70168481 -OEChem-04242418323D 71 74 0 0 0 0 0 0 0999 V2000 5.6187 -0.4063 1.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7877 -0.3926 0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -1.6563 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 1.1929 0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -3.3385 0.5609 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -1.0958 -0.7742 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0830 -2.1114 -0.6247 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3219 -1.5537 -0.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 -1.1855 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 0.1855 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -2.2354 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -2.9751 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -1.0082 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -1.6847 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 -2.2042 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -3.6813 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 2.5192 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 -0.4723 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 -3.0650 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 -1.0097 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.5763 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -3.0888 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -1.2886 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2458 -1.0662 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1456 1.0389 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 -1.8166 -1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 4.9564 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -3.0581 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 -1.2579 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -2.1427 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 5.7499 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 5.4391 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 7.0263 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 6.7153 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 7.5088 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0303 -1.2684 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4940 -0.8452 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 0.4289 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 0.2298 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 0.0208 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 0.9794 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -4.7106 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 2.7581 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 2.5525 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6105 -0.6816 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 -3.5932 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 3.3442 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 3.5657 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 -3.8078 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -0.6000 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 -0.6927 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 -2.1585 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0179 -0.8160 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1017 1.5141 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 1.4512 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 1.3422 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -1.1092 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 -2.2904 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -2.5953 -2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -3.7530 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 -0.5240 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 5.3840 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 4.8295 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 -2.7850 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 7.6440 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 7.0910 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 8.5025 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4509 -2.3215 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8804 -1.3576 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2440 -0.8634 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2422 0.1873 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 36 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 41 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 30 1 0 0 0 0 7 36 1 0 0 0 0 7 64 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 29 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 70168481 > 1.2 > 1 81 30 99 17 58 39 106 105 62 53 102 67 103 84 98 89 10 83 52 104 100 41 60 21 64 91 95 82 42 46 75 69 45 88 13 25 7 96 72 47 29 43 76 28 50 80 94 101 26 63 68 87 71 27 79 66 32 56 65 20 23 40 48 34 59 97 3 86 2 61 93 74 57 12 19 54 51 14 55 77 70 11 78 35 24 5 44 38 4 6 16 15 18 33 37 85 90 92 36 49 31 8 22 73 9 > 50 1 -0.57 10 0.45 11 0.17 12 0.14 13 -0.18 14 0.01 15 0.05 16 -0.11 17 0.27 18 0.3 19 -0.15 2 -0.57 20 0.62 21 0.14 22 -0.15 23 -0.15 26 0.3 27 -0.14 28 -0.15 29 -0.15 3 0.33 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.69 37 0.3 4 -0.9 40 0.15 41 0.36 42 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.37 7 -0.55 8 -0.73 9 -0.33 > 12 > 12 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 7 donor 1 8 donor 3 18 24 25 hydrophobe 3 3 5 12 cation 5 3 5 9 11 12 rings 6 15 22 23 28 29 30 rings 6 27 31 32 33 34 35 rings 6 3 12 13 14 16 19 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042EAFA100000001 > 93.1887 > 61.059 > 10050765 1 18050286964989224498 102385 1 17833831573394413074 10985338 1 16525798579344502581 11049842 53 16816586964866105764 11062273 29 18192993940187430709 12107183 9 17327434326174844721 12788726 201 18335134255283136050 13617811 41 18409448116064013776 13835254 42 18266176141141569039 14294032 229 18268437824286763712 14394314 77 18411142420374267195 14725015 67 18340760517002351442 14849402 71 18338236093833765963 14937079 2 18267297815101078099 15198563 99 18339933618847804724 15439362 3 17906451387188243185 15979999 66 18412259579949088685 15980000 95 18411702097442017029 16067689 134 17905324379275199400 16087824 20 18340206290022019193 16992779 147 18122361327000839793 17980427 26 17836353123097314175 19427546 62 17257369639921742040 20238998 120 18410007749854380365 21792964 463 17751662977753322836 23576562 1 18198053880336429607 23845131 108 17185583625361155537 24180151 248 18056774143168991654 24771293 8 17985529286171416834 3103668 31 18338798901304628604 6058803 2 17900255300427961306 > 719.82 19.45 10.82 1.07 9.76 36.42 0.16 -20.47 3.36 5.91 0.41 -0.92 -0.45 -1.34 > 1540.569 > 400.3 > 2 5 10 $$$$