5G3G_1p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 81 86 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.0052 -1.7179 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -6.8014 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -5.7161 4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -4.8454 5.4790 P 0 0 2 0 0 0 0 0 0 0 0 0 1.0723 -5.7433 6.6776 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9766 -4.2752 4.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.6332 5.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -2.6194 6.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2675 -2.8024 7.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.2221 6.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8856 -0.5663 6.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -0.7311 6.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.1254 8.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 -0.4546 8.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.5568 8.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -1.1310 8.5802 N 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 4.3115 -6.7714 -2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 -7.8972 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -7.4776 -0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -6.1927 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -9.1552 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 -9.2127 -3.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -8.0802 -4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -6.9056 -3.6117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -8.1690 -5.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -10.1626 -1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7035 1.0950 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9380 -0.3257 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8469 -0.1829 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 -1.8263 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 -0.3581 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -3.5533 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -4.0845 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 -5.5964 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -10.0643 -3.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 -9.0290 -5.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -7.3718 -5.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 1 0 0 0 0 20 27 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 24 29 2 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 57 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 54 60 1 0 0 0 0 60 64 1 0 0 0 0 60 61 1 0 0 0 0 61 68 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 65 70 2 0 0 0 0 44 71 1 0 0 0 0 44 72 1 0 0 0 0 44 73 1 0 0 0 0 50 74 1 0 0 0 0 50 75 1 0 0 0 0 56 76 1 0 0 0 0 56 77 1 0 0 0 0 64 78 1 0 0 0 0 66 79 1 0 0 0 0 69 80 1 0 0 0 0 69 81 1 0 0 0 0 1 31 1 0 0 0 0 1 43 1 0 0 0 0 1 59 1 0 0 0 0 M CHG 4 3 -1 8 -1 43 -1 47 -1 M END $$$$ 5T3T_1p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 79 82 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0133 1.7219 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1225 0.0968 -7.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 -0.3854 -8.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3847 -0.7748 -9.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4105 -1.2025 -10.1961 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 -1.2583 -9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -0.8911 -8.5191 N 0 0 0 0 0 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-3.5387 1.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -2.1456 1.2302 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7185 -1.7784 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.1108 1.2603 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4167 -1.3758 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 -3.5381 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.8200 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -1.3127 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -1.3234 0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 -0.5468 -1.0085 P 0 0 2 0 0 0 0 0 0 0 0 0 7.9462 -1.1753 -2.4021 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7604 0.9428 -1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7237 -0.6675 -0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7652 0.0044 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -6.0764 2.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 -9.4053 0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -8.2787 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 -8.6720 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 -7.0630 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -8.3585 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 -5.4252 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -4.0242 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 -3.5089 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 -1.7368 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4867 -0.2869 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7662 -0.3245 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5970 1.0806 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7268 -0.2304 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.9794 0.0231 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 9 28 2 0 0 0 0 7 29 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 42 43 1 0 0 0 0 43 48 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 56 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 52 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 60 63 1 0 0 0 0 63 64 1 0 0 0 0 46 65 2 0 0 0 0 44 66 2 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 45 70 1 0 0 0 0 48 71 1 0 0 0 0 56 72 1 0 0 0 0 56 73 1 0 0 0 0 58 74 1 0 0 0 0 58 75 1 0 0 0 0 64 76 1 0 0 0 0 64 77 1 0 0 0 0 64 78 1 0 0 0 0 1 27 1 0 0 0 0 1 57 1 0 0 0 0 1 79 1 0 0 0 0 M CHG 4 3 -1 22 -1 61 -1 79 -1 M END $$$$ 5T3T_2p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 79 82 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.0052 -1.7179 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 1.0476 9.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 -0.0753 8.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 -0.7061 8.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -1.7090 7.3075 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 -2.1061 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -1.5150 7.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -0.4971 8.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 -1.9686 6.5735 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3341 -3.0174 6.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -1.1556 7.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -1.3368 6.0875 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1500 -2.2889 6.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -1.3347 4.7158 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4017 -2.0543 4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -1.7627 5.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -0.0263 4.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -0.1830 6.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -0.2310 7.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 0.8355 7.8631 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.8091 2.2360 7.9922 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5600 0.8738 6.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 0.4028 9.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 1.0896 9.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -3.0115 5.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -0.3459 8.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 0.6374 10.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 1.5915 9.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 1.7261 9.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 -2.1458 7.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -0.0307 8.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -0.9755 4.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -2.6936 4.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 0.7652 6.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 -0.2728 5.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4308 0.6141 10.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9075 2.1298 10.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 1.0486 9.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -1.9077 0.0223 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9659 1.9198 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2518 0.5316 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5594 0.1722 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7914 -1.0760 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-OEChem-12120617123D CORINA 3.20 0003 11.05.2005 75 78 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0133 1.7219 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 1.1377 -9.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 0.4535 -9.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 0.8932 -7.7556 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.9996 2.2926 -7.9179 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7008 0.9376 -6.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -0.1717 -7.