PC-Compounds ::= { { id { id cid 68908281 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 16, 17, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 16, 8, 9, 12, 9, 18, 15, 18, 15, 32, 33, 17, 22, 20, 37, 38, 13, 14, 23, 10, 11, 15, 12, 16, 24, 25, 26, 27, 28, 29, 30, 17, 19, 31, 20, 34, 21, 22, 35, 36 }, order { double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -10185, 10, -4 }, { 18216, 10, -4 }, { 384, 10, -2 }, { 34496, 10, -4 }, { 12834, 10, -4 }, { -21718, 10, -4 }, { -58146, 10, -4 }, { 23946, 10, -4 }, { 25133, 10, -4 }, { 16041, 10, -4 }, { 3254, 10, -4 }, { 4898, 10, -4 }, { 18413, 10, -4 }, { 21942, 10, -4 }, { 21214, 10, -4 }, { -9414, 10, -4 }, { -22438, 10, -4 }, { 42161, 10, -4 }, { -34176, 10, -4 }, { -45931, 10, -4 }, { -45594, 10, -4 }, { -33345, 10, -4 }, { 34744, 10, -4 }, { -2252, 10, -4 }, { 23529, 10, -4 }, { 19867, 10, -4 }, { 7693, 10, -4 }, { 25909, 10, -4 }, { 27152, 10, -4 }, { 11356, 10, -4 }, { 52757, 10, -4 }, { 2852, 10, -4 }, { 16972, 10, -4 }, { -34266, 10, -4 }, { -54571, 10, -4 }, { -3254, 10, -3 }, { -66685, 10, -4 }, { -58383, 10, -4 } }, y { { -21463, 10, -4 }, { 13323, 10, -4 }, { 777, 10, -4 }, { -2319, 10, -3 }, { -32909, 10, -4 }, { 5706, 10, -4 }, { -3776, 10, -4 }, { 2659, 10, -3 }, { 1691, 10, -4 }, { -8813, 10, -4 }, { -3151, 10, -4 }, { 10496, 10, -4 }, { 35492, 10, -4 }, { 33133, 10, -4 }, { -21607, 10, -4 }, { -9798, 10, -4 }, { -3368, 10, -4 }, { -12052, 10, -4 }, { -6842, 10, -4 }, { -599, 10, -4 }, { 8793, 10, -4 }, { 11567, 10, -4 }, { 25591, 10, -4 }, { 18398, 10, -4 }, { 45175, 10, -4 }, { 30819, 10, -4 }, { 37389, 10, -4 }, { 26766, 10, -4 }, { 42756, 10, -4 }, { 34962, 10, -4 }, { -13661, 10, -4 }, { -32084, 10, -4 }, { -42013, 10, -4 }, { -14158, 10, -4 }, { 13853, 10, -4 }, { 18816, 10, -4 }, { 776, 10, -4 }, { -10608, 10, -4 } }, z { { 8056, 10, -4 }, { 1935, 10, -4 }, { -2149, 10, -4 }, { -3909, 10, -4 }, { -1785, 10, -4 }, { -10273, 10, -4 }, { 8469, 10, -4 }, { 2381, 10, -4 }, { -172, 10, -4 }, { 107, 10, -4 }, { 2475, 10, -4 }, { 3558, 10, -4 }, { -8774, 10, -4 }, { 16073, 10, -4 }, { -1866, 10, -4 }, { 3641, 10, -4 }, { -278, 10, -4 }, { -3923, 10, -4 }, { 6214, 10, -4 }, { 2189, 10, -4 }, { -8058, 10, -4 }, { -13912, 10, -4 }, { 753, 10, -4 }, { 5445, 10, -4 }, { -887, 10, -3 }, { -18578, 10, -4 }, { -7547, 10, -4 }, { 24059, 10, -4 }, { 16541, 10, -4 }, { 18218, 10, -4 }, { -5586, 10, -4 }, { -617, 10, -4 }, { -3295, 10, -4 }, { 14234, 10, -4 }, { -11448, 10, -4 }, { -21945, 10, -4 }, { 5528, 10, -4 }, { 15922, 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 "041B74F900000002" }, { 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 { 651773, 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 { 61173, 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 { "10165383 225 17691712376731990824", "10366900 7 17749114370335920323", "10411042 1 18051417271168580770", "10498660 4 17023458638981003045", "10608611 8 18334573589951148045", "11471102 20 18411699867978904742", "116883 192 17550103658829735102", "12035758 1 18337094749055728856", "12173636 292 17186440686243646372", "12236239 1 17275105007760097931", "12403259 226 18261388902031771695", "12403259 415 