PC-Compounds ::= { { id { id cid 16745609 }, 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 }, element { o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 9, 27, 14, 15, 21, 32, 27, 33, 40, 39, 41, 12, 18, 22, 14, 15, 19, 11, 13, 16, 14, 18, 16, 17, 15, 21, 42, 20, 43, 44, 45, 46, 47, 48, 23, 49, 50, 24, 25, 26, 28, 51, 52, 29, 53, 30, 54, 31, 55, 34, 56, 57, 58, 32, 59, 33, 60, 33, 61, 62, 35, 36, 37, 63, 38, 64, 39, 65, 39, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 14, bottom 15, below 19, parity any, 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 }, conformers { { x { { 3213, 10, -3 }, { 11503, 10, -4 }, { 27682, 10, -4 }, { -1344, 10, -4 }, { 28347, 10, -4 }, { -68312, 10, -4 }, { 87913, 10, -4 }, { -27636, 10, -4 }, { 19127, 10, -4 }, { -6182, 10, -4 }, { -4169, 10, -4 }, { -29856, 10, -4 }, { 4148, 10, -4 }, { 9047, 10, -4 }, { 17858, 10, -4 }, { -19799, 10, -4 }, { -43333, 10, -4 }, { -14674, 10, -4 }, { 1768, 10, -3 }, { -52245, 10, -4 }, { 2694, 10, -4 }, { -38064, 10, -4 }, { -65744, 10, -4 }, { 4972, 10, -4 }, { -4552, 10, -3 }, { -40775, 10, -4 }, { 355, 10, -2 }, { -74647, 10, -4 }, { 2154, 10, -4 }, { -55687, 10, -4 }, { -5094, 10, -3 }, { -1648, 10, -4 }, { -58396, 10, -4 }, { 49305, 10, -4 }, { 56889, 10, -4 }, { 54695, 10, -4 }, { 6986, 10, -3 }, { 67666, 10, -4 }, { 75248, 10, -4 }, { -70552, 10, -4 }, { 95105, 10, -4 }, { -21796, 10, -4 }, { -48283, 10, -4 }, { -41999, 10, -4 }, { -13846, 10, -4 }, { 19122, 10, -4 }, { 25272, 10, -4 }, { 7828, 10, -4 }, { -47351, 10, -4 }, { -53892, 10, -4 }, { -70845, 10, -4 }, { -64233, 10, -4 }, { 8239, 10, -4 }, { -43479, 10, -4 }, { -35025, 10, -4 }, { -69974, 10, -4 }, { -84246, 10, -4 }, { -76625, 10, -4 }, { 2805, 10, -4 }, { -61456, 10, -4 }, { -52514, 10, -4 }, { -4713, 10, -4 }, { 53077, 10, -4 }, { 48952, 10, -4 }, { 75198, 10, -4 }, { 71814, 10, -4 }, { -73763, 10, -4 }, { -6183, 10, -3 }, { -78783, 10, -4 }, { 104968, 10, -4 }, { 90288, 10, -4 }, { 96757, 10, -4 } }, y { { -1106, 10, -4 }, { -1839, 10, -3 }, { 24469, 10, -4 }, { 39467, 10, -4 }, { -1502, 10, -4 }, { -43788, 10, -4 }, { -23797, 10, -4 }, { -5582, 10, -4 }, { 4045, 10, -4 }, { 13056, 10, -4 }, { -1128, 10, -4 }, { 7974, 10, -4 }, { 2182, 10, -3 }, { -6353, 10, -4 }, { 17321, 10, -4 }, { 17047, 10, -4 }, { 12438, 10, -4 }, { -9505, 10, -4 }, { 643, 10, -3 }, { 17292, 10, -4 }, { 35615, 10, -4 }, { -1537, 10, -3 }, { 2206, 10, -3 }, { 46593, 10, -4 }, { -17449, 10, -4 }, { -22841, 10, -4 }, { -3448, 10, -4 }, { 27293, 10, -4 }, { 57918, 10, -4 }, { -26997, 10, -4 }, { -32391, 10, -4 }, { 53054, 10, -4 }, { -34469, 10, -4 }, { -882, 10, -3 }, { -1077, 10, -3 }, { -11907, 10, -4 }, { -15811, 10, -4 }, { -16947, 10, -4 }, { -18899, 10, -4 }, { -51072, 10, -4 }, { -25548, 10, -4 }, { 27324, 10, -4 }, { 4505, 10, -4 }, { 20613, 10, -4 }, { -20051, 10, -4 }, { -2883, 10, -4 }, { 13477, 10, -4 }, { 10456, 10, -4 }, { 25555, 10, -4 }, { 9355, 10, -4 }, { 13806, 10, -4 }, { 30016, 10, -4 }, { 46542, 10, -4 }, { -11714, 10, -4 }, { -21297, 10, -4 }, { 35781, 10, -4 }, { 30633, 10, -4 }, { 19492, 10, -4 }, { 68322, 