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -0.1176 -6.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -1.2714 -6.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2690 -2.2219 -6.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 -1.0778 -7.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.8935 -6.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2048 -2.9404 -6.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -1.7009 -5.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -1.2840 -4.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4775 -2.0125 -4.0531 H 0 0 0 0 0 0 0 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7.3099 -0.2570 2.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.1108 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.8200 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -2.5811 7.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.9770 7.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -2.4219 6.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -2.3816 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 -4.0661 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4663 -1.0726 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6824 -2.7493 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2754 2.0491 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2040 1.0956 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -2.7334 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.1799 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.9794 0.0231 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 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-OEChem-12120617123D CORINA 3.20 0003 11.05.2005 75 78 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.0052 -1.7179 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -6.8014 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -5.7161 4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -4.8454 5.4790 P 0 0 2 0 0 0 0 0 0 0 0 0 1.0723 -5.7433 6.6776 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9766 -4.2752 4.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.6332 5.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -2.6194 6.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2675 -2.8024 7.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.2221 6.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8856 -0.5663 6.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -0.7311 6.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.1254 8.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 -0.4546 8.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.5568 8.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -1.1310 8.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 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5C3G_1p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 78 82 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0133 1.7219 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 1.1377 -9.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 0.4535 -9.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 0.8932 -7.7556 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.9996 2.2926 -7.9179 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7008 0.9376 -6.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -0.1717 -7.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -0.1176 -6.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -1.2714 -6.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2690 -2.2219 -6.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 -1.0778 -7.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.8935 -6.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2048 -2.9404 -6.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -1.7009 -5.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -1.2840 -4.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4775 -2.0125 -4.0531 H 0 0 0 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2.7679 -1.9505 6.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -1.7821 5.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -3.0142 4.7660 P 0 0 2 0 0 0 0 0 0 0 0 0 5.0979 -3.9188 5.6491 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0179 -3.8342 4.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -2.4491 3.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -3.2896 2.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3653 -4.3326 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.8547 1.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9815 -3.7217 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -1.9729 0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 -2.5852 0.9774 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6058 -3.4109 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 -3.1110 2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4510 -1.5930 0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7857 -1.8509 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4290 -0.6088 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4719 0.3336 1.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3068 -0.2419 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8362 -0.5697 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4967 -1.7363 0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8137 -2.9154 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5066 -2.9650 0.6268 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5109 -4.0843 0.3229 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4380 0.4900 0.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.1108 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.8200 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -2.4219 6.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -2.5811 7.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.9770 7.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -2.3816 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 -4.0661 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 0.2721 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4617 -1.7346 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4758 -4.0637 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0387 -4.9312 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -2.7334 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.1799 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.9794 0.0231 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 24 27 1 0 0 0 0 22 28 2 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 53 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 58 1 0 0 0 0 54 55 1 0 0 0 0 55 62 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 59 64 2 0 0 0 0 48 65 1 0 0 0 0 65 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 53 70 1 0 0 0 0 53 71 1 0 0 0 0 58 72 1 0 0 0 0 60 73 1 0 0 0 0 63 74 1 0 0 0 0 63 75 1 0 0 0 0 65 76 1 0 0 0 0 65 77 1 0 0 0 0 1 20 1 0 0 0 0 1 66 1 0 0 0 0 1 78 1 0 0 0 0 M CHG 4 3 -1 8 -1 43 -1 78 -1 M END $$$$ 5A3A_1p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 79 84 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.0052 -1.7179 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -6.8014 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -5.7161 4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -4.8454 5.4790 P 0 0 2 0 0 0 0 0 0 0 0 0 1.0723 -5.7433 6.6776 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9766 -4.2752 4.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.6332 5.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -2.6194 6.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2675 -2.8024 7.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.2221 6.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8856 -0.5663 6.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -0.7311 6.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.1254 8.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 -0.4546 8.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.5568 8.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -1.1310 8.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 -0.9995 9.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 -1.0633 9.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 -1.2273 8.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 -1.2618 7.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1605 -0.9538 11.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -0.7955 12.1791 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -0.7413 12.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 -0.8393 11.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5431 -1.0091 11.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -1.3347 4.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -0.0263 4.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -7.5624 4.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -7.2331 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -6.4363 3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -3.2991 8.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -2.7064 9.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -1.3798 6.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -0.6117 13.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0403 -1.1246 10.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 -0.9323 11.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -1.8618 4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -1.8860 4.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -1.9077 0.0223 O 0 5 0 0 0 0 0 0 0 0 0 0 10.8959 0.0222 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8463 -0.6592 0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3034 -0.5802 0.8235 P 0 0 2 0 0 0 0 0 0 0 0 0 8.1398 -1.2390 2.2114 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8644 0.8991 0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3884 -1.3563 -0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -1.3773 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 -2.2001 -1.3518 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7980 -1.8232 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -3.5942 -1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 -4.3147 -2.0115 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1007 -4.2626 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -3.5907 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -2.1651 -1.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5003 -1.4241 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -1.8884 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 -5.7109 -1.5777 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 -6.7743 -2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 -7.9030 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 -7.4779 -0.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -6.1926 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 -9.1494 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -9.2015 -3.3177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -8.1126 -4.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 -6.9246 -3.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 -10.2961 -1.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8469 -0.1829 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7035 1.0950 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9380 -0.3257 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 -1.8263 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 -0.3581 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -3.5533 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -4.0845 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 -5.5952 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 -8.2000 -5.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -10.2452 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -11.1507 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 1 0 0 0 0 20 27 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 23 36 1 0 0 0 0 26 37 1 0 0 0 0 28 38 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 56 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 53 59 1 0 0 0 0 59 63 1 0 0 0 0 59 60 1 0 0 0 0 60 67 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 61 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 64 68 1 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 49 72 1 0 0 0 0 49 73 1 0 0 0 0 55 74 1 0 0 0 0 55 75 1 0 0 0 0 63 76 1 0 0 0 0 66 77 1 0 0 0 0 68 78 1 0 0 0 0 68 79 1 0 0 0 0 1 30 1 0 0 0 0 1 42 1 0 0 0 0 1 58 1 0 0 0 0 M CHG 4 3 -1 8 -1 42 -1 46 -1 M END $$$$ 5A3A_2p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 79 84 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0133 1.7219 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 1.1377 -9.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 0.4535 -9.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 0.8932 -7.7556 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.9996 2.2926 -7.9179 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7008 0.9376 -6.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -0.1717 -7.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -0.1176 -6.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -1.2714 -6.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2690 -2.2219 -6.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 -1.0778 -7.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.8935 -6.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2048 -2.9404 -6.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -1.7009 -5.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -1.2840 -4.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4775 -2.0125 -4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 0.0182 -4.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 -1.4327 -7.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 -2.1820 -7.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -1.3251 -8.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 -0.1200 -8.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 -0.1826 -7.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 -1.8409 -8.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 -3.1113 -8.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -3.8784 -7.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -3.4386 -7.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -1.0448 -8.9384 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7349 0.6574 -10.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 1.1006 -9.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 2.1768 -9.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 0.8308 -6.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -0.2027 -5.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 -2.6355 -4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -0.9141 -4.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 0.6360 -7.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 -4.9052 -7.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 -0.1191 -9.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -1.4124 -9.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -1.9505 6.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -1.7821 5.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -3.0142 4.7660 P 0 0 2 0 0 0 0 0 0 0 0 0 5.0979 -3.9188 5.6491 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0179 -3.8342 4.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -2.4491 3.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -3.2896 2.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3653 -4.3326 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.8547 1.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9815 -3.7217 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -1.9729 0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 -2.5852 0.9774 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6058 -3.4109 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 -3.1110 2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4510 -1.5930 0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7892 -1.8510 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4324 -0.6025 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4715 0.3352 1.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3075 -0.2435 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8303 -0.5710 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4761 -1.7206 0.5376 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8276 -2.8703 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5195 -2.9480 0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5186 0.6290 0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.1108 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.8200 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -2.5811 7.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.9770 7.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -2.4219 6.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -2.3816 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 -4.0661 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3668 0.2694 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3916 -3.7810 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0359 1.4615 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4837 0.6377 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -2.7334 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.1799 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.9794 0.0231 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 25 38 1 0 0 0 0 28 39 1 0 0 0 0 30 40 1 0 0 0 0 30 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 55 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 60 1 0 0 0 0 56 57 1 0 0 0 0 57 64 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 58 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 61 65 1 0 0 0 0 50 66 1 0 0 0 0 66 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 55 71 1 0 0 0 0 55 72 1 0 0 0 0 60 73 1 0 0 0 0 63 74 1 0 0 0 0 65 75 1 0 0 0 0 65 76 1 0 0 0 0 66 77 1 0 0 0 0 66 78 1 0 0 0 0 1 20 1 0 0 0 0 1 67 1 0 0 0 0 1 79 1 0 0 0 0 M CHG 4 3 -1 8 -1 45 -1 79 -1 M END $$$$ 5T3G_1p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 80 84 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.0052 -1.7179 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -6.8014 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -5.7161 4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -4.8454 5.4790 P 0 0 2 0 0 0 0 0 0 0 0 0 1.0723 -5.7433 6.6776 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9766 -4.2752 4.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.6332 5.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -2.6194 6.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2675 -2.8024 7.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.2221 6.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8856 -0.5663 6.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -0.7311 6.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.1254 8.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 -0.4546 8.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.5568 8.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -1.1310 8.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 -0.9998 9.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 -1.0630 9.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 -1.2271 8.5502 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 -1.2620 7.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 -0.9531 11.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 -0.7916 12.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 -0.7375 12.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 -0.8387 11.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -0.5724 13.3473 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3826 -1.0023 11.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -1.3347 4.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -0.0263 4.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -7.5624 4.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -7.2331 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -6.4363 3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -3.2991 8.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -2.7064 9.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 -1.3797 6.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 -0.7136 13.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -0.4961 14.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -0.5320 13.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -1.8618 4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -1.8860 4.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -1.9077 0.0223 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0712 -1.1914 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1763 -0.7197 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4247 0.5159 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6107 0.9170 -1.8091 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 0.1491 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3252 -1.0271 -1.5825 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1304 -1.4725 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -1.8410 -2.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2978 -2.1205 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 -3.0203 -1.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 -3.4628 -1.3518 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5852 -3.9910 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -2.1651 -1.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0415 -2.2426 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -1.0724 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -1.8884 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 -4.3638 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -5.5754 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -6.7575 0.8488 P 0 0 2 0 0 0 0 0 0 0 0 0 5.3242 -6.2536 2.2397 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3964 -7.1894 0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -8.0147 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -9.2613 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 0.5239 -3.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3645 1.2102 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8909 -1.7784 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4740 -0.3293 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4958 -1.8077 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7742 1.7624 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 -2.4199 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.3193 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 -0.6117 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4878 -3.8498 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -4.5957 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 -9.9529 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -9.1011 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 -9.6809 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 1 0 0 0 0 20 27 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 24 29 2 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 44 45 1 0 0 0 0 45 50 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 58 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 54 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 48 67 2 0 0 0 0 46 68 2 0 0 0 0 44 69 1 0 0 0 0 44 70 1 0 0 0 0 44 71 1 0 0 0 0 47 72 1 0 0 0 0 50 73 1 0 0 0 0 58 74 1 0 0 0 0 58 75 1 0 0 0 0 60 76 1 0 0 0 0 60 77 1 0 0 0 0 66 78 1 0 0 0 0 66 79 1 0 0 0 0 66 80 1 0 0 0 0 1 31 1 0 0 0 0 1 43 1 0 0 0 0 1 59 1 0 0 0 0 M CHG 4 3 -1 8 -1 43 -1 63 -1 M END $$$$ 5G3C_1p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 78 82 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0133 1.7219 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 1.1377 -9.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 0.4535 -9.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 0.8932 -7.7556 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.9996 2.2926 -7.9179 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7008 0.9376 -6.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -0.1717 -7.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -0.1176 -6.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -1.2714 -6.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2690 -2.2219 -6.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 -1.0778 -7.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.8935 -6.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2048 -2.9404 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0 0 0 0 0 0 0 0 0 1.6816 -2.6355 -4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -0.9141 -4.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 0.6383 -7.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -3.5075 -8.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4650 -5.5784 -7.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -5.7884 -6.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -1.9505 6.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -1.7821 5.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -3.0142 4.7660 P 0 0 2 0 0 0 0 0 0 0 0 0 5.0979 -3.9188 5.6491 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0179 -3.8342 4.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -2.4491 3.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -3.2896 2.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3653 -4.3326 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.8547 1.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9815 -3.7217 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -1.9729 0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 -2.5852 0.9774 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6058 -3.4109 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 -3.1110 2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4510 -1.5930 0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 -0.4526 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2887 0.4661 1.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4020 0.2790 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5657 -0.9053 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5787 -1.8322 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3910 1.2352 0.9688 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3099 -0.2570 2.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.1108 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.8200 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -2.5811 7.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.9770 7.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -2.4219 6.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -2.3816 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 -4.0661 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4663 -1.0726 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6824 -2.7493 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2754 2.0491 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2040 1.0956 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -2.7334 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.1799 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.9794 0.0231 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 31 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 25 39 1 0 0 0 0 27 40 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 56 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 57 62 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 60 63 1 0 0 0 0 58 64 2 0 0 0 0 51 65 1 0 0 0 0 65 66 1 0 0 0 0 43 67 1 0 0 0 0 43 68 1 0 0 0 0 43 69 1 0 0 0 0 56 70 1 0 0 0 0 56 71 1 0 0 0 0 61 72 1 0 0 0 0 62 73 1 0 0 0 0 63 74 1 0 0 0 0 63 75 1 0 0 0 0 65 76 1 0 0 0 0 65 77 1 0 0 0 0 1 20 1 0 0 0 0 1 66 1 0 0 0 0 1 78 1 0 0 0 0 M CHG 4 3 -1 8 -1 46 -1 78 -1 M END $$$$ 5G3C_2p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 78 82 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.0052 -1.7179 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -6.8014 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -5.7161 4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -4.8454 5.4790 P 0 0 2 0 0 0 0 0 0 0 0 0 1.0723 -5.7433 6.6776 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9766 -4.2752 4.