PC-Compounds ::= { { id { id cid 44487061 }, 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 }, element { cl, s, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 35, 6, 7, 10, 27, 14, 20, 19, 22, 60, 34, 15, 17, 19, 16, 24, 28, 34, 63, 34, 36, 66, 14, 15, 18, 39, 16, 40, 41, 42, 43, 44, 22, 23, 45, 46, 47, 48, 21, 21, 26, 25, 49, 50, 51, 52, 53, 54, 55, 56, 28, 57, 29, 58, 30, 31, 29, 59, 32, 61, 33, 62, 35, 64, 35, 65, 37, 38, 67, 68, 69, 70, 71, 72, 73 }, order { single, double, double, single, single, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 18, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 16, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 22, bottom 23, below 45, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 4939, 10, -4 }, { -10297, 10, -4 }, { -1731, 10, -4 }, { -15779, 10, -4 }, { -12941, 10, -4 }, { -19205, 10, -4 }, { -14762, 10, -4 }, { 2713, 10, -4 }, { 343, 10, -3 }, { 4892, 10, -4 }, { -761, 10, -4 }, { 42, 10, -3 }, { 16373, 10, -4 }, { 11327, 10, -4 }, { 16587, 10, -4 }, { 9691, 10, -4 }, { 141, 10, -4 }, { 30403, 10, -4 }, { -555, 10, -3 }, { -1041, 10, -4 }, { -2848, 10, -4 }, { -12751, 10, -4 }, { -1022, 10, -4 }, { 15902, 10, -4 }, { -2834, 10, -4 }, { 711, 10, -4 }, { -6, 10, -1 }, { -861, 10, -4 }, { 894, 10, -4 }, { -2096, 10, -4 }, { -6525, 10, -4 }, { 1286, 10, -4 }, { -3141, 10, -4 }, { 959, 10, -4 }, { 764, 10, -4 }, { 1876, 10, -4 }, { 8491, 10, -4 }, { -11656, 10, -4 }, { 9579, 10, -4 }, { 18572, 10, -4 }, { 20341, 10, -4 }, { 23566, 10, -4 }, { 2568, 10, -4 }, { 19079, 10, -4 }, { 8296, 10, -4 }, { 37513, 10, -4 }, { 34111, 10, -4 }, { 30445, 10, -4 }, { -21728, 10, -4 }, { -13284, 10, -4 }, { 7801, 10, -4 }, { -1672, 10, -4 }, { -9851, 10, -4 }, { 12128, 10, -4 }, { 23496, 10, -4 }, { 20598, 10, -4 }, { -4329, 10, -4 }, { 1873, 10, -4 }, { 2361, 10, -4 }, { -21202, 10, -4 }, { -1576, 10, -4 }, { -9496, 10, -4 }, { -2114, 10, -4 }, { 4322, 10, -4 }, { -3584, 10, -4 }, { -1817, 10, -4 }, { 8361, 10, -4 }, { 2427, 10, -4 }, { 18291, 10, -4 }, { 9943, 10, -4 }, { -16223, 10, -4 }, { -18618, 10, -4 }, { -1064, 10, -3 } }, y { { -24444, 10, -4 }, { -16167, 10, -4 }, { 7848, 10, -4 }, { 32825, 10, -4 }, { 59392, 10, -4 }, { -4729, 10, -4 }, { -28997, 10, -4 }, { -30382, 10, -4 }, { 34646, 10, -4 }, { -11968, 10, -4 }, { -714, 10, -3 }, { -19634, 10, -4 }, { 22805, 10, -4 }, { 8161, 10, -4 }, { 29478, 10, -4 }, { 1872, 10, -4 }, { 48132, 10, -4 }, { 2359, 10, -3 }, { 27921, 10, -4 }, { 4183, 10, -4 }, { 13817, 10, -4 }, { 48059, 10, -4 }, { 57453, 10, -4 }, { -21946, 10, -4 }, { 10042, 10, -4 }, { -9239, 10, -4 }, { -18501, 10, -4 }, { -3341, 10, -4 }, { -1296, 10, -3 }, { -31097, 10, -4 }, { -7743, 10, -4 }, { -32936, 10, -4 }, { -958, 10, -3 }, { -20021, 10, -4 }, { -22177, 10, -4 }, { -31387, 10, -4 }, { -27811, 10, -4 }, { -38022, 10, -4 }, { 2856, 10, -3 }, { 2163, 10, -4 }, { 22452, 10, -4 }, { 37941, 10, -4 }, { 7799, 10, -4 }, { 1931, 10, -4 }, { 51834, 10, -4 }, { 17401, 10, -4 }, { 33899, 10, -4 }, { 20333, 10, -4 }, { 48326, 10, -4 }, { 3916, 10, -3 }, { 56652, 10, -4 }, { 67853, 10, -4 }, { 5564, 10, -3 }, { -32023, 10, -4 }, { -1983, 10, -3 }, { -21608, 10, -4 }, { 17503, 10, -4 }, { -16853, 10, -4 }, { -23499, 10, -4 }, { 58955, 10, -4 }, { -39601, 10, -4 }, { 216, 10, -3 }, { 384, 10, -4 }, { -42804, 10, -4 }, { -1104, 10, -4 }, { -10806, 10, -4 }, { -38486, 10, -4 }, { -20664, 10, -4 }, { -23212, 10, -4 }, { -36727, 10, -4 }, { -4088, 10, -3 }, { -31251, 10, -4 }, { -47065, 10, -4 } }, z { { -90069, 10, -4 }, { -29692, 10, -4 }, { -4154, 10, -4 }, { 2038, 10, -3 }, { -14043, 10, -4 }, { -29024, 10, -4 }, { -24582, 10, -4 }, { 48376, 10, -4 }, { 7225, 10, -4 }, { -22542, 10, -4 }, { 4929, 10, -3 }, { 68714, 10, -4 }, { -10865, 10, -4 }, { -10201, 10, -4 }, { 3085, 10, -4 }, { -2404, 10, -3 }, { 2749, 10, -4 }, { -17, 10, -1 }, { 156, 10, -2 }, { 902, 10, -3 }, { 18974, 10, -4 }, { -5438, 10, -4 }, { 14741, 10, -4 }, { -23594, 10, -4 }, { 32433, 10, -4 }, { 12461, 10, -4 }, { -46715, 10, -4 }, { 35862, 10, -4 }, { 25902, 10, -4 }, { -51259, 10, -4 }, { -55578, 10, -4 }, { -64664, 10, -4 }, { -68984, 10, -4 }, { 54744, 10, -4 }, { -73528, 10, -4 }, { 76989, 10, -4 }, { 90241, 10, -4 }, { 79189, 10, -4 }, { -17289, 10, -4 }, { -4491, 10, -4 }, { 1061, 10, -3 }, { 3287, 10, -4 }, { -29878, 10, -4 }, { -29664, 10, -4 }, { -3594, 10, -4 }, { -11426, 10, -4 }, { -16919, 10, -4 }, { -27439, 10, -4 }, { 82, 10, -3 }, { -11809, 10, -4 }, { 2119, 10, -3 }, { 11344, 10, -4 }, { 20925, 10, -4 }, { -21651, 10, -4 }, { -15998, 10, -4 }, { -33461, 10, -4 }, { 40206, 10, -4 }, { 4814, 10, -4 }, { 27796, 10, -4 }, { -19154, 10, -4 }, { -44521, 10, -4 }, { -5225, 10, -3 }, { 55998, 10, -4 }, { -68063, 10, -4 }, { -75776, 10, -4 }, { 73207, 10, -4 }, { 71714, 10, -4 }, { 95918, 10, -4 }, { 88564, 10, -4 }, { 96428, 10, -4 }, { 6965, 10, -3 }, { 84264, 10, -4 }, { 85279, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6D19500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1031124, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60966, 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 { "10411042 1 15745471049146527505", "11297750 10 15163937099022611892", "12107183 9 16180076135945141655", "12166972 35 15816969082298010087", "12539745 222 15467945591787441379", "12645989 146 15814996476533253198", "12741549 16 15462025821140789989", "13248334 5 15521982215483550857", "13533116 47 15594039783708691549", "13540713 4 14589720475573882792", "13631057 29 15671164842245590323", "13673619 4 15669472754095827186", "13690498 29 15308901058509292474", "13692115 27 15309460748265608505", "14068700 675 15893532462254583847", "15064986 266 15465124145781036416", "15324884 4 13728679764251069184", "15351339 4 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-2 }, { 25, 10, -2 }, { 517, 10, -2 }, { 172, 10, -2 }, { -77, 10, -2 }, { 11, 10, -1 }, { 66, 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 { 1506957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4232, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 50, 6, 19, 80, 91, 37, 65, 72, 66, 46, 77, 71, 62, 61, 69, 55, 7, 70, 84, 31, 21, 53, 15, 78, 18, 67, 48, 25, 90, 28, 68, 88, 82, 75, 74, 57, 64, 87, 36, 26, 47, 33, 32, 89, 39, 86, 58, 12, 79, 95, 11, 3, 30, 29, 9, 94, 83, 40, 20, 52, 93, 59, 16, 38, 73, 81, 92, 22, 60, 63, 42, 49, 85, 14, 35, 41, 10, 54, 44, 23, 76, 43, 96, 98, 27, 5, 17, 34, 97, 8, 56, 51, 13, 4, 24, 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 { "43", "1 -0.18", "10 -0.85", "11 -0.55", "12 -0.73", "14 0.28", "15 0.3", "16 0.36", "17 0.3", "19 0.54", "2 1.45", "20 0.08", "21 0.09", "22 0.28", "24 0.36", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.12", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.69", "35 0.18", "36 0.3", "4 -0.57", "5 -0.68", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.4", "61 0.15", "62 0.15", "63 0.37", "64 0.15", "65 0.15", "66 0.37", "7 -0.65", "8 -0.57", "9 -0.66" } }, { 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 { 11, 10, 0 } }, { 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 { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 36 37 38 hydrophobe", "6 20 21 25 26 28 29 rings", "6 27 30 31 32 33 35 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }