56835578 -OEChem-04192412203D 77 81 0 1 0 0 0 0 0999 V2000 2.7179 3.8514 -1.0513 S 0 0 2 0 0 0 0 0 0 0 0 0 4.5988 -6.1455 -0.2461 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 4.8843 -1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 -0.3505 -0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 2.3694 2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 2.9593 0.0439 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1002 0.4071 0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 0.8371 0.3864 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2655 -1.4155 -0.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 1.5220 -0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0708 1.3929 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 3.5737 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 2.5786 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 1.1360 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 4.6896 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 0.3326 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 2.7034 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 0.7655 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 1.5863 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 3.6288 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 5.6437 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 5.4693 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -0.9617 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 1.6263 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 0.3932 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 0.4537 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3366 -1.0986 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -1.0385 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 -1.6949 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -1.4804 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5260 -2.8368 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 -2.9467 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -2.7322 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -3.4653 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -3.7078 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -4.5777 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -3.5697 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 -5.3096 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -4.3017 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 -5.1715 1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 0.9413 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 3.6822 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 4.5111 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 1.8734 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 0.2407 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 3.6284 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 0.4679 -2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 1.5604 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 2.9666 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 2.9993 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 4.1105 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 6.4191 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 5.1104 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 6.1494 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 5.9597 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 4.9042 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 6.2945 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9109 0.9856 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0982 0.6051 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 0.7465 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4223 1.0359 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 -1.6786 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3253 -1.3613 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9201 -1.2522 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -1.6234 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -1.2616 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -0.9225 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 -0.5924 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -3.0643 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 -3.4777 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -3.1079 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -3.1381 -3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -4.4478 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -4.6960 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -2.9295 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 -4.2002 3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -5.7427 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 38 1 0 0 0 0 4 18 1 0 0 0 0 4 68 1 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 19 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 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 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 2 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 56835578 > 1 > 25 68 35 48 18 14 5 88 43 47 15 17 41 63 107 31 84 10 30 12 71 82 86 24 103 29 7 78 8 58 57 23 99 28 49 6 101 89 90 93 51 94 39 40 9 83 85 16 108 32 70 67 64 27 104 34 55 22 54 102 53 1 56 81 33 98 110 92 36 13 61 69 2 111 105 21 80 73 11 79 75 38 20 91 4 26 72 50 106 77 37 19 87 46 109 3 100 76 60 62 95 97 74 96 45 52 66 59 65 42 44 > 43 1 0.37 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.28 19 0.4 2 -0.19 24 0.54 25 0.3 26 0.3 27 0.27 28 0.27 29 -0.15 3 -0.5 30 -0.15 31 0.27 33 -0.15 34 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 46 0.15 5 -0.57 6 -0.6 66 0.15 67 0.15 68 0.4 7 -0.62 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.66 9 -0.81 > 9.8 > 11 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 9 cation 4 15 20 21 22 hydrophobe 5 6 10 11 12 13 rings 6 23 29 30 32 33 34 rings 6 35 36 37 38 39 40 rings 6 7 11 13 16 17 19 rings 6 8 9 25 26 27 28 rings > 40 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 03633DFA00000019 > 144.1841 > 55.903 > 10319688 45 17761490288075728091 10675989 125 18268151035686317620 10985338 8 17059516062126344737 11135926 11 18341891957380478429 11136131 41 18337948012543401891 11297750 10 17970067739077231309 11763715 3 17975708194603550318 11991303 11 17540536146520742765 12422481 6 17486756494681331535 12660671 118 18201719544412195911 12788726 201 17548972712177803958 13540713 5 18202284685410880113 14068700 675 17609221156144257226 14394314 77 18124043330182359056 14784336 7 18339652140060955342 14790565 3 18200602530845915929 15351339 4 17984131845563153287 15684970 41 18051998942953043523 15790856 291 17261318518885036558 16090146 7 17323214387725062687 16114785 44 17691132955615801987 16993438 75 17335061647073516156 19319366 153 18196084671768270087 21133410 52 18340756079574296918 21796203 349 17762380991758685563 22956985 138 18408885101068651249 3418910 222 18194399988623090026 49967989 163 17328591026114904676 6058803 2 18271815601517370721 6669772 16 18196373838620100325 6673363 416 18050863118126080702 6700243 42 17267808472410098910 > 782.22 12.01 10.36 1.86 20.37 12.56 0.05 -7.96 0.27 -20.01 3.46 -0.25 0.95 -3.46 > 1681.589 > 438.6 > 2 5 10 $$$$