67196458 -OEChem-04262405593D 63 66 0 1 0 0 0 0 0999 V2000 -0.1061 -1.5914 2.3263 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2997 -0.1413 -2.3663 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 -1.8367 2.5063 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 2.4468 -1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 2.3193 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 -0.2694 0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 1.3992 -0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 1.1650 -0.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8731 0.6656 0.4148 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9462 -0.2365 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7401 -1.5719 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 -1.6626 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3727 1.3200 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 0.0863 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -0.9403 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 2.4370 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -0.5974 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 0.7427 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 1.6939 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 1.9688 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 1.2661 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 3.4706 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 3.2173 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 -1.6543 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 0.7314 -1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 0.3541 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 1.1132 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 -2.1720 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 -2.1529 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3096 0.0483 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 -0.7107 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 -0.8636 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -3.1882 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -3.1693 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -3.6870 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 1.4260 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 -0.3526 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9646 0.1468 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 -1.5568 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 -2.4124 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 -2.2365 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 -2.1526 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3357 0.6379 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3989 1.6819 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -1.9906 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 2.8497 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 2.7567 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 4.1940 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 3.0954 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 4.0443 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 4.1349 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 3.5140 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 2.6448 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -0.0655 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 0.3735 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 1.5404 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 0.4504 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 1.8077 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -1.7769 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -1.6947 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -3.6033 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -3.5599 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -4.4782 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 46 1 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 47 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 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 28 1 0 0 0 0 24 29 2 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 29 34 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 67196458 > 1 > 1 35 75 28 45 64 32 52 47 42 49 65 41 61 76 24 63 19 51 37 20 54 71 72 40 66 50 57 5 29 21 59 69 14 78 39 38 31 36 43 17 55 22 77 68 44 7 67 48 53 74 62 73 18 16 34 33 12 13 15 58 46 4 25 60 10 6 70 27 56 26 3 9 11 23 30 2 8 > 39 1 -0.18 12 0.37 13 0.28 14 0.41 15 -0.15 16 0.2 18 0.12 19 0.16 2 -0.18 20 0.57 21 -0.14 25 0.3 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.18 30 0.18 31 0.18 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.68 45 0.15 46 0.4 47 0.15 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 -0.48 9 0.37 > 8 > 9 1 4 acceptor 1 4 donor 1 5 acceptor 3 16 22 23 hydrophobe 3 6 7 14 cation 5 6 9 10 11 12 rings 6 21 26 27 30 31 32 rings 6 24 28 29 33 34 35 rings 6 7 14 15 17 18 19 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0401562A00000001 > 147.3136 > 45.671 > 10119406 146 18341903931448977062 11007060 377 18334019384936601456 11135926 11 18337102351316582725 11488393 25 17558278622024124079 11513181 2 17986675861808658183 11578080 2 17273119435657360954 11607047 403 15043801430946435895 12128747 34 18040443204535705498 12156800 1 16330694012493636227 12788726 201 18059860553832662040 131258 38 17032201165018952579 13140716 1 18125442153047047474 13811026 1 18333730234684540499 14068700 675 17988913497173608849 14787075 74 18272930514080075337 14790565 3 18338518522013518060 14856354 85 17989485255487081527 15183329 4 18272933830290635590 17492 54 18340196471405014383 17980427 23 18041857133344303397 19958102 18 18060143128548127070 20197701 30 18338793395356404294 20775438 99 15900328728542460727 21796203 349 17978825555223836001 23559900 14 18187080710977651953 23569943 247 17058384570225071886 3383291 50 18342171146949648226 392239 28 18342187669482471505 4258327 124 17895204350231367652 4403749 210 18339068316287413528 469060 322 13973414603127309579 484989 97 18122051264638073335 5171179 24 17626405431875298934 6009941 240 17312818286162006171 70251023 43 17331389282685374151 7226269 152 18408603694790577859 9896288 288 17844534301172617953 > 699.21 15.06 3.9 1.88 19.54 0.34 -0.26 -1.63 0.4 -2.26 0.08 -2.62 0.62 -0.44 > 1484.436 > 394 > 2 5 10 $$$$