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.6332 5.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -2.6194 6.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2675 -2.8024 7.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.2221 6.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8856 -0.5663 6.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -0.7311 6.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.1254 8.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 -0.4546 8.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.5568 8.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -1.1310 8.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -1.8357 7.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 -1.8587 8.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -1.1847 9.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 -0.4363 10.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -0.4271 9.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 -1.2155 9.8019 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -2.4635 6.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -1.3347 4.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -0.0263 4.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -6.4363 3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -7.5624 4.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -7.2331 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -3.2991 8.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -2.7064 9.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5602 0.1177 10.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 0.1350 10.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1827 -1.7310 9.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -0.7216 10.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -1.8618 4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -1.8860 4.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -1.9077 0.0223 O 0 5 0 0 0 0 0 0 0 0 0 0 10.8959 0.0222 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8463 -0.6592 0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3034 -0.5802 0.8235 P 0 0 2 0 0 0 0 0 0 0 0 0 8.1398 -1.2390 2.2114 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8644 0.8991 0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3884 -1.3563 -0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -1.3773 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 -2.2001 -1.3518 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7980 -1.8232 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -3.5942 -1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 -4.3147 -2.0115 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1007 -4.2626 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -3.5907 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -2.1651 -1.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5003 -1.4241 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -1.8884 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 -5.7109 -1.5777 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 -6.7714 -2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 -7.8972 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -7.4776 -0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -6.1927 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -9.1552 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 -9.2127 -3.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -8.0802 -4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -6.9056 -3.6117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -8.1690 -5.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -10.1626 -1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8469 -0.1829 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7035 1.0950 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9380 -0.3257 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 -1.8263 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 -0.3581 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -3.5533 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -4.0845 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 -5.5964 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -10.0643 -3.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 -9.0290 -5.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -7.3718 -5.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 22 25 1 0 0 0 0 20 26 2 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 54 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 51 57 1 0 0 0 0 57 61 1 0 0 0 0 57 58 1 0 0 0 0 58 65 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 62 67 2 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 47 71 1 0 0 0 0 47 72 1 0 0 0 0 53 73 1 0 0 0 0 53 74 1 0 0 0 0 61 75 1 0 0 0 0 63 76 1 0 0 0 0 66 77 1 0 0 0 0 66 78 1 0 0 0 0 1 28 1 0 0 0 0 1 40 1 0 0 0 0 1 56 1 0 0 0 0 M CHG 4 3 -1 8 -1 40 -1 44 -1 M END $$$$ 5T3C_1p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 77 80 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0133 1.7219 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 1.0455 -9.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -0.0875 -8.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1200 -0.7550 -8.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 -1.7662 -7.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -2.1369 -6.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 -1.5108 -7.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -0.4833 -8.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -1.9363 -6.5909 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2488 -2.9774 -6.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -1.0887 -7.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 -1.2517 -6.0976 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2148 -2.1880 -6.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -1.2840 -4.7261 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4607 -1.9980 -4.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -1.7476 -5.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 0.0182 -4.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -0.0704 -6.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -0.0862 -7.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 1.0152 -7.8489 P 0 0 2 0 0 0 0 0 0 0 0 0 2.7503 2.3991 -7.9626 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5377 1.0718 -6.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 0.6154 -9.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 1.3383 -9.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -3.0503 -6.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 -0.4186 -8.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 0.6492 -10.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9385 1.5628 -9.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 1.7440 -9.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 -2.2282 -7.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 0.0113 -8.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 -0.9827 -4.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -2.6904 -4.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 0.8621 -6.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -0.1492 -5.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4146 0.8803 -10.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 2.3726 -10.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 1.3135 -9.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -1.9505 6.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -1.7821 5.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -3.0142 4.7660 P 0 0 2 0 0 0 0 0 0 0 0 0 5.0979 -3.9188 5.6491 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0179 -3.8342 4.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -2.4491 3.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -3.2896 2.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3653 -4.3326 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.8547 1.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9815 -3.7217 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -1.9729 0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 -2.5852 0.9774 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6058 -3.4109 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 -3.1110 2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4510 -1.5930 0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 -0.4526 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2887 0.4661 1.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4020 0.2790 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5657 -0.9053 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5787 -1.8322 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3910 1.2352 0.9688 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3099 -0.2570 2.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.1108 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.8200 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -2.5811 7.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.9770 7.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -2.4219 6.