12082847 -OEChem-04182422273D 80 83 0 1 0 0 0 0 0999 V2000 4.3945 1.0197 -4.3086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 -0.1077 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -0.1441 -1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.9928 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8888 1.8874 1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9606 0.4945 -0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 1.8791 1.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 4.6405 1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 -1.1850 -0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -2.4489 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4921 -0.6967 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 0.2928 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 -1.4928 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -0.4177 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 -2.1661 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4603 0.0319 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -1.4988 -0.3595 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4465 -0.9764 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 -3.0570 1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -1.8351 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -3.5007 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -2.3660 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 0.3676 -0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7446 -1.5779 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -0.2244 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 -1.8605 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -2.6297 2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -4.2160 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5053 0.7919 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 1.8866 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -2.0701 -1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 0.5549 -2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -1.2701 -2.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 2.5682 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 0.0360 -3.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 2.5939 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 3.9606 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 3.9862 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 4.6696 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 2.0342 3.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 5.0389 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0621 -1.4051 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 0.8100 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 1.0624 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9281 -0.8202 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -2.2533 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 -1.1221 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 0.3158 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9272 -2.9171 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -2.6907 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9776 -0.6777 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9024 0.7329 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -1.7189 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -2.8934 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 -1.6249 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 -3.9735 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -4.3194 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 0.0241 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 -1.6178 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -2.0848 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -0.9513 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -1.7321 2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 -3.4344 3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -2.3852 3.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 -3.9213 3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -4.5440 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -5.0791 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -3.0962 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 1.5879 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -1.6888 -3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 2.0873 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5714 2.4074 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 4.5387 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 5.7544 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 1.0781 3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 2.2963 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 2.7856 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 5.5519 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 4.1660 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 5.7297 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 72 1 0 0 0 0 6 29 2 0 0 0 0 7 34 1 0 0 0 0 7 40 1 0 0 0 0 8 37 1 0 0 0 0 8 41 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 29 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 32 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 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 30 34 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 35 2 0 0 0 0 32 69 1 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 34 37 1 0 0 0 0 36 38 2 0 0 0 0 36 71 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 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 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 M END > 12082847 > 1.2 > 1 56 18 26 30 36 13 53 41 5 7 55 50 44 29 58 37 33 17 57 39 20 54 21 23 11 42 59 43 46 49 38 32 45 48 9 6 47 35 8 52 40 31 22 2 14 24 15 16 28 12 3 51 19 34 4 25 27 10 > 41 1 -0.18 10 -0.48 14 0.3 15 0.3 16 0.06 17 0.34 18 0.57 2 -0.56 20 0.06 21 0.3 22 0.57 23 0.57 24 0.12 25 -0.14 29 0.66 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.18 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.57 40 0.28 41 0.28 5 -0.65 6 -0.57 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.15 72 0.5 73 0.15 74 0.15 8 -0.36 9 -0.66 > 12 > 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 29 anion 4 19 26 27 28 hydrophobe 6 24 25 31 32 33 35 rings 6 30 34 36 37 38 39 rings 6 9 11 12 13 14 15 rings 7 2 10 17 22 23 24 25 rings > 41 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00B85E9F00000001 > 149.2902 > 66.067 > 10169797 241 18413103935927791437 10305334 12 17689977348469758080 11093857 5 17755596175823186643 11115154 58 18057911085198524356 11456790 92 18115313246844281169 11763715 3 18194121820596825258 12741549 16 16486696845405882714 12788726 201 18192439571858650014 13009979 54 18044933459852790910 14118638 360 11458422437050708887 14400156 260 18267319654878253793 15001296 14 18343584066899107881 15420108 30 17772170167166286950 15439362 3 17986677189169693532 17980427 26 18195511817425325958 19301679 30 17977096860346390011 21133410 230 18341325597185971096 22122407 14 18270979968632830537 3411729 13 18200024183133421680 3552219 110 17897431819456429554 376196 1 17411053251008676496 394071 54 18202560691907688251 513532 50 18201156650172146302 57527293 21 17416093180762443742 > 794.58 17.27 6.11 3.07 59.3 5.83 1.72 -0.28 -1.66 -10.93 -4.72 -6.58 -0.1 -0.61 > 1674.975 > 446.1 > 2 5 10 $$$$