PC-Compounds ::= { { id { id cid 54704746 }, 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, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 10, 32, 11, 15, 7, 11, 14, 15, 18, 31, 18, 23, 8, 12, 10, 13, 10, 11, 15, 16, 24, 17, 25, 26, 27, 28, 17, 29, 30, 19, 20, 21, 22, 33, 34, 35, 36, 23, 37, 38 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 4428, 10, -4 }, { 7722, 10, -4 }, { -12315, 10, -4 }, { 26835, 10, -4 }, { -172, 10, -2 }, { -37879, 10, -4 }, { 32993, 10, -4 }, { 25245, 10, -4 }, { 5223, 10, -4 }, { 10938, 10, -4 }, { 13321, 10, -4 }, { 46647, 10, -4 }, { 3134, 10, -3 }, { 34964, 10, -4 }, { -9089, 10, -4 }, { 52528, 10, -4 }, { 44874, 10, -4 }, { -31346, 10, -4 }, { -37637, 10, -4 }, { -51528, 10, -4 }, { -3009, 10, -3 }, { -58602, 10, -4 }, { -51373, 10, -4 }, { 53052, 10, -4 }, { 25844, 10, -4 }, { 43054, 10, -4 }, { 38987, 10, -4 }, { 29056, 10, -4 }, { 6308, 10, -3 }, { 4941, 10, -3 }, { -12551, 10, -4 }, { 6647, 10, -4 }, { -56987, 10, -4 }, { -36819, 10, -4 }, { -2428, 10, -3 }, { -23402, 10, -4 }, { -69432, 10, -4 }, { -56417, 10, -4 } }, y { { -16982, 10, -4 }, { 27879, 10, -4 }, { 17034, 10, -4 }, { 14754, 10, -4 }, { -485, 10, -4 }, { 7614, 10, -4 }, { 2162, 10, -4 }, { -8215, 10, -4 }, { 591, 10, -3 }, { -5997, 10, -4 }, { 17129, 10, -4 }, { -114, 10, -4 }, { -20619, 10, -4 }, { 25506, 10, -4 }, { 821, 10, -3 }, { -12461, 10, -4 }, { -2272, 10, -3 }, { -114, 10, -3 }, { -10631, 10, -4 }, { -11175, 10, -4 }, { -20109, 10, -4 }, { -2335, 10, -4 }, { 6786, 10, -4 }, { 7602, 10, -4 }, { -28927, 10, -4 }, { 28006, 10, -4 }, { 22335, 10, -4 }, { 34561, 10, -4 }, { -14026, 10, -4 }, { -32339, 10, -4 }, { -7113, 10, -4 }, { -2473, 10, -3 }, { -18412, 10, -4 }, { -26863, 10, -4 }, { -14675, 10, -4 }, { -26375, 10, -4 }, { -2574, 10, -4 }, { 13897, 10, -4 } }, z { { -11156, 10, -4 }, { 4738, 10, -4 }, { -14045, 10, -4 }, { 4987, 10, -4 }, { 916, 10, -4 }, { -73, 10, -2 }, { 2217, 10, -4 }, { -3195, 10, -4 }, { -3346, 10, -4 }, { -5931, 10, -4 }, { 2467, 10, -4 }, { 478, 10, -3 }, { -591, 10, -3 }, { 1065, 10, -3 }, { -618, 10, -3 }, { 2031, 10, -4 }, { -3314, 10, -4 }, { 666, 10, -4 }, { 856, 10, -3 }, { 8259, 10, -4 }, { 1725, 10, -3 }, { 188, 10, -4 }, { -7332, 10, -4 }, { 8958, 10, -4 }, { -10257, 10, -4 }, { 3715, 10, -4 }, { 20323, 10, -4 }, { 12296, 10, -4 }, { 4069, 10, -4 }, { -5509, 10, -4 }, { 706, 10, -3 }, { -5721, 10, -4 }, { 14249, 10, -4 }, { 22652, 10, -4 }, { 24775, 10, -4 }, { 11256, 10, -4 }, { -206, 10, -4 }, { -1379, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BA6A00000002" }, { 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 { 779333, 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 { 40626, 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 { "10 15 18337660997992101584", "11045977 3 18407477764776714131", "11370993 144 18411986858226438625", "11545043 162 17894636972092394979", "11796584 16 17748827397263318986", "12236239 1 16702297957964527829", "12596602 18 16271917246606647771", "12616971 3 17561079220332185149", "13140716 1 18128519652661810744", "13402501 40 18334577919136264371", "13533116 47 18273214222666451689", "13544592 145 18260266343857398627", "13544653 18 18411705374295549485", "13685833 64 18261399953415485331", "14341114 176 18410016563206308737", "14386348 63 18333453135973347875", "14790565 3 17473265852328653340", "14866123 147 17763186834601665769", "15475509 35 17604413129893849514", "15475509 84 17703236109042295712", "15788980 27 18409728465305618559", "15880784 105 18202282545963401947", "17349148 13 17418379099294434135", "17844677 252 18343024380677940401", "1813 80 16732698385094399157", "18222031 100 17988929929422564846", "18785283 64 18338230596165182008", "19141452 34 18410295839487012639", "200 152 17989201521758459965", "20028762 73 17917705825117881871", "20374829 77 18040153998459228971", "20645477 70 18342453742337076278", "21033648 29 18269818883394179561", "21033650 10 16660926547831154933", "21065198 57 18409731802690165441", "21065201 7 17748823029840247673", "21267235 1 18272090436564214950", "21279426 13 18117836599616956487", "21682296 61 17915185624371140086", "2215653 11 18335133181561981999", "22182313 1 18264747935988669748", "23557571 272 17894906304563921085", "23559900 14 18113621191857089732", "239999 70 18187081780497556496", "26918003 58 18412263934992854443", "3004659 81 17894916200759238734", "3421961 26 18413387635897722464", "345986 75 17560234709355177058", "4015057 19 18269542983859791425", "465052 167 18342741797636545438", "5104073 3 18342173315295755488", "5283173 99 18115866309087252149", "59755656 215 17822284653272693211", "602551 16 17385441041982151082", "636775 8 18195819479841825486", "7495541 125 18407760331081027156", "8863177 126 18261965149162458259", "9709674 26 18189620613086604523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44078, 10, -2 }, { 1242, 10, -2 }, { 251, 10, -2 }, { 11, 10, -1 }, { 818, 10, -2 }, { 61, 10, -2 }, { -13, 10, -2 }, { -42, 10, -1 }, { -152, 10, -2 }, { -238, 10, -2 }, { -41, 10, -2 }, { 55, 10, -2 }, { -11, 10, -2 }, { 211, 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 { 965781, 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 { 2366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 24, 21, 19, 14, 20, 23, 1, 25, 6, 11, 22, 16, 7, 26, 10, 13, 12, 8, 3, 4, 5, 18, 17, 9, 15 } } } } }, 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 { "32", "1 -0.53", "10 0.05", "11 0.62", "12 -0.15", "13 -0.15", "14 0.3", "15 0.62", "16 -0.15", "17 -0.15", "18 0.43", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.14", "22 -0.15", "23 0.16", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.45", "33 0.15", "37 0.15", "38 0.15", "4 -0.48", "5 -0.55", "6 -0.62", "7 0.12", "8 0.03", "9 0.03" } }, { 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 4 7 8 9 10 11 rings", "6 6 18 19 20 22 23 rings", "6 7 8 12 13 16 17 rings" } } }, count { heavy-atom 23, 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 11 } } }