PC-Compounds ::= { { id { id cid 12731048 }, 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 }, element { si, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 2, 23, 24, 25, 10, 22, 5, 6, 12, 26, 9, 10, 16, 7, 13, 27, 8, 11, 28, 15, 18, 19, 11, 29, 30, 14, 31, 32, 33, 14, 34, 35, 17, 36, 37, 38, 39, 17, 21, 40, 41, 42, 43, 44, 20, 45, 46, 47, 48, 49, 22, 50, 51, 22, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 4, above 5, top 12, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 18, bottom 15, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 5, bottom 14, below 31, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -49501, 10, -4 }, { -34421, 10, -4 }, { 61653, 10, -4 }, { -1039, 10, -3 }, { -16963, 10, -4 }, { 4634, 10, -4 }, { 11663, 10, -4 }, { 27294, 10, -4 }, { -10483, 10, -4 }, { -31762, 10, -4 }, { 4791, 10, -4 }, { -19408, 10, -4 }, { 10791, 10, -4 }, { -33542, 10, -4 }, { 3296, 10, -3 }, { -15733, 10, -4 }, { 25772, 10, -4 }, { 33485, 10, -4 }, { 31131, 10, -4 }, { 48521, 10, -4 }, { 43867, 10, -4 }, { 51971, 10, -4 }, { -4997, 10, -3 }, { -53278, 10, -4 }, { -63083, 10, -4 }, { -11437, 10, -4 }, { 6151, 10, -4 }, { 10015, 10, -4 }, { -12528, 10, -4 }, { -14761, 10, -4 }, { -38497, 10, -4 }, { 7061, 10, -4 }, { 8789, 10, -4 }, { -18862, 10, -4 }, { -16607, 10, -4 }, { 6067, 10, -4 }, { 894, 10, -3 }, { -37563, 10, -4 }, { -39294, 10, -4 }, { -209, 10, -2 }, { -5371, 10, -4 }, { -20196, 10, -4 }, { 27538, 10, -4 }, { 29772, 10, -4 }, { 28818, 10, -4 }, { 31354, 10, -4 }, { 28784, 10, -4 }, { 41871, 10, -4 }, { 25932, 10, -4 }, { 51928, 10, -4 }, { 5393, 10, -3 }, { 47505, 10, -4 }, { -59772, 10, -4 }, { -42385, 10, -4 }, { -48013, 10, -4 }, { -44912, 10, -4 }, { -61245, 10, -4 }, { -57568, 10, -4 }, { -61188, 10, -4 }, { -63595, 10, -4 }, { -72809, 10, -4 } }, y { { -11703, 10, -4 }, { -8441, 10, -4 }, { -15898, 10, -4 }, { 8042, 10, -4 }, { 5789, 10, -4 }, { 10926, 10, -4 }, { -1224, 10, -4 }, { 582, 10, -4 }, { -6631, 10, -4 }, { 4457, 10, -4 }, { -5105, 10, -4 }, { 18401, 10, -4 }, { 1349, 10, -3 }, { 15036, 10, -4 }, { 4829, 10, -4 }, { 17819, 10, -4 }, { 16034, 10, -4 }, { -1303, 10, -3 }, { 11356, 10, -4 }, { -13838, 10, -4 }, { -633, 10, -4 }, { -10773, 10, -4 }, { -29443, 10, -4 }, { -274, 10, -4 }, { -9767, 10, -4 }, { -1181, 10, -4 }, { 19943, 10, -4 }, { -9796, 10, -4 }, { -15547, 10, -4 }, { -8583, 10, -4 }, { 6229, 10, -4 }, { 2291, 10, -4 }, { -14643, 10, -4 }, { 17691, 10, -4 }, { 28623, 10, -4 }, { 222, 10, -2 }, { 4925, 10, -4 }, { 24144, 10, -4 }, { 13755, 10, -4 }, { 15612, 10, -4 }, { 20221, 10, -4 }, { 26968, 10, -4 }, { 25409, 10, -4 }, { 17536, 10, -4 }, { -21158, 10, -4 }, { -15078, 10, -4 }, { 8139, 10, -4 }, { 13545, 10, -4 }, { 2083, 10, -3 }, { -23995, 10, -4 }, { -6882, 10, -4 }, { 2551, 10, -4 }, { -31752, 10, -4 }, { -30941, 10, -4 }, { -36465, 10, -4 }, { 749, 10, -4 }, { -5084, 10, -4 }, { 9341, 10, -4 }, { -16279, 10, -4 }, { 564, 10, -4 }, { -12411, 10, -4 } }, z { { -5472, 10, -4 }, { 1075, 10, -4 }, { -11798, 10, -4 }, { -3086, 10, -4 }, { 10681, 10, -4 }, { -2062, 10, -4 }, { 4764, 10, -4 }, { 5899, 10, -4 }, { 1697, 10, -3 }, { 6511, 10, -4 }, { 18142, 10, -4 }, { -9726, 10, -4 }, { -15876, 10, -4 }, { -458, 10, -3 }, { -7711, 10, -4 }, { 20378, 10, -4 }, { -14846, 10, -4 }, { 10227, 10, -4 }, { 16295, 10, -4 }, { 8111, 10, -4 }, { -13344, 10, -4 }, { -6219, 10, -4 }, { -11802, 10, -4 }, { -19929, 10, -4 }, { 7397, 10, -4 }, { -9035, 10, -4 }, { 3974, 10, -4 }, { -197, 10, -3 }, { 10912, 10, -4 }, { 26877, 10, -4 }, { 14995, 10, -4 }, { 2588, 10, -3 }, { 21762, 10, -4 }, { -20646, 10, -4 }, { -6944, 10, -4 }, { -20566, 10, -4 }, { -22489, 10, -4 }, { 68, 10, -4 }, { -13394, 10, -4 }, { 29794, 10, -4 }, { 22892, 10, -4 }, { 16364, 10, -4 }, { -943, 10, -3 }, { -2495, 10, -3 }, { 4484, 10, -4 }, { 20787, 10, -4 }, { 26496, 10, -4 }, { 16043, 10, -4 }, { 14566, 10, -4 }, { 10412, 10, -4 }, { 14602, 10, -4 }, { -23056, 10, -4 }, { -16072, 10, -4 }, { -19541, 10, -4 }, { -3645, 10, -4 }, { -26914, 10, -4 }, { -25754, 10, -4 }, { -16934, 10, -4 }, { 15979, 10, -4 }, { 10958, 10, -4 }, { 3146, 10, -4 } }, data { { urn { label 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release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 0.54", "10 0.28", "15 -0.28", "17 0.14", "2 -0.58", "20 0.06", "21 -0.14", "22 0.49", "23 -0.08", "24 -0.08", "25 -0.08", "3 -0.57", "52 0.15", "8 0.14" } }, { 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 { 38, 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 { "5", "1 3 acceptor", "5 4 5 10 12 14 rings", "6 4 5 6 7 9 11 rings", "6 6 7 8 13 15 17 rings", "6 8 15 18 20 21 22 rings" } } }, count { heavy-atom 25, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }