PC-Compounds ::= { { id { id cid 92094 }, 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, 75 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 3, 16, 26, 75, 4, 7, 14, 6, 30, 31, 8, 9, 18, 32, 8, 33, 34, 11, 35, 36, 37, 38, 10, 39, 40, 13, 41, 42, 15, 43, 44, 13, 17, 20, 45, 46, 47, 48, 49, 50, 16, 23, 22, 19, 51, 52, 53, 54, 55, 21, 56, 57, 58, 59, 60, 24, 61, 62, 25, 27, 26, 63, 28, 29, 64, 26, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 } }, stereo { tetrahedral { center 3, above 1, top 7, bottom 4, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 8, top 9, bottom 18, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 13, top 17, bottom 20, 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, 74, 75 }, conformers { { x { { 10839, 10, -4 }, { 55147, 10, -4 }, { 11709, 10, -4 }, { -2681, 10, -4 }, { -37526, 10, -4 }, { -12579, 10, -4 }, { 20253, 10, -4 }, { -26849, 10, -4 }, { -38142, 10, -4 }, { -41245, 10, -4 }, { 34284, 10, -4 }, { -44485, 10, -4 }, { -42045, 10, -4 }, { 16892, 10, -4 }, { 33632, 10, -4 }, { 22177, 10, -4 }, { -3408, 10, -3 }, { -34618, 10, -4 }, { -19435, 10, -4 }, { -44396, 10, -4 }, { -9103, 10, -4 }, { 21747, 10, -4 }, { 4474, 10, -3 }, { 565, 10, -3 }, { 32806, 10, -4 }, { 44315, 10, -4 }, { 9501, 10, -4 }, { 15302, 10, -4 }, { 8192, 10, -4 }, { -5681, 10, -4 }, { -3382, 10, -4 }, { -47271, 10, -4 }, { -9733, 10, -4 }, { -12334, 10, -4 }, { 20782, 10, -4 }, { 15586, 10, -4 }, { -27135, 10, -4 }, { -29446, 10, -4 }, { -28863, 10, -4 }, { -4603, 10, -3 }, { -50677, 10, -4 }, { -33369, 10, -4 }, { 40281, 10, -4 }, { 3921, 10, -3 }, { -54407, 10, -4 }, { -32876, 10, -4 }, { -50173, 10, -4 }, { 16879, 10, -4 }, { 27108, 10, -4 }, { 10976, 10, -4 }, { -35163, 10, -4 }, { -36495, 10, -4 }, { -42986, 10, -4 }, { -33388, 10, -4 }, { -25666, 10, -4 }, { -18414, 10, -4 }, { -16871, 10, -4 }, { -351, 10, -2 }, { -45669, 10, -4 }, { -52647, 10, -4 }, { -10586, 10, -4 }, { -11214, 10, -4 }, { 53728, 10, -4 }, { 7643, 10, -4 }, { 32559, 10, -4 }, { 7018, 10, -4 }, { 1028, 10, -4 }, { 10853, 10, -4 }, { 1371, 10, -3 }, { 25702, 10, -4 }, { 13907, 10, -4 }, { 18831, 10, -4 }, { 2785, 10, -4 }, { 5217, 10, -4 }, { 62207, 10, -4 } }, y { { 13135, 10, -4 }, { -16051, 10, -4 }, { 22539, 10, -4 }, { 24527, 10, -4 }, { 28118, 10, -4 }, { 25491, 10, -4 }, { 17105, 10, -4 }, { 27806, 10, -4 }, { 14758, 10, -4 }, { 2645, 10, -4 }, { 135, 10, -2 }, { -23351, 10, -4 }, { -1058, 10, -3 }, { 35947, 10, -4 }, { 5778, 10, -4 }, { 6104, 10, -4 }, { -24834, 10, -4 }, { 39952, 10, -4 }, { -25808, 10, -4 }, { -35479, 10, -4 }, { -26714, 10, -4 }, { -119, 10, -3 }, { -1648, 10, -4 }, { -26874, 10, -4 }, { -8643, 10, -4 }, { -8843, 10, -4 }, { -1246, 10, -4 }, { -27197, 10, -4 }, { -38946, 10, -4 }, { 15879, 10, -4 }, { 33327, 10, -4 }, { 29856, 10, -4 }, { 3365, 10, -3 }, { 16206, 10, -4 }, { 24289, 10, -4 }, { 7975, 10, -4 }, { 37383, 10, -4 }, { 20247, 10, -4 }, { 13024, 10, -4 }, { 15567, 10, -4 }, { 4284, 10, -4 }, { 1744, 10, -4 }, { 22543, 10, -4 }, { 754, 10, -3 }, { -22644, 10, -4 }, { -11735, 10, -4 }, { -9707, 10, -4 }, { 43676, 10, -4 }, { 35069, 10, -4 }, { 3951, 10, -3 }, { -16598, 10, -4 }, { -33908, 10, -4 }, { 41378, 10, -4 }, { 49254, 10, -4 }, { 38338, 10, -4 }, { -34617, 10, -4 }, { -17099, 10, -4 }, { -36198, 10, -4 }, { -4477, 10, -3 }, { -348, 10, -2 }, { -18137, 10, -4 }, { -35664, 10, -4 }, { -1814, 10, -4 }, { -17759, 10, -4 }, { -1433, 10, -3 }, { 8936, 10, -4 }, { -5462, 10, -4 }, { -726, 10, -3 }, { -18532, 10, -4 }, { -2694, 10, -3 }, { -36245, 10, -4 }, { -397, 10, -2 }, { -38079, 10, -4 }, { -48304, 10, -4 }, { -15063, 10, -4 } }, z { { 1474, 