70702456 -OEChem-04262413093D 60 63 0 1 0 0 0 0 0999 V2000 1.3808 -1.7670 -0.8453 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 -1.9130 1.6704 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 -1.0415 -0.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1423 2.0758 -0.5677 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2029 0.2585 -0.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 0.4892 0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 -1.7875 -0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 -3.1517 1.7964 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 0.8681 -1.1132 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2610 -0.1872 0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3739 0.2944 -2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7443 -0.2382 -1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 -0.9528 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 0.2441 0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6330 -1.0030 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 1.6545 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 -0.8075 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 1.6995 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -0.6159 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 0.5206 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 -0.6693 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 2.8750 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -0.8444 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -2.3200 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 4.1455 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3855 -0.8398 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 5.0111 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1664 -1.9974 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 1.1629 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 0.2917 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 -0.5287 -2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 1.0470 -3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1736 -0.8696 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4325 0.6014 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -0.0106 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 1.9546 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 2.3958 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -1.8222 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -0.7004 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -1.9384 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5261 2.6344 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 2.6279 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 1.7018 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 2.3319 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 3.1573 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6396 1.1357 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -0.7633 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 -1.8073 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 4.7290 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 3.8874 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4276 -0.9126 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8705 0.1029 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 4.4733 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 5.3156 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 5.9161 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0499 -3.4168 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 -3.5404 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2041 -1.9758 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7312 -2.9588 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1728 -1.9393 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 3 40 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 20 1 0 0 0 0 6 21 2 0 0 0 0 7 15 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 70702456 > 1 > 2 51 71 87 80 25 73 70 50 90 96 48 67 79 49 92 89 60 34 58 62 94 57 86 105 22 101 95 44 39 75 97 88 77 8 103 53 19 108 107 78 54 99 104 35 47 74 93 76 18 42 36 84 102 69 65 9 5 6 106 26 32 46 31 98 17 81 40 37 82 15 83 24 55 85 28 41 59 68 10 91 43 56 16 52 21 7 66 33 23 61 12 29 30 64 27 72 63 38 3 20 13 45 11 100 1 14 4 > 27 1 -0.08 10 0.55 12 0.18 13 -0.14 14 0.27 15 0.05 17 0.18 18 0.18 19 -0.14 2 -0.08 20 0.05 21 0.46 22 0.27 23 0.27 24 0.46 3 -0.85 4 -0.9 40 0.4 41 0.36 46 0.36 5 -0.9 56 0.4 57 0.4 6 -0.57 7 -0.57 8 -0.88 9 0.27 > 9.6 > 14 1 27 hydrophobe 1 28 hydrophobe 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 8 donor 3 3 6 21 cation 3 7 8 24 cation 5 1 6 19 20 21 rings 5 2 7 13 15 24 rings 6 14 16 17 18 19 20 rings 6 9 10 11 12 13 15 rings > 28 > 1 > 2 > 0 > 0 > 0 > 1 > 4 > 0436D57800000002 > 21.2144 > 71.183 > 11007060 377 16588031234103115800 11315181 36 17967814946460793198 11646440 116 17847062199386268994 12166972 35 17676488397173801276 12236239 1 16200156533672112678 12741549 16 18060424651401818633 12788726 201 18268415851440039145 13073987 5 18339922615732214542 13631057 29 17822290223497298635 13782708 43 18333731338559915198 14713325 29 18341335487741435689 14849402 71 16127801020039893754 14955137 171 18195532725795282661 15183329 4 17967808303053656338 15439362 3 17480022986720088800 17093844 174 13542465375701741215 17844677 252 18410296921776410940 19489759 90 17240478130794876647 21236236 1 18270959047277815196 21267235 1 18410577301699861398 21927370 108 18040730168564821001 23559900 14 17968366922904752239 23845131 108 17761225319597937185 3418910 222 18335430114459320388 5104073 3 18340765932280956514 > 554.04 19.57 4.09 1.43 43.81 6.15 -0.17 -14.68 3.34 -6.67 2.64 -2.64 -0.3 1.23 > 1130.118 > 324.7 > 2 5 10 $$$$