18114177536915973661", "12730499 353 18338243777092278811", "12788726 201 18048595920358097786", "13134695 92 18060410296898843624", "13140716 1 18267296724057890418", "13402501 40 18260547805458701045", "14508225 48 18196100941584233846", "14866123 147 16898773783614757946", "15081414 286 18342463599708968038", "1813 80 17773891800153160366", "18186145 218 18409724071696298105", "18785283 64 18262801886063875364", "200 152 18059853922608787819", "20645477 70 18270684164553878983", "21033648 29 18040987450117470853", "21267235 1 18269003003033143374", "21478907 32 17763183540610104338", "21792961 116 18042707039243548278", "22122407 14 17916045524738145345", "221357 26 18337947879794970269", "221490 88 18336834181473561835", "22149856 69 18192726738368472899", "22289505 5 18265043648359492829", "2255824 54 18343020012432144534", "23175994 123 18340493244390666591", "23557571 272 17530683191655143813", "23558518 356 17903627833059939866", "23559900 14 18335699472520151797", "238 59 18047715348486986767", "2748010 2 18193280925665001914", "283562 15 18124042222328664634", "3060560 45 18343299258584884830", "3323516 105 18334858281890245775", "350125 39 18194127540733406506", "3886686 26 16460484260466574010", "474 4 18341326811691057545", "495365 180 18271518814079909912", "5104073 3 18337674234522476835", "5281201 14 18407760326728284629", "5895379 119 15481572835326931857", "6049 1 18187641384560976813", "6287921 2 18188776183518679317", "6443956 14 18341335500773777044", "7364860 26 18341611546790512848", "7471813 234 17704064075620520112", "7495541 125 18260271845325740171", "7808743 9 17399517217733617180", "81228 2 17907869396958824152", "84936 182 17916021446175615240", "9709674 26 18335139847130036443", "9971528 1 18059570270194174640", "9981440 41 17695609037456272992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41699, 10, -2 }, { 898, 10, -2 }, { 353, 10, -2 }, { 103, 10, -2 }, { 1068, 10, -2 }, { 157, 10, -2 }, { -3, 10, -2 }, { -32, 10, -2 }, { 29, 10, -2 }, { -471, 10, -2 }, { -18, 10, -2 }, { 38, 10, -2 }, { 6, 10, -1 }, { 135, 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 { 915618, 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 { 2226, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 28, 31, 61, 25, 50, 64, 13, 51, 54, 62, 58, 52, 34, 55, 16, 36, 15, 7, 33, 14, 35, 9, 44, 63, 10, 3, 29, 12, 18, 24, 11, 4, 65, 32, 17, 59, 8, 41, 30, 1, 5, 27, 39, 45, 53, 23, 26, 38, 6, 40, 37, 49, 48, 47, 46, 22, 57, 20, 42, 56, 60, 43, 19, 21 } } } } }, 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 { "28", "1 -0.57", "11 -0.09", "12 -0.3", "15 0.41", "16 0.57", "17 0.4", "18 0.47", "19 -0.15", "2 0.05", "20 0.1", "21 -0.15", "22 0.16", "24 0.15", "3 -0.57", "31 0.15", "32 0.4", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "4 -0.62", "5 -0.9", "6 -0.62", "7 -0.9", "8 0.26", "9 0.11" } }, { 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 { 3, 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 { "12", "1 1 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 2 3 9 cation", "3 3 4 18 cation", "3 8 13 14 hydrophobe", "5 2 9 10 11 12 rings", "6 3 4 9 10 15 18 rings", "6 6 17 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 8 } } }