67561910 -OEChem-03282421293D 62 66 0 0 0 0 0 0 0999 V2000 6.6740 -2.9486 1.1342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -2.7915 1.1251 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 1.0682 -2.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -2.5532 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 2.9128 0.3151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 2.0115 -0.8834 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -0.7408 -0.6865 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 2.5645 0.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -2.3970 0.5705 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 2.7085 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 4.0024 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 1.8177 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 3.7339 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 1.6219 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 2.7089 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 2.3637 2.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 3.9643 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 1.2401 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 0.6103 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 1.2318 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -1.0082 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3711 0.2197 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -1.7444 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 -2.2307 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 0.2304 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 -2.0122 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 -2.1952 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 -0.9849 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -1.9094 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -2.2599 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -2.3282 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -2.0540 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 -2.2265 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -2.6259 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 2.9667 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 4.5884 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 4.6176 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 2.2836 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 0.8431 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 4.7097 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 3.2674 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 1.0115 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 1.0474 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 1.8915 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 2.0554 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 3.2212 3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 1.5396 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 2.0279 3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 4.8249 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 4.2462 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 3.7806 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -1.4145 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -2.6760 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 -3.1815 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8813 1.1651 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 2.9664 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 3.2420 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 -3.1274 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9049 -0.9828 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -1.6236 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.7418 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 -2.0635 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 31 1 0 0 0 0 2 34 1 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 45 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 M END > 67561910 > 1.2 > 1 34 6 61 93 99 5 10 87 89 59 45 27 32 49 91 29 38 19 77 86 97 94 85 11 83 2 20 36 39 84 55 78 71 73 63 81 22 57 50 80 51 100 3 62 92 16 101 30 40 33 18 17 47 43 13 48 68 26 98 70 12 66 21 74 31 53 56 60 28 37 9 69 79 58 96 65 23 75 64 72 46 52 15 42 24 95 44 8 67 54 35 14 25 90 88 4 41 76 7 82 > 39 1 -0.12 10 0.3 13 0.27 14 0.27 15 0.27 18 0.71 19 -0.24 2 -0.08 20 0.08 21 -0.15 23 0.44 24 -0.15 25 -0.15 26 0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 0.04 32 -0.15 33 -0.15 34 0.16 4 -0.02 45 0.37 5 -0.81 54 0.15 55 0.15 56 0.4 57 0.4 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.05 8 -0.88 9 -0.41 > 8.2 > 13 1 3 acceptor 1 5 cation 1 6 donor 1 7 cation 1 8 cation 1 8 donor 1 9 acceptor 3 15 16 17 hydrophobe 5 2 31 32 33 34 rings 5 4 9 26 29 30 rings 5 7 19 20 21 22 rings 6 21 22 24 25 27 28 rings 6 5 10 11 12 13 14 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0406E9B600000001 > 48.4025 > 66.064 > 11421498 54 17896600566653041202 12156800 1 16626904329784446752 12166972 35 17168440272374748206 12422481 6 18262502818784887849 12788726 201 18193848037969708814 12925494 130 18339647729425630185 13140716 1 18336546002052681549 13383661 66 11893629973071631944 14040221 10 17128775359846626505 14363568 33 18412256234406623616 14849402 71 18337963397437703938 14955137 171 18199199403125713174 15064986 96 18265312027970712985 15927050 60 17905065980935763582 21033648 29 17630876110899955947 23559900 14 18333455335655765551 392239 28 18042981877661985994 4112364 45 16917068880069949435 469060 322 17827376392540906824 5776283 40 17831887981019471588 6287921 2 18340764961243937003 6371380 46 18048587119654129861 6823239 73 18186799153979182001 > 668.78 12.64 5.77 2.08 3.31 4.08 -0.16 -9.6 -7.6 -7.69 -1.29 -0.24 1.03 2.17 > 1432.889 > 375.4 > 2 5 10 $$$$