PC-Compounds ::= { { id { id cid 16757909 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 26, 34, 26, 32, 74, 31, 6, 7, 11, 18, 8, 12, 35, 9, 13, 20, 10, 14, 21, 10, 36, 37, 38, 39, 17, 40, 41, 16, 42, 43, 15, 23, 19, 44, 45, 17, 22, 24, 19, 25, 26, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 27, 29, 28, 59, 60, 61, 62, 63, 64, 65, 28, 30, 66, 31, 67, 32, 33, 32, 68, 69, 70, 71, 72, 73 }, order { single, single, double, 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, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 12, below 35, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 13, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 22, bottom 17, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 25, bottom 19, below 26, parity counterclockwise, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -41016, 10, -4 }, { -5454, 10, -3 }, { 58578, 10, -4 }, { 38751, 10, -4 }, { -13432, 10, -4 }, { -18878, 10, -4 }, { -2095, 10, -4 }, { -23935, 10, -4 }, { -792, 10, -3 }, { -13081, 10, -4 }, { -7324, 10, -4 }, { -28958, 10, -4 }, { 11129, 10, -4 }, { -26003, 10, -4 }, { 16248, 10, -4 }, { -32166, 10, -4 }, { 4461, 10, -4 }, { -2491, 10, -3 }, { -35859, 10, -4 }, { 1581, 10, -4 }, { -37305, 10, -4 }, { 26296, 10, -4 }, { 18653, 10, -4 }, { 2436, 10, -3 }, { -20544, 10, -4 }, { -43997, 10, -4 }, { 34574, 10, -4 }, { 30776, 10, -4 }, { 28049, 10, -4 }, { 46655, 10, -4 }, { 38293, 10, -4 }, { 48227, 10, -4 }, { 56759, 10, -4 }, { -51424, 10, -4 }, { -10042, 10, -4 }, { -16075, 10, -4 }, { -508, 10, -4 }, { -47, 10, -2 }, { -16996, 10, -4 }, { -4128, 10, -4 }, { -14946, 10, -4 }, { -38263, 10, -4 }, { -25013, 10, -4 }, { -29559, 10, -4 }, { -16386, 10, -4 }, { 929, 10, -4 }, { 7875, 10, -4 }, { -28738, 10, -4 }, { -21562, 10, -4 }, { -33325, 10, -4 }, { -36446, 10, -4 }, { -45875, 10, -4 }, { -6549, 10, -4 }, { 10377, 10, -4 }, { 3717, 10, -4 }, { -44881, 10, -4 }, { -41524, 10, -4 }, { -36229, 10, -4 }, { 16095, 10, -4 }, { 18091, 10, -4 }, { 32015, 10, -4 }, { 29521, 10, -4 }, { -11737, 10, -4 }, { -23411, 10, -4 }, { -17354, 10, -4 }, { 36332, 10, -4 }, { 22363, 10, -4 }, { 52713, 10, -4 }, { 59761, 10, -4 }, { 65894, 10, -4 }, { -47784, 10, -4 }, { -60263, 10, -4 }, { -53896, 10, -4 }, { 57263, 10, -4 } }, y { { 2852, 10, -3 }, { 23586, 10, -4 }, { 26594, 10, -4 }, { 36083, 10, -4 }, { -16528, 10, -4 }, { -685, 10, -3 }, { -25973, 10, -4 }, { -13804, 10, -4 }, { -33021, 10, -4 }, { -23494, 10, -4 }, { -8331, 10, -4 }, { 3942, 10, -4 }, { -17981, 10, -4 }, { -2769, 10, -4 }, { -7369, 10, -4 }, { 14555, 10, -4 }, { 378, 10, -4 }, { -24638, 10, -4 }, { 8077, 10, -4 }, { -3768, 10, -3 }, { -21478, 10, -4 }, { 2674, 10, -4 }, { -20331, 10, -4 }, { -14425, 10, -4 }, { 24474, 10, -4 }, { 22634, 10, -4 }, { -1984, 10, -4 }, { -13197, 10, -4 }, { 15306, 10, -4 }, { 5518, 10, -4 }, { 24215, 10, -4 }, { 18228, 10, -4 }, { -1471, 10, -4 }, { 36542, 10, -4 }, { -1212, 10, -4 }, { -39761, 10, -4 }, { -39779, 10, -4 }, { -1778, 10, -3 }, { -29421, 10, -4 }, { -15021, 10, -4 }, { -2005, 10, -4 }, { -784, 10, -4 }, { 9105, 10, -4 }, { -7246, 10, -4 }, { 1925, 10, -4 }, { 8282, 10, -4 }, { 5569, 10, -4 }, { -32661, 10, -4 }, { -29459, 10, -4 }, { -18228, 10, -4 }, { 15719, 10, -4 }, { 3617, 10, -4 }, { -44997, 10, -4 }, { -43133, 10, -4 }, { -34436, 10, -4 }, { -15882, 10, -4 }, { -23611, 10, -4 }, { -31201, 10, -4 }, { -27882, 10, -4 }, { -20355, 10, -4 }, { -21114, 10, -4 }, { -7141, 10, -4 }, { 19768, 10, -4 }, { 32851, 10, -4 }, { 28751, 10, -4 }, { -17242, 10, -4 }, { 19579, 10, -4 }, { -3172, 10, -4 }, { -11062, 10, -4 }, { 4455, 10, -4 }, { 40644, 10, -4 }, { 30411, 10, -4 }, { 44827, 10, -4 }, { 35104, 10, -4 } }, z { { 10305, 10, -4 }, { -7761, 10, -4 }, { -8682, 10, -4 }, { 7341, 10, -4 }, { 11127, 10, -4 }, { -31, 10, -3 }, { 508, 10, -3 }, { -13385, 10, -4 }, { -7697, 10, -4 }, { -18491, 10, -4 }, { 22876, 10, -4 }, { 4422, 10, -4 }, { 2264, 10, -4 }, { -24166, 10, -4 }, { 1241, 10, -3 }, { -636, 10, -3 }, { 18814, 10, -4 }, { 17716, 10, -4 }, { -19802, 10, -4 }, { 14621, 10, -4 }, { -12034, 10, -4 }, { 5881, 10, -4 }, { -8684, 10, -4 }, { 23596, 10, -4 }, { -8034, 10, -4 }, { -1625, 10, -4 }, { -5356, 10, -4 }, { -11751, 10, -4 }, { 1018, 10, -3 }, { -9412, 10, -4 }, { 4241, 10, -4 }, { -5105, 10, -4 }, { -18195, 10, -4 }, { 15975, 10, -4 }, { -3576, 10, -4 }, { -483, 10, -3 }, { -12143, 10, -4 }, { -22635, 10, -4 }, { -26863, 10, -4 }, { 30952, 10, -4 }, { 27571, 10, -4 }, { 7765, 10, -4 }, { 13228, 10, -4 }, { -33538, 10, -4 }, { -26606, 10, -4 }, { 12082, 10, -4 }, { 27877, 10, -4 }, { 11447, 10, -4 }, { 26981, 10, -4 }, { 20508, 10, -4 }, { -27666, 10, -4 }, { -19316, 10, -4 }, { 15365, 10, -4 }, { 10983, 10, -4 }, { 24808, 10, -4 }, { -6494, 10, -4 }, { -21936, 10, -4 }, { -7232, 10, -4 }, { -16013, 10, -4 }, { 30278, 10, -4 }, { 19476, 10, -4 }, { 2998, 10, -3 }, { -12507, 10, -4 }, { -14507, 10, -4 }, { 1541, 10, -4 }, { -20155, 10, -4 }, { 18354, 10, -4 }, { -28227, 10, -4 }, { -13836, 10, -4 }, { -19378, 10, -4 }, { 25431, 10, -4 }, { 17975, 10, -4 }, { 9269, 10, -4 }, { -4159, 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 "00FFB49500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 139326, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40702, 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 17535214179587840847", "10483366 6 17984437235091946022", "10498660 4 18335685174547429245", "11135609 12 10663820767185109122", "11552529 35 7853310738579812380", 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"460360 51 18334289907999804538", "46194498 28 17845661485585567950", "474 4 18264758879527714851", "508706 21 18265337394606413468", "5252454 2 18040714749304972940", "57527295 17 18408611375052361990", "57527585 21 18197770214350969221", "5895379 119 18200014154463919968", "6036956 94 17396135102876458517", "6523845 18 17168714011529522738", "7288768 16 17967814950940441737" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67623, 10, -2 }, { 1073, 10, -2 }, { 453, 10, -2 }, { 225, 10, -2 }, { 481, 10, -2 }, { 11, 10, -1 }, { 2, 10, -1 }, { 1217, 10, -2 }, { -345, 10, -2 }, { -228, 10, -2 }, { 106, 10, -2 }, { -63, 10, -2 }, { -75, 10, -2 }, { -92, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1464456, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3674, 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 { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "13 -0.28", "15 0.28", "16 0.06", "2 -0.57", "22 -0.14", "23 -0.15", "26 0.66", "28 -0.15", "29 -0.14", "3 -0.53", "30 -0.14", "31 0.54", "32 0.09", "33 0.14", "34 0.28", "4 -0.57", "59 0.15", "66 0.15", "67 0.15", "7 0.14", "74 0.45" } }, { 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 { 36, 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 { "8", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 13 15 22 23 27 28 rings", "6 22 27 29 30 31 32 rings", "6 5 6 7 8 9 10 rings", "6 5 7 11 13 15 17 rings", "6 6 8 12 14 16 19 rings" } } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }