25245809 -OEChem-04202411383D 59 58 0 1 0 0 0 0 0999 V2000 -1.2157 -2.6569 -1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -3.7364 1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2507 -0.9642 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 1.7202 -2.3657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 3.3178 -0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 -2.1494 -0.4124 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7973 -2.3324 1.0088 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0790 -2.9317 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -0.3003 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.0534 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -1.6565 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -2.4724 -1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 1.2965 2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -1.9046 -1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -1.7329 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 -0.4071 0.9339 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8957 -0.9636 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 1.1289 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 1.5368 3.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 3.0126 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 1.7370 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 3.3247 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 2.5760 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 2.1309 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 2.4803 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -1.0818 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -1.9364 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 -3.9980 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 -2.8523 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 0.4992 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -0.2301 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 -0.1096 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 -0.8559 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -1.6827 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 -2.4678 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -2.6122 -2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 2.1020 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 1.3602 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -1.5879 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -1.9485 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 -0.7273 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 1.4197 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7169 1.5419 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -0.7153 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 2.2567 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 3.9197 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 0.7708 4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 1.5170 3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 2.5136 3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 -2.4437 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 1.4900 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 4.1417 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 3.7084 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 -3.8518 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 2.9934 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 1.3117 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 1.7718 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1083 -0.6357 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 1.9252 -2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 50 1 0 0 0 0 2 7 1 0 0 0 0 2 54 1 0 0 0 0 3 16 1 0 0 0 0 3 58 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 M END > 25245809 > 1.8 > 17 48 61 92 11 88 89 41 6 14 86 84 16 75 12 97 39 56 50 1 64 3 66 53 37 22 40 65 13 45 27 26 82 81 60 90 83 70 54 79 58 98 96 95 35 4 36 59 80 18 76 93 19 78 99 87 23 73 25 42 7 51 85 2 44 24 62 55 71 77 29 91 31 72 57 20 34 9 74 38 67 69 32 68 94 63 52 10 33 47 43 5 46 49 15 30 28 8 21 > 30 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 16 0.42 17 -0.29 18 0.14 2 -0.68 20 0.14 21 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 36 0.15 39 0.15 4 -0.65 40 0.15 44 0.15 5 -0.57 50 0.4 51 0.15 54 0.4 55 0.15 58 0.4 59 0.5 6 0.28 7 0.42 8 0.14 > 15 > 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 22 23 24 hydrophobe 5 9 10 11 13 14 hydrophobe > 25 > 0 > 3 > 3 > 0 > 0 > 1 > 1 > 0181387100000011 > 20.0158 > 60.961 > 11112241 14 17988059137583233977 12100795 323 18128241475740364520 12596602 18 16227485964564174723 12633257 1 17896027918483759402 13034934 17 18343010099468245168 13122387 1 18047206158507372645 13402501 40 18341052891914994810 14251757 17 18057606456016139083 14725015 67 18333733490290395225 161222 619 17987782125367713832 17093844 170 18265056834262382668 23559900 14 18340212868910259828 238918 7 18341880858461890034 24941158 1 16629976429939321972 3052486 1 18042699299221376910 3524813 1 18200315403544174018 5047190 48 18197210567412378272 > 485.14 9.33 5.11 2.26 1.53 0.19 -0.79 2.25 -4.51 0.01 0.89 -3.32 0.57 2.87 > 921.543 > 296.3 > 2 5 10 $$$$