727, 10, -4 }, { 23666, 10, -4 }, { 19574, 10, -4 }, { 4394, 10, -4 }, { -18915, 10, -4 }, { -20226, 10, -4 }, { -11646, 10, -4 }, { 399, 10, -4 }, { 12937, 10, -4 }, { -1847, 10, -3 }, { 14338, 10, -4 }, { -10497, 10, -4 }, { -23229, 10, -4 }, { -31443, 10, -4 }, { -28053, 10, -4 }, { 23547, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04279DC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 615368, 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 { 40596, 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 17632866308845605104", "11045977 3 18131347527622503720", "11112241 14 17561071523260238856", "11370993 70 17704076221967491614", "11720765 8 16763920337101332839", "12236239 1 16732708233317615684", "12293681 4 18131633378717514280", "12422481 6 17533490140928158392", "12592029 89 17969234351917176657", "12596602 18 13686004424290540392", "12616971 3 17168141256967377756", "12633257 1 18409444817086154944", "12788726 201 18047200923132266007", "13004483 165 17767677626921896471", "13544592 145 18200324225311768878", "13583140 156 16773512286560519232", "13726171 33 17755624660146416852", "14251757 17 18131358466265695307", "14866123 147 18336825385723801547", "15042514 8 18190467250004249203", "15375358 24 18202563964857442732", "16752209 62 18259983803307006659", "17980427 23 17604428626383818212", "20554085 129 18124853713027811889", "20600515 1 18411143536623451564", "21033648 29 18342462491375998809", "23559900 14 18342748382106013236", "23728640 28 18334860562549619779", "3298306 158 18190745237087161719", "338550 245 18040719113355937258", "3411729 13 17900263005730886009", "4015057 19 17845638361012673616", "508706 21 18341900731102060790", "5265222 85 18263099811398183710", "5309563 4 16895969530774115962", "5364581 5 18052523655092203904", "5385378 56 18121506752662333129", "5924683 9 18129090289894827831", "59755656 215 18335988584903120199", "602551 16 18335982047477650828", "7226269 152 18342735191829352760", "81228 2 18047465910019359293", "9709674 26 18270963573692920548", "9862522 239 17968646117486125989", "9953998 17 18335125519899729408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46582, 10, -2 }, { 1054, 10, -2 }, { 327, 10, -2 }, { 152, 10, -2 }, { 922, 10, -2 }, { 33, 10, -1 }, { 34, 10, -2 }, { -512, 10, -2 }, { -212, 10, -2 }, { -389, 10, -2 }, { -15, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 84, 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 { 999455, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2573, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 31, 51, 53, 8, 20, 10, 19, 21, 49, 18, 56, 44, 2, 30, 42, 28, 48, 17, 32, 24, 45, 29, 14, 52, 9, 3, 38, 47, 13, 23, 55, 39, 11, 36, 22, 54, 7, 50, 35, 41, 33, 27, 37, 25, 46, 15, 40, 16, 26, 6, 4, 43, 34, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.19", "10 0.34", "11 -0.29", "12 -0.14", "13 0.2", "14 -0.15", "15 0.57", "16 -0.15", "17 0.16", "18 0.12", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 0.19", "3 -0.9", "31 0.15", "32 0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.62", "40 0.15", "44 0.15", "5 -0.55", "6 0.14", "7 -0.17", "8 0.27", "9 0.41" } }, { 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 { 58, 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 { "8", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 18 19 20 21 23 24 rings", "6 3 6 7 8 9 11 rings", "6 4 10 12 14 16 17 rings" } } }, count { heavy-atom 24, 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 5 } } }