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -2.3816 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 -4.0661 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4663 -1.0726 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6824 -2.7493 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2754 2.0491 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2040 1.0956 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -2.7334 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.1799 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.9794 0.0231 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 9 28 2 0 0 0 0 7 29 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 55 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 61 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 59 62 1 0 0 0 0 57 63 2 0 0 0 0 50 64 1 0 0 0 0 64 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 55 69 1 0 0 0 0 55 70 1 0 0 0 0 60 71 1 0 0 0 0 61 72 1 0 0 0 0 62 73 1 0 0 0 0 62 74 1 0 0 0 0 64 75 1 0 0 0 0 64 76 1 0 0 0 0 1 20 1 0 0 0 0 1 65 1 0 0 0 0 1 77 1 0 0 0 0 M CHG 4 3 -1 24 -1 45 -1 77 -1 M END $$$$ 5T3C_2p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 77 80 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.0052 -1.7179 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -6.8014 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -5.7161 4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -4.8454 5.4790 P 0 0 2 0 0 0 0 0 0 0 0 0 1.0723 -5.7433 6.6776 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9766 -4.2752 4.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.6332 5.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -2.6194 6.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2675 -2.8024 7.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.2221 6.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8856 -0.5663 6.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -0.7311 6.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.1254 8.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 -0.4546 8.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.5568 8.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -1.1310 8.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -1.8357 7.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 -1.8587 8.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -1.1847 9.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 -0.4363 10.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -0.4271 9.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 7.3252 -1.0271 -1.5825 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1304 -1.4725 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -1.8410 -2.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2978 -2.1205 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 -3.0203 -1.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 -3.4628 -1.3518 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5852 -3.9910 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -2.1651 -1.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0415 -2.2426 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -1.0724 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -1.8884 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 -4.3638 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -5.5754 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -6.7575 0.8488 P 0 0 2 0 0 0 0 0 0 0 0 0 5.3242 -6.2536 2.2397 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3964 -7.1894 0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -8.0147 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -9.2613 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 0.5239 -3.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3645 1.2102 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8909 -1.7784 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4740 -0.3293 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4958 -1.8077 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7742 1.7624 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 -2.4199 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.3193 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 -0.6117 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4878 -3.8498 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -4.5957 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -9.1011 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 -9.6809 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 -9.9529 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 22 25 1 0 0 0 0 20 26 2 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 41 42 1 0 0 0 0 42 47 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 55 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 51 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 45 64 2 0 0 0 0 43 65 2 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 44 69 1 0 0 0 0 47 70 1 0 0 0 0 55 71 1 0 0 0 0 55 72 1 0 0 0 0 57 73 1 0 0 0 0 57 74 1 0 0 0 0 63 75 1 0 0 0 0 63 76 1 0 0 0 0 63 77 1 0 0 0 0 1 28 1 0 0 0 0 1 40 1 0 0 0 0 1 56 1 0 0 0 0 M CHG 4 3 -1 8 -1 40 -1 60 -1 M END $$$$ 5A3C_1p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 77 81 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.0052 -1.7179 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -6.8014 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -5.7161 4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -4.8454 5.4790 P 0 0 2 0 0 0 0 0 0 0 0 0 1.0723 -5.7433 6.6776 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9766 -4.2752 4.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.6332 5.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -2.6194 6.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2675 -2.8024 7.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.2221 6.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8856 -0.5663 6.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -0.7311 6.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.1254 8.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 -0.4546 8.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.5568 8.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -1.1310 8.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -1.8357 7.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 -1.8587 8.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -1.1847 9.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 -0.4363 10.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -0.4271 9.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 -1.2155 9.8019 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -2.4635 6.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -1.3347 4.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -0.0263 4.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -6.4363 3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -7.5624 4.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -7.2331 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -3.2991 8.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -2.7064 9.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5602 0.1177 10.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 0.1350 10.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1827 -1.7310 9.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -0.7216 10.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -1.8618 4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -1.8860 4.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -1.9077 0.0223 O 0 5 0 0 0 0 0 0 0 0 0 0 10.8959 0.0222 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8463 -0.6592 0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3034 -0.5802 0.8235 P 0 0 2 0 0 0 0 0 0 0 0 0 8.1398 -1.2390 2.2114 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8644 0.8991 0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3884 -1.3563 -0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -1.3773 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 -2.2001 -1.3518 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7980 -1.8232 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -3.5942 -1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 -4.3147 -2.0115 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1007 -4.2626 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -3.5907 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -2.1651 -1.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5003 -1.4241 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -1.8884 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 -5.7109 -1.5777 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 -6.7743 -2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 -7.9030 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 -7.4779 -0.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -6.1926 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 -9.1494 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -9.2015 -3.3177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -8.1126 -4.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 -6.9246 -3.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 -10.2961 -1.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8469 -0.1829 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7035 1.0950 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9380 -0.3257 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 -1.8263 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 -0.3581 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -3.5533 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -4.0845 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 -5.5952 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 -8.2000 -5.