PC-Compound ::= { id { id cid 53383606 }, 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, o, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 16, 23, 15, 16, 20, 29, 32, 10, 15, 18, 20, 26, 55, 9, 10, 11, 16, 12, 35, 36, 14, 13, 37, 38, 15, 17, 39, 14, 40, 41, 42, 20, 43, 44, 19, 45, 46, 21, 47, 48, 22, 49, 50, 24, 51, 52, 27, 53, 54, 25, 56, 57, 28, 58, 59, 29, 60, 61, 62, 63, 64, 30, 65, 66, 31, 67, 68, 69, 33, 70, 33, 34, 71, 72, 73, 74 }, order { single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 10, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 17, bottom 15, below 39, 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 { { 40184, 10, -4 }, { -1088, 10, -4 }, { 25896, 10, -4 }, { -25, 10, -3 }, { -31728, 10, -4 }, { 16341, 10, -4 }, { -11939, 10, -4 }, { 36485, 10, -4 }, { 33213, 10, -4 }, { 29096, 10, -4 }, { 51117, 10, -4 }, { 18086, 10, -4 }, { 50524, 10, -4 }, { 3674, 10, -3 }, { 10288, 10, -4 }, { 33394, 10, -4 }, { 11568, 10, -4 }, { 9126, 10, -4 }, { 699, 10, -4 }, { -591, 10, -4 }, { -10052, 10, -4 }, { -19019, 10, -4 }, { 38153, 10, -4 }, { -29442, 10, -4 }, { -37644, 10, -4 }, { -24993, 10, -4 }, { 46314, 10, -4 }, { -48476, 10, -4 }, { -34855, 10, -4 }, { -56452, 10, -4 }, { -46858, 10, -4 }, { -41845, 10, -4 }, { -51399, 10, -4 }, { -40594, 10, -4 }, { 37362, 10, -4 }, { 37944, 10, -4 }, { 57796, 10, -4 }, { 55311, 10, -4 }, { 16847, 10, -4 }, { 51701, 10, -4 }, { 58212, 10, -4 }, { 33993, 10, -4 }, { 18499, 10, -4 }, { 9008, 10, -4 }, { 2453, 10, -4 }, { 15909, 10, -4 }, { -4114, 10, -4 }, { 716, 10, -3 }, { -5347, 10, -4 }, { -1638, 10, -3 }, { -24176, 10, -4 }, { -12616, 10, -4 }, { 27524, 10, -4 }, { 41336, 10, -4 }, { -1125, 10, -3 }, { -24413, 10, -4 }, { -36188, 10, -4 }, { -30982, 10, -4 }, { -42305, 10, -4 }, { -24357, 10, -4 }, { -28371, 10, -4 }, { 44991, 10, -4 }, { 56951, 10, -4 }, { 43363, 10, -4 }, { -55289, 10, -4 }, { -43896, 10, -4 }, { -64144, 10, -4 }, { -61417, 10, -4 }, { -49969, 10, -4 }, { -51734, 10, -4 }, { -60497, 10, -4 }, { -49156, 10, -4 }, { -40064, 10, -4 }, { -3152, 10, -3 } }, y { { -708, 10, -4 }, { 13006, 10, -4 }, { -16371, 10, -4 }, { 36999, 10, -4 }, { 21439, 10, -4 }, { -2232, 10, -4 }, { 17227, 10, -4 }, { 259, 10, -4 }, { 15074, 10, -4 }, { -6266, 10, -4 }, { -2801, 10, -4 }, { 17594, 10, -4 }, { -15887, 10, -4 }, { -15466, 10, -4 }, { 9292, 10, -4 }, { -6752, 10, -4 }, { 15905, 10, -4 }, { -9907, 10, -4 }, { -21113, 10, -4 }, { 24758, 10, -4 }, { -15874, 10, -4 }, { -26907, 10, -4 }, { -6379, 10, -4 }, { -22417, 10, -4 }, { -33952, 10, -4 }, { 23076, 10, -4 }, { 1393, 10, -4 }, { -28812, 10, -4 }, { 18568, 10, -4 }, { -40249, 10, -4 }, { 11885, 10, -4 }, { 16536, 10, -4 }, { 10566, 10, -4 }, { 18516, 10, -4 }, { 20015, 10, -4 }, { 20012, 10, -4 }, { -3799, 10, -4 }, { 5096, 10, -4 }, { 28043, 10, -4 }, { -24662, 10, -4 }, { -16086, 10, -4 }, { -21727, 10, -4 }, { 18915, 10, -4 }, { 5419, 10, -4 }, { -3084, 10, -4 }, { -13799, 10, -4 }, { -26668, 10, -4 }, { -28193, 10, -4 }, { -10795, 10, -4 }, { -856, 10, -3 }, { -31902, 10, -4 }, { -34505, 10, -4 }, { -5814, 10, -4 }, { -16863, 10, -4 }, { 7114, 10, -4 }, { -17059, 10, -4 }, { -15277, 10, -4 }, { -40843, 10, -4 }, { -39614, 10, -4 }, { 34005, 10, -4 }, { 19937, 10, -4 }, { -2681, 10, -4 }, { 1078, 10, -4 }, { 11939, 10, -4 }, { -22129, 10, -4 }, { -2296, 10, -3 }, { -36351, 10, -4 }, { -46126, 10, -4 }, { -46939, 10, -4 }, { 837, 10, -3 }, { 5832, 10, -4 }, { 14261, 10, -4 }, { 29181, 10, -4 }, { 13686, 10, -4 } }, z { { -19291, 10, -4 }, { 16589, 10, -4 }, { -10117, 10, -4 }, { -1128, 10, -3 }, { 644, 10, -3 }, { 1866, 10, -3 }, { -14815, 10, -4 }, { 3882, 10, -4 }, { 3235, 10, -4 }, { 1513, 10, -3 }, { 7463, 10, -4 }, { 3237, 10, -4 }, { 15429, 10, -4 }, { 21218, 10, -4 }, { 13474, 10, -4 }, { -913, 10, -3 }, { -10491, 10, -4 }, { 28833, 10, -4 }, { 22809, 10, -4 }, { -1218, 10, -3 }, { 13236, 10, -4 }, { 7521, 10, -4 }, { -32273, 10, -4 }, { -2768, 10, -4 }, { -8575, 10, -4 }, { -16855, 10, -4 }, { -4238, 10, -3 }, { -18067, 10, -4 }, { -647, 10, -3 }, { -24128, 10, -4 }, { -7164, 10, -4 }, { 14071, 10, -4 }, { 6176, 10, -4 }, { 28582, 10, -4 }, { 12142, 10, -4 }, { -5336, 10, -4 }, { -1163, 10, -4 }, { 13846, 10, -4 }, { 6428, 10, -4 }, { 899, 10, -3 }, { 23206, 10, -4 }, { 29568, 10, -4 }, { -18444, 10, -4 }, { -12338, 10, -4 }, { 34259, 10, -4 }, { 3648, 10, -3 }, { 30946, 10, -4 }, { 17482, 10, -4 }, { 4752, 10, -4 }, { 18399, 10, -4 }, { 15821, 10, -4 }, { 2857, 10, -4 }, { -34873, 10, -4 }, { -32214, 10, -4 }, { -1547, 10, -3 }, { -10912, 10, -4 }, { 2073, 10, -4 }, { -13903, 10, -4 }, { -421, 10, -4 }, { -16794, 10, -4 }, { -26788, 10, -4 }, { -52442, 10, -4 }, { -39803, 10, -4 }, { -42416, 10, -4 }, { -12674, 10, -4 }, { -26126, 10, -4 }, { -30868, 10, -4 }, { -1634, 10, -3 }, { -29877, 10, -4 }, { -16144, 10, -4 }, { 958, 10, -3 }, { 33906, 10, -4 }, { 30976, 10, -4 }, { 32341, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E91B600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 448508, 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 { 55918, 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 { "10928967 22 18334860459375101623", "11479125 193 14636578517006529351", "12596599 1 18342453734053285017", "12655364 74 11750932227805522254", "12788726 201 18043830705350678844", "14295343 760 17775288322350968559", "14840074 17 18041574546598543657", "15021287 119 17023181557761390010", "19319366 153 17168151121889831938", "20764821 26 18187359947758618294", "244849 19 16774078474951287527", "3052486 1 18334856116947309687", "508706 21 18130788984052684815" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6604, 10, -1 }, { 1188, 10, -2 }, { 413, 10, -2 }, { 354, 10, -2 }, { 414, 10, -2 }, { 153, 10, -2 }, { -186, 10, -2 }, { 523, 10, -2 }, { -417, 10, -2 }, { 719, 10, -2 }, { -151, 10, -2 }, { -279, 10, -2 }, { 86, 10, -2 }, { -356, 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 { 1362372, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3785, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 24, 77, 74, 33, 38, 90, 37, 26, 68, 81, 70, 69, 47, 9, 71, 86, 95, 91, 57, 32, 62, 87, 79, 51, 16, 59, 85, 27, 63, 43, 14, 12, 31, 44, 55, 72, 67, 17, 34, 75, 65, 60, 64, 1, 18, 50, 84, 10, 22, 82, 42, 49, 25, 21, 28, 30, 40, 46, 89, 13, 78, 36, 93, 88, 23, 45, 76, 80, 83, 7, 94, 73, 6, 35, 52, 58, 29, 20, 56, 19, 41, 61, 92, 66, 39, 53, 2, 11, 4, 15, 48, 54, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.43", "10 -0.03", "12 0.06", "13 0.14", "14 -0.29", "15 0.57", "16 0.66", "17 0.06", "18 0.3", "2 -0.57", "20 0.57", "23 0.28", "26 0.48", "29 -0.04", "3 -0.57", "31 -0.15", "32 -0.04", "33 -0.15", "34 0.18", "4 -0.57", "42 0.15", "5 -0.28", "55 0.37", "6 -0.47", "7 -0.73", "70 0.15", "71 0.15", "8 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 16, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 19 21 22 hydrophobe", "3 24 25 28 hydrophobe", "5 5 29 31 32 33 rings", "5 8 10 11 13 14 rings", "6 6 8 9 10 12 15 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }