22997305 -OEChem-04262405083D 77 80 0 1 0 0 0 0 0999 V2000 -4.4032 -0.6061 -4.3498 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 0.1490 0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 -0.6623 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 3.1773 1.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5684 -1.0830 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 0.0064 1.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 -3.3658 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -5.0422 1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 0.0455 -0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 2.5481 -0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8858 0.5170 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 1.5709 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 -0.4977 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 0.9667 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -1.0451 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 3.3884 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 1.2645 -0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3605 3.7037 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 1.2908 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 0.1349 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 2.4050 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -0.5180 -0.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2676 1.7161 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 0.3489 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 2.2838 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 2.8955 2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 4.6483 2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 -0.1905 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -1.4595 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 2.3087 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -0.3422 -2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 1.6033 -2.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 0.2753 -3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -2.8403 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 -0.9244 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -3.6900 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3721 -1.7740 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 -3.1568 2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 -4.2114 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 -5.8391 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 1.0408 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6012 2.1903 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6207 2.2453 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 0.0111 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6606 -1.3314 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 1.7730 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 0.3913 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -1.6906 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -1.6569 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 1.2602 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 4.4603 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 4.2450 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 2.2289 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 1.2040 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -1.0933 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 1.3973 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 2.6705 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 1.9647 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 1.9685 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 3.6509 3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 2.6975 3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 5.4446 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6662 5.0358 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6672 4.4373 2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 3.3540 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 -1.3939 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6609 2.1148 -3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 0.1344 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 -1.5564 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 -1.3572 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -3.7544 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 -3.9862 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 -5.2599 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -4.0491 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 -5.6932 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 -5.6789 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 -6.8869 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 69 1 0 0 0 0 6 28 2 0 0 0 0 7 34 1 0 0 0 0 7 39 1 0 0 0 0 8 36 1 0 0 0 0 8 40 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 22997305 > 1.2 > 3 62 16 15 81 77 103 43 96 80 66 100 38 79 19 47 106 67 59 98 24 70 76 49 57 90 32 83 89 51 63 104 72 9 55 74 28 92 48 53 40 114 75 34 2 69 42 78 29 115 20 113 116 94 99 23 30 41 45 68 14 58 107 50 64 101 27 39 18 8 93 84 6 112 26 108 88 25 111 31 17 37 22 35 97 7 82 12 109 60 85 10 87 86 13 95 61 110 33 4 65 36 73 52 46 71 21 56 5 91 105 54 44 11 102 1 > 41 1 -0.18 10 -0.48 11 0.06 14 0.3 15 0.3 17 0.34 18 0.3 19 0.06 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 28 0.66 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 0.08 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 -0.65 6 -0.57 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.36 70 0.15 71 0.15 8 -0.36 9 -0.66 > 11 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 28 anion 4 16 25 26 27 hydrophobe 6 23 24 30 31 32 33 rings 6 29 34 35 36 37 38 rings 6 9 11 12 13 14 15 rings 7 2 10 17 21 22 23 24 rings > 40 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 015EE93900000003 > 149.7746 > 66.05 > 10290309 65 18187649050967564514 13690498 29 17750516350556244870 14659021 117 18059277842629099924 15064986 266 18343591733331568804 15274700 242 18197771116040698211 15361156 5 17987813904131164148 15513586 35 17558558147528729248 16114785 44 18130796616261595979 17980427 26 17689442590375562457 19319366 153 17907863903548563617 20505436 4 17771061597648344213 21756936 100 18341053995279095641 23523787 8 17680950168537182743 3380486 145 17626652057512996077 3383291 50 18343293786569637647 376196 1 15579181842891589181 4015057 19 18058714923073239568 4073 2 18341898468613767448 4409770 3 18187641427494883823 44802255 64 17241035509996432510 469060 322 17023199239709035801 484985 159 18334579061728862689 5080951 261 17967814963741064848 57527452 28 17822306691045198017 57527585 103 18338531801725531965 59755656 520 18337116648397859376 6691757 9 18334851672304569736 > 774 15.01 6.33 3.16 51 5.95 2.36 -1.17 1.11 -11.94 -5.26 -6.76 0.06 0.83 > 1640.089 > 432.2 > 2 5 10 $$$$