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -10.2452 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -11.1507 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 22 25 1 0 0 0 0 20 26 2 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 54 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 51 57 1 0 0 0 0 57 61 1 0 0 0 0 57 58 1 0 0 0 0 58 65 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 59 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 62 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 47 70 1 0 0 0 0 47 71 1 0 0 0 0 53 72 1 0 0 0 0 53 73 1 0 0 0 0 61 74 1 0 0 0 0 64 75 1 0 0 0 0 66 76 1 0 0 0 0 66 77 1 0 0 0 0 1 28 1 0 0 0 0 1 40 1 0 0 0 0 1 56 1 0 0 0 0 M CHG 4 3 -1 8 -1 40 -1 44 -1 M END $$$$ 5A3C_2p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 77 81 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0133 1.7219 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 1.1377 -9.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 0.4535 -9.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 0.8932 -7.7556 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.9996 2.2926 -7.9179 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7008 0.9376 -6.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -0.1717 -7.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -0.1176 -6.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -1.2714 -6.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2690 -2.2219 -6.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 -1.0778 -7.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.8935 -6.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2048 -2.9404 -6.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -1.7009 -5.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -1.2840 -4.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4775 -2.0125 -4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 0.0182 -4.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 -1.4327 -7.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 -2.1820 -7.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -1.3251 -8.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 -0.1200 -8.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 -0.1826 -7.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 -1.8409 -8.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 -3.1113 -8.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -3.8784 -7.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -3.4386 -7.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -1.0448 -8.9384 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 1.1006 -9.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 2.1768 -9.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7349 0.6574 -10.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 0.8308 -6.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -0.2027 -5.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 -2.6355 -4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -0.9141 -4.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 0.6360 -7.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 -4.9052 -7.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 -0.1191 -9.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -1.4124 -9.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -1.9505 6.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -1.7821 5.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -3.0142 4.7660 P 0 0 2 0 0 0 0 0 0 0 0 0 5.0979 -3.9188 5.6491 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0179 -3.8342 4.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -2.4491 3.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -3.2896 2.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3653 -4.3326 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.8547 1.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9815 -3.7217 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -1.9729 0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 -2.5852 0.9774 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6058 -3.4109 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 -3.1110 2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4510 -1.5930 0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 -0.4526 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2887 0.4661 1.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4020 0.2790 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5657 -0.9053 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5787 -1.8322 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3910 1.2352 0.9688 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3099 -0.2570 2.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.1108 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.8200 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.9770 7.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -2.4219 6.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -2.5811 7.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -2.3816 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 -4.0661 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4663 -1.0726 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6824 -2.7493 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2754 2.0491 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2040 1.0956 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -2.7334 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.1799 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.9794 0.0231 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 25 38 1 0 0 0 0 28 39 1 0 0 0 0 30 40 1 0 0 0 0 30 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 55 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 61 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 59 62 1 0 0 0 0 57 63 2 0 0 0 0 50 64 1 0 0 0 0 64 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 55 69 1 0 0 0 0 55 70 1 0 0 0 0 60 71 1 0 0 0 0 61 72 1 0 0 0 0 62 73 1 0 0 0 0 62 74 1 0 0 0 0 64 75 1 0 0 0 0 64 76 1 0 0 0 0 1 20 1 0 0 0 0 1 65 1 0 0 0 0 1 77 1 0 0 0 0 M CHG 4 3 -1 8 -1 45 -1 77 -1 M END $$$$ 5T3A_1p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 79 83 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.0052 -1.7179 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -6.8014 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -5.7161 4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -4.8454 5.4790 P 0 0 2 0 0 0 0 0 0 0 0 0 1.0723 -5.7433 6.6776 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9766 -4.2752 4.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.6332 5.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -2.6194 6.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2675 -2.8024 7.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.2221 6.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8856 -0.5663 6.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -0.7311 6.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.1254 8.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6480 -0.4546 8.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.5568 8.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -1.1310 8.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 -0.9995 9.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 -1.0633 9.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 -1.2273 8.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 -1.2618 7.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1605 -0.9538 11.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -0.7955 12.1791 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -0.7413 12.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 -0.8393 11.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5431 -1.0091 11.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -1.3347 4.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -0.0263 4.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -7.2331 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -6.4363 3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -7.5624 4.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -3.2991 8.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -2.7064 9.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -1.3798 6.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -0.6117 13.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0403 -1.1246 10.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 -0.9323 11.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -1.8618 4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -1.8860 4.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -1.9077 0.0223 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0712 -1.1914 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1763 -0.7197 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4247 0.5159 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6107 0.9170 -1.8091 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 0.1491 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3252 -1.0271 -1.5825 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1304 -1.4725 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -1.8410 -2.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2978 -2.1205 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 -3.0203 -1.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 -3.4628 -1.3518 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5852 -3.9910 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -2.1651 -1.