70612396 -OEChem-03282419083D 51 52 0 1 0 0 0 0 0999 V2000 -1.2540 -0.4067 2.7759 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.7306 -0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 1.4708 -1.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -3.2003 0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 -0.3248 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 0.9795 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 -1.5292 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9908 1.1868 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 -1.3115 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7896 -0.0128 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 -0.5361 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 -0.5837 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -0.6839 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.9262 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 -1.1402 -0.5351 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7061 -0.7788 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -0.8787 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 0.0216 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 1.3653 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 2.5962 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -2.4541 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 2.9746 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 3.2681 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 3.6349 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -0.2254 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 1.8350 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2639 0.9759 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 -1.7122 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -2.4387 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3055 2.0890 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2101 1.3547 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 -1.2879 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8748 -2.1567 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6819 -0.0936 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8548 0.1425 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -0.6503 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -1.2378 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 -0.8168 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -0.9911 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -0.1647 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 0.1150 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 2.4140 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7512 3.4195 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 3.8557 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 2.1610 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 2.3958 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 4.0899 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 4.5286 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 3.8409 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 2.8181 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -3.5782 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 70612396 > 1 > 1 49 59 63 68 47 57 64 67 38 62 32 52 23 34 50 11 12 70 61 42 44 14 69 55 66 65 40 39 4 15 56 13 6 43 29 41 36 26 19 20 48 25 24 51 18 37 27 3 60 28 17 54 31 53 46 8 16 35 30 9 21 58 22 5 33 10 45 7 2 > 20 1 -0.18 11 -0.14 12 0.18 13 -0.15 14 -0.14 15 0.2 16 -0.15 17 -0.15 18 0.06 19 0.45 2 -0.65 20 0.06 21 0.66 3 -0.57 36 0.15 38 0.15 39 0.15 4 -0.57 5 0.14 51 0.5 > 9.2 > 7 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 2 4 21 anion 6 11 12 13 14 16 17 rings 6 5 6 7 8 9 10 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 043575AC00000001 > 39.3958 > 35.581 > 10366900 7 18114472235537585574 1100329 8 17979355253113832569 11405975 8 18336830805951014107 11578080 2 17532965837079962433 12166972 35 17846495894319694594 12403259 327 16806713170123087600 12592029 89 18197499734400637801 12633257 1 16444176698570327500 12730499 353 18264215875123153259 12788726 201 17903077733511317034 13009979 54 17559970830701222242 13533116 47 18408041831996885871 13583140 156 18337962306368707539 14251757 17 18408877434958897965 14866123 147 16391826316877846138 15210252 30 17968669335932350108 17349148 13 17489592221020751679 17844677 252 18411705361890818847 18186145 218 17530680987783285975 18681886 176 18343294843269372562 19930381 70 18338513144329406449 20600515 1 14979947099573955107 20832881 197 17969782969048097834 20905425 154 18341054025486323988 21033648 29 17385996257406438949 21041028 32 18267576915045062268 21344244 78 18269817766728900954 22289505 5 18410007736732160397 23227448 37 17984138433810513439 23402539 116 18127684929741079439 23559900 14 17967819361534510806 474 4 18194681690209161016 495365 180 18187082879703547258 5104073 3 18408046208731772923 70251023 43 18338806589449004274 7471813 234 18341045203786397998 7495541 125 18412824698908363095 9981440 41 17759238883467963377 > 478.17 9.73 3.74 1.47 11.07 2.21 -0.72 -1.58 2.25 -4.57 -0.57 0.09 -0.09 -0.04 > 971.159 > 278.4 > 2 5 10 $$$$