PC-Compounds ::= { { id { id cid 273730 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 23, 28, 22, 29, 26, 30, 27, 31, 25, 32, 24, 33, 11, 12, 34, 35, 10, 14, 36, 37, 13, 15, 38, 39, 11, 16, 17, 13, 18, 20, 15, 19, 21, 22, 40, 23, 41, 26, 42, 25, 44, 27, 43, 24, 45, 23, 25, 27, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 22458, 10, -4 }, { 4239, 10, -3 }, { -42286, 10, -4 }, { -49062, 10, -4 }, { 25894, 10, -4 }, { -83, 10, -3 }, { -4382, 10, -4 }, { 17725, 10, -4 }, { -11936, 10, -4 }, { 18396, 10, -4 }, { 8286, 10, -4 }, { -16149, 10, -4 }, { -19597, 10, -4 }, { 12174, 10, -4 }, { -1388, 10, -4 }, { 29794, 10, -4 }, { 9943, 10, -4 }, { -24003, 10, -4 }, { 21149, 10, -4 }, { -30762, 10, -4 }, { -5476, 10, -4 }, { 31219, 10, -4 }, { 21272, 10, -4 }, { 3551, 10, -4 }, { 16892, 10, -4 }, { -34981, 10, -4 }, { -38363, 10, -4 }, { 17245, 10, -4 }, { 53491, 10, -4 }, { -38266, 10, -4 }, { -61666, 10, -4 }, { 32595, 10, -4 }, { -5325, 10, -4 }, { -7128, 10, -4 }, { -2628, 10, -4 }, { 27891, 10, -4 }, { 12475, 10, -4 }, { -7792, 10, -4 }, { -19103, 10, -4 }, { 37727, 10, -4 }, { 2276, 10, -4 }, { -21538, 10, -4 }, { -33604, 10, -4 }, { 31666, 10, -4 }, { -15891, 10, -4 }, { 6473, 10, -4 }, { 22356, 10, -4 }, { 18969, 10, -4 }, { 57032, 10, -4 }, { 50768, 10, -4 }, { 61571, 10, -4 }, { -45066, 10, -4 }, { -3886, 10, -3 }, { -28085, 10, -4 }, { -69181, 10, -4 }, { -64544, 10, -4 }, { -61291, 10, -4 }, { 25401, 10, -4 }, { 38472, 10, -4 }, { 39376, 10, -4 }, { -13888, 10, -4 }, { -8453, 10, -4 }, { 2764, 10, -4 } }, y { { -43531, 10, -4 }, { -24186, 10, -4 }, { -25183, 10, -4 }, { 1758, 10, -4 }, { 41029, 10, -4 }, { 48636, 10, -4 }, { -16644, 10, -4 }, { 4833, 10, -4 }, { 1325, 10, -3 }, { -8236, 10, -4 }, { -18053, 10, -4 }, { -11124, 10, -4 }, { 2545, 10, -4 }, { 16389, 10, -4 }, { 20238, 10, -4 }, { -10594, 10, -4 }, { -29864, 10, -4 }, { -20247, 10, -4 }, { 23609, 10, -4 }, { 6591, 10, -4 }, { 31169, 10, -4 }, { -22326, 10, -4 }, { -3198, 10, -3 }, { 38146, 10, -4 }, { 34357, 10, -4 }, { -16032, 10, -4 }, { -2583, 10, -4 }, { -43541, 10, -4 }, { -30567, 10, -4 }, { -27855, 10, -4 }, { 2136, 10, -4 }, { 52128, 10, -4 }, { 4573, 10, -3 }, { -26564, 10, -4 }, { -10999, 10, -4 }, { 7461, 10, -4 }, { 3676, 10, -4 }, { 9427, 10, -4 }, { 20794, 10, -4 }, { -3153, 10, -4 }, { -37584, 10, -4 }, { -30848, 10, -4 }, { 17095, 10, -4 }, { 20814, 10, -4 }, { 34332, 10, -4 }, { -41592, 10, -4 }, { -36068, 10, -4 }, { -53423, 10, -4 }, { -2462, 10, -3 }, { -40629, 10, -4 }, { -31379, 10, -4 }, { -35321, 10, -4 }, { -18772, 10, -4 }, { -3187, 10, -3 }, { 5739, 10, -4 }, { -7873, 10, -4 }, { 9008, 10, -4 }, { 59805, 10, -4 }, { 48871, 10, -4 }, { 56419, 10, -4 }, { 38916, 10, -4 }, { 55098, 10, -4 }, { 41368, 10, -4 } }, z { { 9845, 10, -4 }, { 10745, 10, -4 }, { 8738, 10, -4 }, { 9269, 10, -4 }, { 11927, 10, -4 }, { 11467, 10, -4 }, { -20795, 10, -4 }, { -19776, 10, -4 }, { -20257, 10, -4 }, { -12169, 10, -4 }, { -12632, 10, -4 }, { -13041, 10, -4 }, { -12787, 10, -4 }, { -11729, 10, -4 }, { -11952, 10, -4 }, { -4202, 10, -4 }, { -5101, 10, -4 }, { -5688, 10, -4 }, { -3587, 10, -4 }, { -5176, 10, -4 }, { -403, 10, -3 }, { 3184, 10, -4 }, { 2735, 10, -4 }, { 3972, 10, -4 }, { 4194, 10, -4 }, { 1791, 10, -4 }, { 2052, 10, -4 }, { 23124, 10, -4 }, { 4457, 10, -4 }, { 22162, 10, -4 }, { 2595, 10, -4 }, { 5974, 10, -4 }, { 2469, 10, -3 }, { -24686, 10, -4 }, { -29984, 10, -4 }, { -2307, 10, -3 }, { -29286, 10, -4 }, { -29616, 10, -4 }, { -23835, 10, -4 }, { -378, 10, -3 }, { -5399, 10, -4 }, { -5839, 10, -4 }, { -4913, 10, -4 }, { -334, 10, -3 }, { -4144, 10, -4 }, { 23013, 10, -4 }, { 29274, 10, -4 }, { 27473, 10, -4 }, { -4023, 10, -4 }, { 1118, 10, -4 }, { 11778, 10, -4 }, { 26353, 10, -4 }, { 28242, 10, -4 }, { 22387, 10, -4 }, { 9672, 10, -4 }, { -773, 10, -4 }, { -5917, 10, -4 }, { 2954, 10, -4 }, { -2667, 10, -4 }, { 13401, 10, -4 }, { 24416, 10, -4 }, { 2938, 10, -3 }, { 30636, 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 "00042D4200000006" }, { 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 { 165029, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45689, 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 { "10074138 170 17617077124164836744", "1100329 8 18268707393614207604", "11456790 92 18117574946711051713", "12160290 23 17690560784303897279", "12633257 1 18336561417128409699", "12788726 201 17977677415491225783", "13140716 1 18338515360363570719", "13583140 156 18125736810196261565", "14020679 6 17764877188170579028", "14705955 166 17770206159624682360", "14866123 147 17617927472208686920", "14955137 171 18341339920343020190", "15420108 30 17916297406292504887", "15475509 84 18266468602834585413", "15927050 60 17980764058537292446", "17974551 9 18261127274568447195", "18603816 31 14724284399360166225", "19319366 153 18262531393618819110", "21304303 94 11025811867895679649", "22889206 1 18338233885386970379", "23559900 14 17967818292689125607", "24180151 46 17988635346206258904", "35225 105 16387552622554213706", "392239 28 17260194813833120611", "4058900 60 18050863404949684205", "4616759 239 17827053140755893602", "469060 322 16591137177930954934", "563151 40 17177711633915146112", "56638632 33 18186802478347218019", "6004065 56 18196916805034712047", "79837 15 17329709232821735345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64391, 10, -2 }, { 818, 10, -2 }, { 783, 10, -2 }, { 204, 10, -2 }, { 713, 10, -2 }, { 676, 10, -2 }, { -4, 10, -1 }, { -603, 10, -2 }, { -33, 10, -1 }, { -801, 10, -2 }, { -574, 10, -2 }, { 28, 10, -2 }, { -15, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1389316, 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 { 3558, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 6, 7, 8, 1, 2, 3, 4, 5 } } } } }, 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 { "39", "1 -0.36", "10 -0.14", "11 -0.14", "12 -0.14", "13 -0.14", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "25 0.08", "26 0.08", "27 0.08", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.36", "6 -0.36", "7 0.29", "8 0.29", "9 0.29" } }, { 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 { 66, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 10 11 16 17 22 23 rings", "6 12 13 18 20 26 27 rings", "6 14 15 19 21 24 25 rings" } } }, count { heavy-atom 33, 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 } } }