56008334 -OEChem-05092400403D 63 65 0 0 0 0 0 0 0999 V2000 3.7655 -2.5334 0.8976 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 2.3787 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 1.8139 -1.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 0.6730 1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 1.6369 -1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2982 -1.0691 -1.7535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -0.9668 0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 2.3014 1.8269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 1.3112 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 0.2028 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 0.7614 -2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 2.4653 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 1.8583 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 -1.0040 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 0.1731 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 3.6707 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -3.2390 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -2.2414 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 2.8998 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 -4.5786 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -2.6002 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 1.8225 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 -4.9067 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -3.9319 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 1.4764 2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 0.8030 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 1.5354 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 -0.5548 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 0.9102 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -0.4477 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 -1.1802 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8067 3.0187 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 -2.4589 -1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 0.6382 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -0.1254 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.5499 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -0.0163 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 2.8282 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 2.0833 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 -0.6764 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -0.1886 -3.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 0.9189 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 3.4096 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 4.4491 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 4.1032 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 3.6880 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 3.3516 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -5.3450 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -1.8471 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -5.9380 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 -4.2058 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 3.2696 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 2.1212 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 0.7373 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 2.5870 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 -1.1362 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 -2.2369 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5537 3.4402 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 3.5668 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1899 3.1579 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 -2.6410 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3269 -3.0495 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6880 -2.7888 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 13 2 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 30 1 0 0 0 0 6 33 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 31 2 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 56008334 > 1.6 > 1 88 98 58 49 104 93 23 46 21 94 85 84 70 74 83 92 102 105 2 7 19 96 51 66 79 30 63 45 50 25 40 87 48 103 52 73 100 15 53 38 99 29 78 16 28 61 54 77 80 97 89 65 82 5 107 86 17 24 34 101 91 59 90 56 39 71 60 13 44 67 68 62 42 9 81 26 55 14 43 57 76 4 41 95 12 10 20 64 32 72 35 33 31 11 37 18 106 27 75 6 47 69 8 36 22 3 > 37 1 -0.08 10 0.18 13 0.66 14 0.2 17 0.04 18 0.23 19 0.34 2 -0.43 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.44 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.08 31 -0.15 32 0.28 33 0.28 4 -0.57 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.37 55 0.15 56 0.15 57 0.15 6 -0.36 7 -0.57 8 -0.73 9 0.06 > 13 > 12 1 15 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 9 10 11 12 hydrophobe 5 1 7 14 17 18 rings 6 17 18 20 21 23 24 rings 6 26 27 28 29 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03569E8E00000001 > 86.8927 > 61.026 > 10675989 125 18264208010943465569 108634 29 17984992745829239350 10974685 15 18052519256549365177 1100329 8 18410576219510683826 11069576 57 18270392763833491551 11093857 51 18271800177646531154 11135926 11 18265629701047578744 11578080 2 15503531208458471514 14068700 675 18126557917554265266 14117953 113 17980754935736910551 14415361 349 17262163523836213214 14931854 50 18199750400369298509 14932702 115 18060128852176808771 15250474 111 18270398270171657529 15351339 4 18268420407440394058 17138139 8 17987790959465867230 17627616 140 18410295804515636834 20028762 73 18272368617137713142 22393880 68 18272369789130729613 23559900 14 18266451002116551187 3380486 145 17326629003169319896 404807 78 17681834347795525035 4066623 53 17117744294719732470 46194498 28 18042399141379788157 463206 1 18271522001425483721 474144 1 18341327778222424135 > 643.67 12.63 5.89 1.93 10.57 5.55 -0.23 -7.4 -7.69 -3.28 0.37 0.43 -0.82 -2.54 > 1343.801 > 368.4 > 2 5 10 $$$$