10, -4 }, { -28576, 10, -4 }, { -37836, 10, -4 }, { 57698, 10, -4 }, { -8494, 10, -4 }, { -10456, 10, -4 }, { -1708, 10, -3 }, { -19331, 10, -4 }, { -44485, 10, -4 }, { -57105, 10, -4 }, { -58036, 10, -4 }, { -29527, 10, -4 }, { -32943, 10, -4 }, { -15999, 10, -4 } }, z { { 10558, 10, -4 }, { 8725, 10, -4 }, { 353, 10, -3 }, { -14694, 10, -4 }, { -12146, 10, -4 }, { 45, 10, -3 }, { -626, 10, -3 }, { -116, 10, -4 }, { 12813, 10, -4 }, { 86, 10, -3 }, { 4114, 10, -4 }, { -3635, 10, -4 }, { 1297, 10, -4 }, { 8445, 10, -4 }, { 5557, 10, -4 }, { -3249, 10, -4 }, { -8746, 10, -4 }, { 3466, 10, -4 }, { 27837, 10, -4 }, { 2614, 10, -4 }, { -2305, 10, -4 }, { 28, 10, -4 }, { -2755, 10, -4 }, { 5663, 10, -4 }, { 11632, 10, -4 }, { -11436, 10, -4 }, { -244, 10, -3 }, { 8406, 10, -4 }, { -2343, 10, -4 }, { 11773, 10, -4 }, { -11296, 10, -4 }, { -14634, 10, -4 }, { 308, 10, -4 }, { -3444, 10, -4 }, { 8099, 10, -4 }, { -15934, 10, -4 }, { 7153, 10, -4 }, { -16881, 10, -4 }, { -5337, 10, -4 }, { -11613, 10, -4 }, { 5938, 10, -4 }, { -6067, 10, -4 }, { -14449, 10, -4 }, { -15968, 10, -4 }, { 5917, 10, -4 }, { 33438, 10, -4 }, { 31431, 10, -4 }, { 30435, 10, -4 }, { 7928, 10, -4 }, { 997, 10, -3 }, { -7857, 10, -4 }, { -10145, 10, -4 }, { 15971, 10, -4 }, { 20638, 10, -4 }, { -20532, 10, -4 }, { 13501, 10, -4 }, { 4346, 10, -4 }, { 15826, 10, -4 }, { 492, 10, -4 }, { 20843, 10, -4 }, { -20542, 10, -4 }, { -23892, 10, -4 }, { 18015, 10, -4 }, { -25045, 10, -4 }, { 1651, 10, -3 }, { -26637, 10, -4 }, { -19753, 10, -4 }, { -1435, 10, -3 }, { -9703, 10, -4 }, { 3331, 10, -4 }, { 12424, 10, -4 }, { 11041, 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 "00FF848900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 144003, 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 { 66, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype 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-223, 10, -2 }, { -1001, 10, -2 }, { -227, 10, -2 }, { 77, 10, -2 }, { -8, 10, -2 }, { -43, 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 { 1750787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4288, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 9, 15, 21, 13, 22, 10, 19, 14, 18, 16, 12, 23, 5, 17, 4, 11, 20, 7, 6, 3, 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 { "49", "1 -0.43", "11 0.01", "12 -0.04", "13 0.06", "14 0.49", "15 0.49", "16 -0.15", "17 0.14", "18 -0.05", "2 -0.57", "21 0.09", "22 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.63", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.01", "33 0.08", "34 0.09", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.08", "4 -0.28", "40 0.28", "41 0.28", "42 0.15", "45 0.15", "5 -0.57", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.36", "8 -0.3", "9 0.4" } }, { 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 { 104, 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 { "13", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "5 4 21 24 29 32 rings", "6 22 25 26 30 31 33 rings", "6 34 35 36 37 38 39 rings", "6 8 10 11 12 16 18 rings", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }