20894970 -OEChem-04262416253D 54 57 0 0 0 0 0 0 0999 V2000 -0.6738 -0.0516 -2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 0.2326 0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.6820 1.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -1.5746 -0.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 -1.8312 0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 1.5997 0.6635 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 -0.2890 -1.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -2.5076 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -0.9662 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -1.4462 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -2.6227 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -0.8103 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -0.1156 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -3.3207 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 1.1190 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -3.5459 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -0.3985 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.5758 -1.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -4.2359 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -4.3500 2.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5379 1.8965 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1418 0.2018 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 1.4378 -1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 2.8108 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 0.5717 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 2.9424 2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9732 0.5386 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 1.4295 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 4.2572 3.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 1.3871 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 2.2781 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 2.2569 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -2.4032 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 -1.0923 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -3.2639 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 -3.6393 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -1.5371 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -4.8564 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -5.0601 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 2.8624 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 0.9929 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7982 -0.1552 -3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2244 2.0421 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 -0.8912 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 2.8561 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 2.1081 3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 -0.1349 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 1.5049 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 5.1081 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 4.3120 3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 4.3613 3.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9568 1.3707 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 2.9560 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6136 2.9177 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 2 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 6 41 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 7 44 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 20894970 > 1 > 1 50 17 26 54 31 20 42 35 43 21 38 52 53 47 41 39 19 36 7 25 18 9 49 29 27 28 55 15 16 14 30 45 51 32 23 34 37 40 46 22 10 33 13 6 44 11 24 8 2 12 48 3 4 5 > 46 1 -0.57 10 0.36 11 0.18 12 0.63 13 0.09 14 -0.15 15 0.12 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.12 26 0.06 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.15 44 0.37 47 0.15 48 0.15 5 -0.63 52 0.15 53 0.15 54 0.15 6 -0.55 7 -0.55 8 0.12 9 0.36 > 8 > 11 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 13 15 18 21 22 23 rings 6 25 27 28 30 31 32 rings 6 4 5 8 9 11 12 rings 6 8 11 14 16 19 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 013ED4FA00000001 > 106.1523 > 55.851 > 10032420 55 18200861903303879864 10670039 82 18060700576875295012 11297750 10 17615965947443379331 11524674 6 12468620760148907313 12293681 160 18341603828781527513 12655364 131 18117545246490194290 12717326 25 17095527258722329890 12788726 201 18272927232756762272 13726171 33 17845377657399795681 14068700 675 17463692348265834031 14931854 50 18201427061302936525 16112460 7 18336544899005650810 17627616 140 18266458694308091168 1813 80 11527943460897821254 19304152 47 18116451262021552161 20554085 129 18190435290424254779 21796203 349 17109626080881072226 283562 15 18042403698367145003 4058900 60 18188487978016900892 4144715 1 17897734399833191252 4258327 124 17459763694624570220 437795 96 17410478206680980200 4616759 239 18045773757799263696 469060 322 17823438101146888115 5171179 24 17550378983767056255 5895379 119 17268903585864378811 6609424 69 13662681115164466097 7288768 16 18338249175470686872 9896288 288 17531529918282351050 9981440 41 18342176700078410030 > 621.01 13.34 5.58 2.59 22.4 2.72 -1.1 -14.39 7.57 -2.54 -6.91 -2.62 -0.87 -0.81 > 1354.277 > 333.3 > 2 5 10 $$$$