59215864 -OEChem-04232407123D 76 80 0 1 0 0 0 0 0999 V2000 -5.8759 1.0895 2.8536 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 -1.0774 2.9830 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4738 0.0342 1.8354 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 1.4716 -3.3017 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7508 1.9268 -2.8301 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 2.9816 -1.8112 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8523 -0.1043 -0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -2.5882 -1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5649 0.1060 -0.2771 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -0.4918 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -2.0442 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 -1.5444 0.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 0.9407 0.5701 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7120 1.3439 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 0.2012 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 -0.6647 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0644 1.3890 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -1.4014 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9244 0.3577 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 -0.7583 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 0.3280 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 0.0784 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -1.2313 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 -2.6316 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 -2.2478 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 -2.2521 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 1.1990 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 -1.4073 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 -3.7344 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 -3.2948 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -1.1463 1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 1.8213 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 -0.4211 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 -1.2805 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 1.6530 1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 0.6919 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 -0.1674 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 0.8187 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 2.8975 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 1.3620 -2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 2.7294 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 3.3517 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1391 -0.0309 2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 1.7469 -2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 1.8141 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7464 0.5840 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4485 2.2988 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 0.9208 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7798 -0.5517 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6735 -1.3606 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6658 0.0472 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8852 1.1345 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2424 2.3670 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -1.8079 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -2.2441 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 1.3467 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -3.2929 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -4.2384 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 -3.4346 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 -4.5035 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 -2.6737 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 -3.5203 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 -4.2415 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -0.2999 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -0.8683 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -1.9637 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 -0.5035 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -2.0354 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 1.1940 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 1.6868 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 3.3950 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 1.4464 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.3269 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 1.9677 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 3.0851 2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 4.1897 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 5 44 1 0 0 0 0 6 44 1 0 0 0 0 7 19 2 0 0 0 0 8 26 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 20 2 0 0 0 0 11 25 1 0 0 0 0 12 23 1 0 0 0 0 12 26 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 14 17 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 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 57 1 0 0 0 0 27 32 1 0 0 0 0 27 35 2 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 39 2 0 0 0 0 32 40 1 0 0 0 0 33 36 1 0 0 0 0 33 67 1 0 0 0 0 34 37 2 0 0 0 0 34 68 1 0 0 0 0 35 41 1 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 36 44 1 0 0 0 0 37 38 1 0 0 0 0 37 43 1 0 0 0 0 38 70 1 0 0 0 0 39 42 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 42 2 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > 59215864 > 1.2 > 1 28 32 48 44 27 43 46 18 36 35 26 21 34 5 30 37 38 29 24 45 16 11 13 41 3 17 22 14 42 31 10 6 9 23 49 40 2 7 12 33 47 20 4 19 15 39 25 8 > 48 1 -0.34 10 -0.84 11 -0.62 12 -0.48 13 0.3 15 0.37 16 0.3 17 0.06 18 0.37 19 0.57 2 -0.34 20 0.41 21 -0.15 23 0.12 24 0.2 25 0.16 26 0.57 28 -0.14 3 -0.34 31 0.3 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.14 38 -0.15 39 -0.15 4 -0.34 40 0.14 41 -0.15 42 -0.15 43 1.16 44 1.16 5 -0.34 56 0.15 57 0.15 6 -0.34 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 75 0.15 76 0.15 8 -0.57 9 -0.66 > 9.2 > 9 1 7 acceptor 1 8 acceptor 3 10 11 20 cation 3 24 29 30 hydrophobe 5 9 13 14 17 19 rings 6 11 20 21 22 23 25 rings 6 27 32 35 39 41 42 rings 6 28 33 34 36 37 38 rings 6 9 10 13 15 16 18 rings > 44 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03878FF800000001 > 165.234 > 45.759 > 10165383 225 18409446973913793159 10290309 65 18262236604091574635 11135926 11 18273495667652542910 11505856 67 17486778476466514568 12082328 90 17060338547651210366 12104220 1 18060424598828774976 12107698 1 16950573198892757613 12788726 201 17986943064212670554 13383668 251 18267859669953623857 13726171 33 18043808676611292425 13782708 43 11314297314382629448 14394314 77 18273220797939446912 14856354 85 17313110786673356091 15145343 4 18200301243696765816 15274700 242 18264487282675384867 15276724 80 18202284663376757310 15328829 1 18040434370177717634 16087824 20 18271532996795612417 18608769 82 18202280334471664440 19315958 150 17202783513308782683 19958102 18 18269275664921430158 20766409 102 18195250138612972756 21814621 53 17313941901346623154 23559900 14 18200583800477363448 5265222 85 18264478487031287973 57527358 35 14619642667122329291 5776283 40 18265033770547590285 7226269 152 18411695482859357202 > 830.19 22.32 3.52 2.37 50.53 0.59 0.47 -4.09 -2.99 -3.72 0.45 -5.1 -1.12 2.07 > 1813.882 > 454 > 2 5 10 $$$$