18677176 -OEChem-04162403323D 91 94 0 1 0 0 0 0 0999 V2000 4.9205 5.0241 0.6078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 5.2258 -2.5359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 0.4370 2.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1821 1.6119 -1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -4.3837 1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 1.1496 1.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 2.1059 0.9534 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -2.1378 0.9057 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 3.6483 -0.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 0.2664 0.6490 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2537 0.1086 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 1.3312 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 1.4692 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 1.9717 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -0.9669 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 1.2821 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 1.7857 2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 1.9263 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 1.5335 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 -1.8933 2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 -0.7056 2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 0.4519 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 2.8227 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 2.3527 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -3.4080 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 2.5946 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 1.6210 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 -3.5664 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 3.7431 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 2.7695 -2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -3.2570 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 3.8305 -1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 -3.4937 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -2.7316 -2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -3.2049 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -2.4427 -2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -3.4582 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -1.8814 -3.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -2.6792 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -2.6141 2.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 -4.9485 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 -2.8127 -4.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 -0.4778 -3.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -0.7770 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 -0.0628 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 2.2677 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 1.4294 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.8096 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 2.5005 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 1.6775 3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 3.0336 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -1.1571 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 -0.7692 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 1.5509 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 0.2094 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 0.7558 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 2.4527 3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -1.6794 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -2.7758 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 -0.9318 3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 -0.4450 3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4546 0.3383 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0449 -0.2365 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 0.0700 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 2.3974 3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 2.9579 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 3.8287 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 2.5522 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 0.8090 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -3.0094 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -4.6212 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 2.8207 -3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5122 4.0338 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 4.2541 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 -3.9197 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -2.5487 -3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 -3.1675 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 -1.7712 -4.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 -2.4548 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -2.8757 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -2.7626 3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -1.5483 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -5.3150 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 -5.5624 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 -5.1114 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 -2.4187 -5.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 -3.8121 -4.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -2.9207 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 0.2187 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -0.0850 -4.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 -0.4822 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 32 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 24 1 0 0 0 0 9 73 1 0 0 0 0 9 74 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 16 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 68 1 0 0 0 0 27 30 2 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 30 72 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 33 75 1 0 0 0 0 34 36 2 0 0 0 0 34 76 1 0 0 0 0 35 37 1 0 0 0 0 35 39 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 77 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 M END > 18677176 > 1.8 > 5 58 26 70 46 78 49 56 19 9 55 45 73 84 81 28 24 11 32 12 77 17 27 31 60 52 48 79 47 80 57 22 61 25 69 20 42 23 82 38 75 44 74 53 68 65 71 10 41 72 29 33 8 16 43 39 83 21 6 59 34 76 35 36 62 7 50 51 4 13 40 37 64 18 30 54 2 67 66 14 63 15 1 3 > 44 1 -0.18 10 0.42 12 0.27 13 0.27 14 0.27 15 0.3 16 0.27 17 0.27 18 0.33 19 -0.14 2 -0.18 20 0.3 21 0.28 24 0.57 25 0.57 26 -0.15 27 -0.15 28 0.2 29 0.18 3 -0.56 30 -0.15 31 -0.14 32 0.18 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 0.14 38 0.14 39 -0.15 4 -0.57 5 -0.57 6 -0.81 68 0.15 69 0.15 7 -0.81 72 0.15 73 0.37 74 0.37 75 0.15 76 0.15 79 0.15 8 -0.66 9 -0.8 > 13.4 > 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 donor 3 18 22 23 hydrophobe 3 37 40 41 hydrophobe 3 38 42 43 hydrophobe 6 19 26 27 29 30 32 rings 6 3 8 10 15 20 21 rings 6 31 33 34 35 36 39 rings 6 6 7 13 14 16 17 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 011CFDB800000005 > 124.4142 > 65.973 > 11421498 54 17758402155366976858 12156800 1 17686101483449550911 12608794 3 18043501994222822226 12788726 201 17841702204068954495 14114206 34 17621598745121553182 14932701 244 17401491940627464524 15274700 242 17902227055488779256 15484559 13 18341339894488910805 16067690 210 17113841028725711372 19311894 1 17115792670776603406 20764821 26 17768220750952507179 21223535 225 18196380428007456468 21304303 282 18052254300512734024 3493558 16 18188208835925305215 46939830 39 17681582258704796838 5080951 261 17270629055222736300 7226269 152 17329418962696735224 > 851.13 11.08 7.96 3.57 2.32 1.1 -2.71 -16.89 0.6 -0.87 -0.27 1.3 1.44 -4.39 > 1770.018 > 488.1 > 2 5 10 $$$$