54649334 -OEChem-03292401473D 65 67 0 1 0 0 0 0 0999 V2000 3.8687 0.5146 -1.0051 S 0 0 2 0 0 0 0 0 0 0 0 0 4.1259 1.0595 -2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -2.7746 1.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 4.1497 0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 0.8565 -0.4071 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2603 0.9960 0.4566 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 2.8628 -0.6108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -0.1914 -0.1479 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0474 0.5637 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 2.1053 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 1.8925 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -0.9940 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 1.5870 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 0.1509 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 2.7924 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 -2.0592 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 2.9960 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 1.6188 1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 1.0023 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 2.2895 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 -1.2150 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1943 3.1647 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 -2.2235 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -1.5273 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -3.5443 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -2.8480 2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 -3.8565 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 1.6887 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5178 3.7001 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -4.5965 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -4.5279 -1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -5.6327 -2.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -0.8353 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 2.9870 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 2.2719 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -1.5296 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -0.3635 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 3.8283 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 -2.7676 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -1.6638 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 3.6807 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 3.4421 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5159 3.0030 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 2.1932 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 0.6267 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 2.1288 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6396 1.6213 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 -0.0095 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 0.9395 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -1.9516 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -0.7552 2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -3.4668 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 -3.0912 3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -4.8804 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8216 0.8620 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 1.4023 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 1.9067 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6709 4.1052 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 4.5278 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3777 3.0892 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 -5.5140 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 -3.6452 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -5.9514 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 -6.5043 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -5.2833 -3.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 20 2 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 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 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 54649334 > 1 > 1 7 8 11 9 3 12 4 10 2 5 6 > 35 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 20 0.4 22 0.54 23 -0.15 24 -0.15 25 0.03 26 -0.15 27 -0.15 28 0.3 29 0.3 3 -0.68 30 -0.18 31 -0.29 32 0.14 38 0.15 4 -0.57 5 -0.6 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.62 61 0.15 62 0.15 7 -0.66 8 0.41 9 -0.14 > 8.6 > 9 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 6 acceptor 4 13 17 18 19 hydrophobe 5 5 8 9 10 11 rings 6 21 23 24 25 26 27 rings 6 6 9 11 14 15 20 rings > 32 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 0341E1F600000001 > 113.8127 > 45.751 > 10319688 77 17622152894629209535 1100329 8 18044371630611040554 11513181 2 18342734070547496070 11578080 2 17413024654040328401 12160290 23 18261667177226516485 12553582 1 17903654216938388146 12788726 201 18263346148883682571 13140716 1 17975424816913967369 13383668 362 18188761743828107210 13692114 37 18341035346488235519 13965767 371 17764076524339876083 14178342 30 18261111911307256544 14790565 3 18263924333002102529 14844126 61 18265893734225131202 15131766 46 14925658807288295996 15484559 13 18118679912166149413 15775530 1 17760119253570239387 1813 80 17762918944654075606 20028762 73 18052521197990263855 21033648 144 17896878764448235789 21344244 181 18272939301883629759 23559900 14 18338811039773705452 23598288 3 18190184666287295844 283562 15 18044656648993818448 3380486 145 17689721178955006257 352729 6 18264777545360715923 376196 1 18117271463551834489 4017518 198 17986100817623392334 4409770 3 18337390560522262837 463206 1 17615124820831989210 59025328 239 17046809302274887799 70251023 43 17114090626471286423 > 629.84 9.42 7.5 1.99 12.03 4.16 0.41 -7.66 0.56 -11.68 3.31 -0.59 2.82 -0.17 > 1319.145 > 361.2 > 2 5 10 $$$$