20801195 -OEChem-04252421403D 75 79 0 0 0 0 0 0 0999 V2000 7.3462 4.5238 1.6195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4478 3.1630 -0.2140 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 0.7510 0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 -2.0343 0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 -3.5991 -0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 1.6126 -1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 3.5367 -0.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -0.4131 -0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -1.7977 -0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 0.8153 -2.4998 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 0.7295 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 1.1948 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 1.8772 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 2.4670 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 3.1264 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 4.7606 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -1.6350 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -0.3045 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 5.1432 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8050 5.8865 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 -1.4910 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -2.9721 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -2.4375 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6209 -2.5378 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -3.3970 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 -1.0095 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -3.6833 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 -4.5899 1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 0.0063 -1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -4.8637 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -5.3119 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 -3.2548 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 -2.8343 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 0.2181 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 1.2475 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 -2.1365 3.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 1.8821 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 1.5934 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 2.4342 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 3.3339 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 0.4458 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 1.3915 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 0.4157 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 1.5669 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 2.1548 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4794 2.2447 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 2.7299 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 3.8927 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 2.9375 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5118 4.6064 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 -1.3664 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 -2.2107 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8314 4.5115 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 6.1657 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 5.1177 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 6.8489 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 5.9774 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 5.7632 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 -2.4569 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -1.6474 -2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -0.4826 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 -4.9507 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -5.4550 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 -6.2330 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -3.3617 -3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 -3.8947 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -2.2438 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -3.8135 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5525 -2.9670 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2865 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1813 -2.7290 3.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -1.9676 3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 -1.1534 3.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 0.8203 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 2.3768 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 37 1 0 0 0 0 2 40 1 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 33 1 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 10 29 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 28 62 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 36 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 34 70 1 0 0 0 0 35 37 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 40 2 0 0 0 0 39 75 1 0 0 0 0 M END > 20801195 > 1.2 > 1 73 34 54 80 60 48 69 21 67 79 74 19 40 65 33 63 24 9 68 45 16 41 12 29 28 31 14 15 70 57 44 22 38 13 27 18 20 75 6 47 76 5 59 56 62 17 72 77 71 23 58 8 35 30 11 61 39 42 55 7 53 26 49 78 64 2 3 46 51 66 32 4 25 37 43 36 52 50 10 > 41 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 17 0.36 18 0.71 2 -0.08 21 -0.24 22 -0.15 23 -0.15 24 0.66 26 0.44 27 -0.14 28 -0.15 29 0.11 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 0.28 34 -0.15 35 0.14 37 0.04 38 -0.15 39 -0.15 4 -0.43 40 0.16 5 -0.57 59 0.15 6 -0.02 62 0.15 63 0.15 64 0.15 7 -0.81 70 0.15 74 0.15 75 0.15 8 -0.66 9 0.05 > 12.2 > 11 1 10 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 1 9 cation 3 16 19 20 hydrophobe 5 2 37 38 39 40 rings 5 6 10 29 34 35 rings 5 9 21 22 23 25 rings 6 22 25 27 28 30 31 rings 6 7 11 12 13 14 15 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013D66AB00000001 > 76.4367 > 55.917 > 10074138 170 17760366995721034418 102385 1 18337668616542151095 10439779 11 18049717417764660512 10930396 42 17692788799142786288 11049842 53 18114761381979904924 11578080 2 18272376352067325883 13911987 19 17754750643060498583 14068700 686 18341333374353483223 14705955 166 18198049490526372928 14725015 67 18054777640410784857 15326921 28 18125701608644985984 15439362 3 18122615068403704392 16992779 147 18197509415089229289 16994733 274 16700917044422738194 18393751 57 18050856811921144970 19304152 47 18338239365739457320 21033648 29 18340772662748319164 283562 15 18266169707617923031 376196 1 18201719553165439460 469060 322 18120113898883463547 508180 173 17762076349453650454 9896288 288 18191021412654783418 9961470 85 18192705644724304565 9981440 41 18336542832509495274 > 785.5 13.66 9.5 2.21 9.8 2.12 0.41 21.1 6.6 -1.52 1.98 0.44 -0.42 4.42 > 1670.137 > 443.6 > 2 5 10 $$$$