68051907 -OEChem-04252407413D 51 52 0 0 0 0 0 0 0999 V2000 -1.7834 2.9740 0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 1.8767 -0.7925 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 1.8103 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2538 -0.8212 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 0.4553 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 1.7476 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 -1.4075 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 2.4811 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 0.3861 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 2.4882 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 1.7479 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 -2.6878 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 0.3872 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 0.4871 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -0.8454 3.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 2.4078 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -0.2626 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 -0.1200 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 -3.8562 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -1.1614 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 0.3346 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -5.1279 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0825 -1.7483 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 -0.2522 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -1.2936 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 -0.6180 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 -1.5789 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 2.6117 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1718 1.7651 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 -0.6922 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 -1.5583 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 1.4889 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 3.5274 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 2.0566 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2410 1.3209 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -2.6379 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -0.1731 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 -0.9283 3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0670 -1.7716 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 -0.7697 3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 3.4692 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 -1.3229 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -3.9078 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 -1.5272 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 1.1428 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 -4.9972 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 -5.5061 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -5.8831 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 -2.5583 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2577 0.1011 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2276 -1.7504 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 32 1 0 0 0 0 3 14 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 19 2 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 68051907 > 1.2 > 1 101 84 105 56 91 72 23 99 25 2 61 70 80 93 48 28 63 67 85 90 94 33 82 53 14 98 58 32 103 10 73 50 100 27 9 20 87 86 96 75 97 78 104 11 89 79 109 12 41 31 69 66 64 7 24 30 51 106 22 39 44 36 34 74 77 65 38 110 92 18 45 57 102 35 55 83 29 3 52 16 5 46 47 13 60 88 76 68 81 54 15 108 40 49 71 107 42 6 95 17 21 62 8 26 43 19 4 37 59 > 36 1 -0.57 10 0.57 11 -0.14 12 -0.29 13 -0.15 14 0.31 15 0.14 16 0.16 17 -0.15 19 -0.29 2 -0.73 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 3 -0.62 32 0.37 35 0.15 36 0.15 37 0.15 4 0.14 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.28 50 0.15 51 0.15 6 0.44 7 0.14 8 0.2 9 -0.29 > 9 > 8 1 1 acceptor 1 15 hydrophobe 1 2 donor 1 22 hydrophobe 1 3 acceptor 4 4 5 7 12 hydrophobe 6 18 20 21 23 24 25 rings 6 3 11 13 14 16 17 rings > 25 > 0 > 0 > 2 > 0 > 0 > 1 > 2 > 040E63C300000001 > 48.7932 > 40.596 > 10483366 6 18265871663417066631 10622 236 17981312701739107207 11014199 57 18122621922923595463 11524674 6 18269265777827352989 11552529 35 18341040870217104856 12633257 1 18060430126736449777 13103583 49 18342178907543660334 14100547 121 18413668019926574119 14279260 333 17459182989857187298 14844126 61 18408317770565209473 14950920 106 17988927807424137857 15537594 2 18259710012364515646 16110190 28 18408610253131668808 16728300 4 17968372334975470019 19319366 153 16887834154694338853 19377110 9 18114170953037122392 20621476 51 18341042033932215927 20775530 9 18052820539983816903 21796203 349 17901426464372482056 229767 44 18413388726619488135 23559900 14 17822009813182419141 2838139 119 12535335767363904392 484985 159 18336811057670431759 6431902 208 17894354379907274834 7970288 3 17677346029275905787 9981440 41 18195807359021239097 > 498.66 13.52 4.5 1.83 16.38 4.86 -1.27 5.22 -6.43 -5.74 2.5 -2.1 0.67 -2.3 > 1030.786 > 284.1 > 2 5 10 $$$$