57345717 -OEChem-05092405333D 70 73 0 1 0 0 0 0 0999 V2000 -5.6652 -4.2953 -2.2971 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 0.4952 0.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 0.6200 -0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 2.7111 -2.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -1.2386 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 -1.3162 1.6175 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0809 2.2433 -0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4421 3.1178 1.8475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 -1.9375 0.7460 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0735 -0.6141 0.7565 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9808 -1.9339 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -0.5416 1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -3.1476 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 -2.0423 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 0.0871 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 1.1171 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 0.9351 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -0.5880 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -1.4264 2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 -2.1934 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 -1.6460 2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 1.9870 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 1.6198 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -1.5151 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 2.6558 -1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 2.4718 -2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -2.0573 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -1.8320 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 2.5791 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -2.9162 -1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 -2.6908 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -3.2329 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 2.7645 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 2.5451 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 3.1602 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 2.7339 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 3.3214 2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 -2.0610 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 -0.5354 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -2.9562 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -1.4858 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.4920 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -0.9319 2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -3.3492 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -4.0570 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 -3.0185 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 -3.0407 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 -0.0443 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 0.1692 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9830 -0.4701 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -1.2583 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 -2.1008 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -1.2713 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 -2.5385 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1161 -2.9386 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 -0.7566 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -2.3483 2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 -2.1584 3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 1.4989 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 3.3658 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 3.0072 -3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 1.9707 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 -1.8178 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -1.4069 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 -3.3314 -2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 -2.9267 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 2.2293 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 3.3731 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 2.5734 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 3.6349 3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 29 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 7 62 1 0 0 0 0 8 36 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 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 20 53 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 21 58 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 59 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 67 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 57345717 > 1 > 1 16 61 30 6 8 44 17 29 3 11 9 59 43 5 2 52 10 40 34 35 26 27 50 22 38 28 37 57 24 49 60 41 19 55 12 53 56 36 39 48 54 51 7 58 18 47 14 21 33 46 13 31 4 25 15 23 32 45 20 42 > 45 1 -0.18 10 0.28 11 0.3 12 0.27 14 0.3 15 0.54 16 0.08 17 0.09 18 0.41 2 -0.36 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.57 30 -0.15 31 -0.15 32 0.18 33 0.09 34 -0.15 35 -0.15 36 0.16 37 0.16 4 -0.57 5 -0.66 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 8 -0.62 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 6 16 17 22 23 25 26 rings 6 24 27 28 30 31 32 rings 6 8 33 34 35 36 37 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 036B06B500000001 > 132.2627 > 50.747 > 10190206 1 17609246742092576700 10622 236 18335696182564653855 10675989 125 17831864920601229684 11115154 58 18198612415358602887 11135926 11 17096952333166421732 11445158 3 15938416622332971222 11513181 2 18339095812968756174 11578080 2 17988632013184627128 11607047 403 17766258148931227600 1200032 147 14781763307238354463 12156800 1 18198088931062749079 12422481 6 18190748522795301856 12788726 201 18197796589718617021 13140716 1 18187942629578086544 13540713 5 18335152998304137732 13583140 156 16845281693205187706 13911987 19 17177738004174924532 14068700 675 18341323508744863367 15264996 74 18269540685830514983 15297060 5 17844242927134768049 15361156 5 18189353298743519982 15444296 7 18336557014860680537 15968369 153 18336284399758040625 17909252 39 18268704094388123623 20737093 15 17977352004339553869 20764821 26 18041573455059269486 20775438 99 16758012699268613119 2132832 1 18335695074631630026 21779490 27 18130492082270514109 3380486 77 17097181004823262520 3388396 114 18048325727506418364 44880168 125 17975970965498814386 45266715 3 17833264607835889604 563151 248 18268437836480464833 57527293 21 18190454962424334970 6004065 56 17550096404640157527 6700243 42 17415871169132303213 7471813 234 18336540620543120390 > 725.78 12.53 5.66 2.46 6.15 0.81 0.03 -9.18 -1.35 -7.78 -1.21 -0.81 0.32 -6.07 > 1544.669 > 402.9 > 2 5 10 $$$$