51747592 -OEChem-04252405563D 71 73 0 1 0 0 0 0 0999 V2000 0.8036 -1.9418 2.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 1.3658 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 2.3524 2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2068 0.5009 -1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 0.6562 1.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -2.4160 0.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -0.4214 0.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0423 -3.6237 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 -0.6580 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -1.6698 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 0.8316 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 1.4256 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 0.0594 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 -3.3004 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -4.6517 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -4.1844 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 1.0609 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 -1.6101 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 1.8259 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 1.9527 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -0.1753 -2.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 -1.1274 -1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -1.8448 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 1.0843 -2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 1.5666 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 3.1562 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 -1.3789 -2.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 3.5380 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 2.1539 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 0.6212 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 2.4138 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 1.7961 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8086 0.2633 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0839 0.8508 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0587 -0.4718 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 -0.1969 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -2.1102 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 -0.1107 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 1.2751 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -2.4960 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -4.1784 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -2.9869 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -4.3513 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -4.8236 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -5.6150 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 -3.4604 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 -4.4151 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 -5.1034 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 0.0196 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.1906 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 -2.1936 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 1.8950 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 3.0059 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 0.3799 -3.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -2.5896 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 0.5997 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 1.7888 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 1.6835 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 3.7769 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 -1.7660 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4323 -0.4534 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8951 -2.1068 -3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 4.5105 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 2.8901 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 0.1550 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 2.2053 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4166 2.2566 -2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4448 -0.4778 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5525 -1.4368 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4747 -0.1104 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9021 -0.6293 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 19 1 0 0 0 0 2 31 1 0 0 0 0 3 12 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 2 0 0 0 0 18 51 1 0 0 0 0 19 26 2 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 32 1 0 0 0 0 29 64 1 0 0 0 0 30 33 2 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 51747592 > 1.2 > 2 61 42 95 58 23 66 27 21 81 57 30 65 54 19 24 51 96 16 87 83 56 68 12 94 13 76 5 73 63 91 52 75 59 33 79 14 37 93 48 17 86 36 80 74 29 41 38 67 31 6 72 50 60 47 3 77 62 78 28 44 7 90 89 4 64 82 46 8 40 20 32 70 22 88 49 15 1 85 84 92 45 9 39 18 53 71 43 11 69 25 35 34 55 26 10 > 43 1 -0.57 10 0.57 11 0.48 12 0.57 13 -0.14 17 0.06 18 -0.15 19 -0.04 2 -0.28 20 0.14 21 -0.15 22 -0.14 23 -0.15 24 0.14 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 0.08 35 0.28 37 0.37 4 -0.36 5 -0.66 51 0.15 54 0.15 55 0.15 59 0.15 6 -0.73 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.5 8 0.3 9 -0.14 > 12 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 4 8 14 15 16 hydrophobe 5 2 19 26 28 31 rings 6 25 29 30 32 33 34 rings 6 9 13 18 21 22 23 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03159B0800000002 > 105.4414 > 45.672 > 10930396 42 18123163747230406306 11285246 1 17627259791280265126 11578080 2 18265347273163043956 12597179 24 18270397312636368040 14040221 97 17906463473226519897 15721738 202 15698002976861399117 16114785 44 16692703860135625440 17909252 39 16845571989606952144 18603816 31 14759327699348176462 19319366 153 18339347614005797255 20775438 99 18131338739702769590 21304303 94 18342733035544370689 21344244 181 18202847656222290807 22393880 68 18198616649663554629 23516275 137 17345778364204419071 23559900 14 18272100400655804194 25223398 141 17896341227568144723 3552219 110 12535340191397114170 4015057 19 17917722309138221896 484989 97 18339940288852958506 513532 50 17967529052258666596 6669772 16 18341607135874729306 > 686.84 14.69 4.82 2.23 22.52 4.49 -0.54 -5.86 -10.67 -1.18 1.84 -0.92 0.01 2.34 > 1455.678 > 385.9 > 2 5 10 $$$$