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0415 -2.2426 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -1.0724 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -1.8884 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 -4.3638 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -5.5754 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -6.7575 0.8488 P 0 0 2 0 0 0 0 0 0 0 0 0 5.3242 -6.2536 2.2397 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3964 -7.1894 0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -8.0147 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -9.2613 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 0.5239 -3.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3645 1.2102 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8909 -1.7784 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4740 -0.3293 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4958 -1.8077 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7742 1.7624 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 -2.4199 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.3193 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 -0.6117 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4878 -3.8498 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -4.5957 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -9.1011 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 -9.6809 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 -9.9529 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 1 0 0 0 0 20 27 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 23 36 1 0 0 0 0 26 37 1 0 0 0 0 28 38 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 43 44 1 0 0 0 0 44 49 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 57 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 53 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 47 66 2 0 0 0 0 45 67 2 0 0 0 0 43 68 1 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 46 71 1 0 0 0 0 49 72 1 0 0 0 0 57 73 1 0 0 0 0 57 74 1 0 0 0 0 59 75 1 0 0 0 0 59 76 1 0 0 0 0 65 77 1 0 0 0 0 65 78 1 0 0 0 0 65 79 1 0 0 0 0 1 30 1 0 0 0 0 1 42 1 0 0 0 0 1 58 1 0 0 0 0 M CHG 4 3 -1 8 -1 42 -1 62 -1 M END $$$$ 5T3A_2p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 79 83 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0133 1.7219 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 1.0455 -9.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -0.0875 -8.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1200 -0.7550 -8.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 -1.7662 -7.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -2.1369 -6.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 -1.5108 -7.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -0.4833 -8.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -1.9363 -6.5909 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2488 -2.9774 -6.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -1.0887 -7.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 -1.2517 -6.0976 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2148 -2.1880 -6.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -1.2840 -4.7261 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4607 -1.9980 -4.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -1.7476 -5.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 0.0182 -4.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -0.0704 -6.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -0.0862 -7.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 1.0152 -7.8489 P 0 0 2 0 0 0 0 0 0 0 0 0 2.7503 2.3991 -7.9626 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5377 1.0718 -6.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 0.6154 -9.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 1.3383 -9.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -3.0503 -6.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 -0.4186 -8.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 0.6492 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0 0 0 4.9815 -3.7217 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -1.9729 0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 -2.5852 0.9774 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6058 -3.4109 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 -3.1110 2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4510 -1.5930 0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7892 -1.8510 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4324 -0.6025 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4715 0.3352 1.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3075 -0.2435 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8303 -0.5710 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4761 -1.7206 0.5376 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8276 -2.8703 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5195 -2.9480 0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5186 0.6290 0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.1108 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.8200 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -2.5811 7.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.9770 7.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -2.4219 6.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -2.3816 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 -4.0661 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3668 0.2694 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3916 -3.7810 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0359 1.4615 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4837 0.6377 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -2.7334 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.1799 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.9794 0.0231 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 9 28 2 0 0 0 0 7 29 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 55 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 60 1 0 0 0 0 56 57 1 0 0 0 0 57 64 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 58 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 61 65 1 0 0 0 0 50 66 1 0 0 0 0 66 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 55 71 1 0 0 0 0 55 72 1 0 0 0 0 60 73 1 0 0 0 0 63 74 1 0 0 0 0 65 75 1 0 0 0 0 65 76 1 0 0 0 0 66 77 1 0 0 0 0 66 78 1 0 0 0 0 1 20 1 0 0 0 0 1 67 1 0 0 0 0 1 79 1 0 0 0 0 M CHG 4 3 -1 24 -1 45 -1 79 -1 M END $$$$ 5A3T_1p -OEChem-12120617123D CORINA 3.20 0003 11.05.2005 79 83 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0212 1.7157 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0133 1.7219 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8567 2.1210 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1225 0.0968 -7.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 -0.3854 -8.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3847 -0.7748 -9.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4105 -1.2025 -10.1961 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 -1.2583 -9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -0.8911 -8.5191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 -0.4465 -7.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -0.9632 -8.0848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7862 -0.3167 -8.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 -0.5907 -6.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -1.1550 -6.2506 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7924 -0.5392 -6.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -2.5501 -6.9114 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0386 -2.7836 -7.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -2.4205 -8.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -3.5494 -6.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -4.7910 -5.5111 P 0 0 2 0 0 0 0 0 0 0 0 0 0.7628 -5.6994 -6.7117 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7194 -4.2626 -4.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -5.6367 -4.4200 O 0 0 0 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0 0 0 0 0 5.1473 -6.1992 -2.3741 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2065 -7.0977 -1.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -5.5240 0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 -4.2961 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -3.4083 1.2302 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5060 -3.9465 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9685 -2.9664 1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1047 -1.7946 1.8786 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2342 -2.0836 2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 -1.0234 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.1108 1.2603 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9594 -2.1951 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.8200 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2373 -0.9800 1.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 -0.0882 2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9304 0.4505 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7725 -0.1295 0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7829 -0.9733 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8128 1.4063 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6760 1.7545 3.1548 N 0 0 0 0 0 0 0 0 0 0 0 0 8.73