10, -4 }, { 16712, 10, -4 }, { -9399, 10, -4 }, { -14385, 10, -4 }, { 3318, 10, -4 }, { -2759, 10, -4 }, { -20965, 10, -4 }, { -7847, 10, -4 }, { 11027, 10, -4 }, { 2161, 10, -4 }, { -16292, 10, -4 }, { 154, 10, -3 }, { 9917, 10, -4 }, { -3983, 10, -4 }, { -3452, 10, -4 }, { 4587, 10, -4 }, { -9759, 10, -4 }, { 12623, 10, -4 }, { -5283, 10, -4 }, { 10936, 10, -4 }, { -16581, 10, -4 }, { 16505, 10, -4 }, { 778, 10, -4 }, { -12147, 10, -4 }, { 20564, 10, -4 }, { 12722, 10, -4 }, { 25075, 10, -4 }, { -23999, 10, -4 }, { -3085, 10, -4 }, { -20458, 10, -4 }, { -20895, 10, -4 }, { -1423, 10, -4 }, { 3926, 10, -4 }, { 3011, 10, -4 }, { -2923, 10, -3 }, { -24924, 10, -4 }, { -13219, 10, -4 }, { -15341, 10, -4 }, { 16596, 10, -4 }, { 18622, 10, -4 }, { -318, 10, -3 }, { -5353, 10, -4 }, { -1476, 10, -3 }, { -24065, 10, -4 }, { -3093, 10, -4 }, { 15838, 10, -4 }, { 17254, 10, -4 }, { -1174, 10, -3 }, { -14, 10, -3 }, { 4505, 10, -4 }, { -1691, 10, -3 }, { -15457, 10, -4 }, { 19552, 10, -4 }, { 6982, 10, -4 }, { 18706, 10, -4 }, { 1129, 10, -4 }, { 849, 10, -4 }, { 16669, 10, -4 }, { 5284, 10, -4 }, { 18111, 10, -4 }, { -23272, 10, -4 }, { -22578, 10, -4 }, { -5347, 10, -4 }, { -6409, 10, -4 }, { 29827, 10, -4 }, { 28251, 10, -4 }, { 19561, 10, -4 }, { 34128, 10, -4 }, { -30501, 10, -4 }, { -20575, 10, -4 }, { -30011, 10, -4 }, { -576, 10, -4 }, { 6388, 10, -4 }, { -7936, 10, -4 }, { 10095, 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 "000167BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 607642, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35549, 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 { "12156800 1 18265066764332637086", "12422481 6 18198330763708205370", "12786520 15 17246990357530310029", "12788726 201 18267878361176704733", "13383668 90 16161880022155812946", "13726171 33 18124624056510040037", "14117953 113 18264200328032547589", "14932702 115 17552398429616923510", "15001296 14 18263648540440704189", "15403338 16 17895743132309205971", "15664445 248 14887901870386847678", "17093844 170 18125726681946004772", "17921350 177 17751914718708515765", "19315092 285 16518467422368060371", "19319366 153 17251188696725171725", "20764821 26 18193005820051172559", "238918 7 18131063792934144798", "24941158 1 16127822833466815318", "3052486 1 18410019823060080590", "35225 105 17846492677526197189", "508706 21 18341618066651264207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 58507, 10, -2 }, { 969, 10, -2 }, { 565, 10, -2 }, { 218, 10, -2 }, { 161, 10, -2 }, { 1, 10, -1 }, { -18, 10, -2 }, { -245, 10, -2 }, { -42, 10, -1 }, { 531, 10, -2 }, { 139, 10, -2 }, { -178, 10, -2 }, { -61, 10, -2 }, { -149, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1168255, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3474, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 33, 56, 5, 54, 2, 11, 45, 51, 55, 16, 10, 58, 72, 69, 7, 35, 3, 42, 43, 14, 38, 15, 59, 22, 41, 4, 65, 29, 49, 36, 24, 39, 27, 71, 37, 52, 18, 34, 67, 26, 9, 50, 46, 48, 64, 44, 23, 8, 31, 66, 20, 53, 62, 40, 57, 28, 70, 32, 19, 6, 13, 12, 25, 17, 30, 21, 47, 61, 68, 63 } } } } }, 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 -0.36", "11 0.14", "15 -0.14", "16 0.08", "2 -0.53", "22 -0.14", "23 -0.15", "25 -0.15", "26 0.08", "27 0.14", "3 0.28", "63 0.15", "65 0.15", "75 0.45" } }, { 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 { 128, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 donor", "1 20 hydrophobe", "3 24 28 29 hydrophobe", "6 1 3 7 11 15 16 rings", "6 15 16 22 23 25 26 rings" } } }, count { heavy-atom 29, 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 9 } } }