PC-Compounds ::= { { id { id cid 10399795 }, 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 }, element { f, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 14, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 15, 15, 15, 9, 16, 12, 17, 14, 24, 25, 8, 9, 11, 14, 18, 19, 13, 12, 13, 15, 12, 20, 21, 22, 23, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 31 }, conformers { { x { { -34313, 10, -4 }, { -29625, 10, -4 }, { -33173, 10, -4 }, { 19376, 10, -4 }, { -17401, 10, -4 }, { 49697, 10, -4 }, { 1459, 10, -3 }, { 29108, 10, -4 }, { 10356, 10, -4 }, { -12613, 10, -4 }, { 522, 10, -3 }, { -8381, 10, -4 }, { -3245, 10, -4 }, { 35578, 10, -4 }, { -27133, 10, -4 }, { 22851, 10, -4 }, { -20891, 10, -4 }, { 30281, 10, -4 }, { 34536, 10, -4 }, { 8452, 10, -4 }, { -6402, 10, -4 }, { 30427, 10, -4 }, { 34678, 10, -4 }, { 54598, 10, -4 }, { 50662, 10, -4 }, { 24512, 10, -4 }, { 32061, 10, -4 }, { 14908, 10, -4 }, { -20595, 10, -4 }, { -31022, 10, -4 }, { -13997, 10, -4 } }, y { { -4369, 10, -4 }, { -18502, 10, -4 }, { 2349, 10, -4 }, { -20178, 10, -4 }, { 19521, 10, -4 }, { 13762, 10, -4 }, { 2226, 10, -4 }, { 5136, 10, -4 }, { -10312, 10, -4 }, { -2882, 10, -4 }, { 1221, 10, -3 }, { 9656, 10, -4 }, { -12866, 10, -4 }, { 107, 10, -2 }, { -5797, 10, -4 }, { -28832, 10, -4 }, { 28176, 10, -4 }, { 1239, 10, -3 }, { -3763, 10, -4 }, { 22013, 10, -4 }, { -22681, 10, -4 }, { 19819, 10, -4 }, { 3473, 10, -4 }, { 5356, 10, -4 }, { 20459, 10, -4 }, { -23302, 10, -4 }, { -34094, 10, -4 }, { -36211, 10, -4 }, { 23082, 10, -4 }, { 31911, 10, -4 }, { 36671, 10, -4 } }, z { { -9571, 10, -4 }, { 6276, 10, -4 }, { 1108, 10, -3 }, { 3596, 10, -4 }, { -7028, 10, -4 }, { 5366, 10, -4 }, { -345, 10, -3 }, { -5371, 10, -4 }, { 959, 10, -4 }, { 34, 10, -4 }, { -6116, 10, -4 }, { -4374, 10, -4 }, { 2702, 10, -4 }, { 7398, 10, -4 }, { 1941, 10, -4 }, { -7195, 10, -4 }, { 3755, 10, -4 }, { -1354, 10, -3 }, { -8743, 10, -4 }, { -9541, 10, -4 }, { 6148, 10, -4 }, { 10629, 10, -4 }, { 15587, 10, -4 }, { 2325, 10, -4 }, { -2261, 10, -4 }, { -16496, 10, -4 }, { -4543, 10, -4 }, { -8685, 10, -4 }, { 13441, 10, -4 }, { 2034, 10, -4 }, { 3919, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009EB03300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 520785, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25372, 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 18338515223167495724", "11132069 177 18334857268203825084", "11680986 33 18193556675339647684", "12382932 28 18335706086854034491", "13140716 1 18047479112147551192", "13214271 11 18336824307375188991", "13380535 21 18265342707148616828", "13380535 76 18335136540005172994", "14178342 30 18334297526602017064", "14223421 5 18411422778205825962", "14614273 12 18114733863423273781", "14648413 74 18124312697197531526", "15042514 8 18048033262372859562", "15209294 21 18201447960191467849", "15219456 202 18338796706886907430", "15536298 74 18340207388863799054", "16945 1 18335993046340321829", "17804303 29 17977394832291457926", "193761 8 18264772056097027814", "20510252 161 18341613754467338008", "20525323 117 18409161095698870285", "21069387 34 12829487077527990208", "21501502 16 18265895761323067940", "21524375 3 18270114742659216186", "22182313 1 18187646834557594165", "22344851 341 18116711816216812738", "2334 1 18262802860831222836", "23366157 5 17968945163469514678", "23388829 49 18335700597727555173", "23402539 116 18265321975256868774", "23558518 356 18188216394365437465", "23559900 14 18409726223707054548", "2748010 2 18189618237278385622", "34934 24 18410004460104435095", "43471831 8 18333726923370159490", "5104073 3 18264215712383843121", "7364860 26 18270681957394005550", "74978 22 18052259488115322134", "81228 2 18114473266535750569" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31131, 10, -2 }, { 638, 10, -2 }, { 274, 10, -2 }, { 88, 10, -2 }, { 29, 10, -1 }, { 37, 10, -2 }, { 1, 10, -2 }, { -151, 10, -2 }, { -116, 10, -2 }, { 39, 10, -2 }, { 3, 10, -2 }, { -8, 10, -2 }, { -4, 10, -2 }, { 62, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 643786, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1812, 10, -1 } } } } }, 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, 14, 2, 10, 12, 5, 8, 11, 7, 4, 3, 9, 13, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "21", "1 -0.34", "10 -0.14", "11 -0.15", "12 0.08", "13 -0.15", "14 0.27", "15 1.16", "16 0.28", "17 0.28", "2 -0.34", "20 0.15", "21 0.15", "24 0.36", "25 0.36", "3 -0.34", "4 -0.36", "5 -0.36", "6 -0.99", "7 -0.14", "8 0.14", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 7 9 10 11 12 13 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 1 } } }