26967087 -OEChem-03282411583D 53 52 0 1 0 0 0 0 0999 V2000 9.9226 1.4664 1.2522 Br 0 0 0 0 0 0 0 0 0 0 0 0 -10.6912 0.5986 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6783 -1.1838 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 -0.3809 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 0.3219 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 0.4049 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.5038 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -0.3271 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 0.2366 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 0.4598 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 -0.5738 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 -0.2619 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 0.1849 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7743 0.5252 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2670 -0.5795 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0618 -0.2094 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5869 0.1526 -0.1634 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3173 0.5926 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7632 -0.8151 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6011 -0.1083 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 -1.3355 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -0.6321 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 0.5573 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 1.2793 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 1.3723 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 0.6201 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -0.7213 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -1.4658 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -1.2957 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -0.5400 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 0.4369 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4848 1.2075 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 0.6597 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 1.4345 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -1.5356 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -0.7922 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 -0.4611 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5422 -1.2369 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9762 1.1481 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 0.4106 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 1.4926 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7961 0.7402 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 -1.5091 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2038 -0.8851 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0970 -1.1812 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0487 -0.4208 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 0.7193 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2933 1.5572 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3440 0.7741 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8523 -1.3679 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6465 -1.5443 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7081 -0.2859 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5278 0.1447 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 53 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 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 19 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 M END > 26967087 > 1.4 > 1 4 41 52 32 2 104 67 69 33 85 96 17 40 56 36 23 26 102 70 75 81 51 28 93 62 98 55 87 48 59 18 60 100 105 35 13 43 57 8 45 68 19 109 82 77 89 7 76 84 101 20 39 42 111 103 30 16 31 64 34 73 27 22 21 106 66 110 53 29 72 12 25 80 37 47 99 94 11 3 24 58 107 6 38 86 61 10 5 14 63 65 88 95 78 71 46 83 79 91 9 15 44 50 74 49 97 54 108 92 90 > 7 1 -0.23 17 0.23 18 0.06 2 -0.65 20 0.66 3 -0.57 53 0.5 > 15 > 5 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 1 17 19 hydrophobe 3 2 3 20 anion > 20 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 019B7C2F00000001 > 5.2312 > 26.377 > 106641 1 18411981368693543412 14251764 46 18410856559639796078 14251920 1 18410575076073150831 14344974 52 18059570334486860643 14428016 248 16271931527420062040 15061470 23 18412261727301134009 15510794 2 18408609149631509562 155225 1 17418089954461168736 20812841 46 18272365392081348384 21362267 2 18200858665516184856 21362267 313 17314217878997264256 21792934 111 18334574668684921332 232437 2 17894349977375937267 23521765 1 18341895186077098463 23528940 14 18261961856384129787 23581129 1 18409449180461269015 33684 2 18410575080368111630 59521270 166 15791725292737964183 67123 10 18410293609691649534 8209 1 18187083949229103022 > 405.79 48.43 0.99 0.77 14.42 0.23 -0.08 3.1 -6.67 -1.74 -0.18 -0.21 0.07 1.45 > 727.781 > 262.3 > 2 5 10 $$$$