14971677 -OEChem-04262423573D 68 72 0 0 0 0 0 0 0999 V2000 3.8004 -0.9258 2.4188 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 3.4904 1.3753 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 1.6237 -1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.6963 -3.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 -0.6398 -0.4779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 -1.9067 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 2.3734 1.8866 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 0.1302 2.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 1.9901 2.5828 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 0.6695 2.7516 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -1.8366 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 -2.6652 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -4.1053 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 -2.1550 -2.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 -0.6029 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -4.3324 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -1.5204 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -3.5592 1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 0.3167 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 0.5823 -2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 -2.2373 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 -0.2201 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -3.8129 3.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 -0.3538 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -1.6540 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 0.3631 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 0.2957 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 1.3191 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5893 0.2506 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 0.9825 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 1.2769 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 2.3004 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7851 0.0871 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 2.2792 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 2.8606 -1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7465 1.5507 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9617 0.6554 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 1.1736 1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9425 1.3872 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 3.8726 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -4.4665 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -4.7010 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -3.2355 -2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -1.7733 -3.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 -5.4051 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 -4.0423 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -2.4810 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -3.8605 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 -3.2520 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 0.3376 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -4.8760 3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -3.2557 3.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 -3.4926 3.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 -2.2275 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 1.3738 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 1.3468 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 1.2626 2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 3.0669 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8206 -0.4799 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 2.7028 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 3.2256 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 2.1222 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8930 0.5279 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8589 1.8288 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 3.5122 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 4.0261 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 4.8326 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 2.6603 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 34 1 0 0 0 0 3 20 1 0 0 0 0 3 35 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 38 2 0 0 0 0 8 10 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 68 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 36 2 0 0 0 0 30 38 1 0 0 0 0 31 34 2 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 37 1 0 0 0 0 33 59 1 0 0 0 0 35 40 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 39 1 0 0 0 0 36 62 1 0 0 0 0 37 39 2 0 0 0 0 37 63 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > 14971677 > 1.2 > 3 38 40 47 8 49 29 50 18 36 21 17 24 37 34 81 14 75 28 27 35 20 61 65 82 77 10 57 31 51 39 48 76 11 9 72 26 25 13 56 78 59 19 68 73 30 1 2 46 62 64 42 66 4 33 63 22 45 52 43 71 23 15 41 53 5 54 80 44 16 7 67 79 55 70 32 74 6 60 69 58 12 > 46 1 -0.18 10 -0.42 11 -0.18 12 0.11 13 0.18 14 0.32 15 -0.24 17 -0.14 19 -0.02 2 -0.18 20 0.81 21 -0.15 22 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 3 -0.43 30 0.05 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 0.28 36 -0.15 37 -0.15 38 0.46 39 -0.15 4 -0.57 49 0.15 5 0.59 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 62 0.15 63 0.15 64 0.15 68 0.27 7 -0.71 8 -0.23 9 0.57 > 11 > 9 1 23 hydrophobe 1 4 acceptor 1 6 acceptor 3 7 8 38 cation 5 5 6 11 12 15 rings 5 7 8 9 10 38 rings 6 17 21 22 24 25 26 rings 6 19 27 28 31 32 34 rings 6 29 30 33 36 37 39 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00E4731D00000003 > 116.346 > 45.673 > 10190108 129 18187930513570049590 12633257 1 17821729480687348415 12788726 201 17690291825063061439 13383668 90 8859610306603261928 13726171 33 17346331379549941977 14394314 77 17918001572835321905 14400156 162 17678433326718266266 14840074 17 18411136965386700996 15001296 14 18202003187988778359 15274700 34 16880503612330924691 16112460 7 18413386562504291864 17809404 112 18041859349567884131 19315092 285 18127410046943043832 20511986 3 18201714034053686949 208703 8 10809334555458293480 21792965 158 16127228182982053856 23559900 14 15865792746301893879 35225 105 17759565356964817947 42767 28 16774086184575768680 4616759 239 17471262512621043552 7288768 16 18337670927086681658 > 785.3 13.71 4.81 3.2 7.89 3.38 0.7 -13.33 5.7 -5 1.82 -0.26 0.61 -1.21 > 1700.102 > 433.7 > 2 5 10 $$$$