53301254 -OEChem-05042418513D 57 60 0 1 0 0 0 0 0999 V2000 1.2938 0.4183 3.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -1.7215 2.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 -2.2641 -2.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 1.9433 -0.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 2.1694 -3.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -2.1197 -0.4306 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -0.1045 1.0886 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6428 -1.2796 0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8215 0.9062 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 -0.5509 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 0.4857 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 0.6916 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -0.5897 2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -0.2211 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -3.5367 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -1.6152 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 -0.9648 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 1.5391 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 1.7491 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 0.3532 -2.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 -3.9120 -1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -4.3875 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0209 1.1313 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 -0.1115 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 2.3151 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 1.6211 -2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 0.0923 4.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 1.3070 5.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 3.1939 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 3.4623 -2.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.9065 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 0.6467 2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 1.9515 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -3.7279 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.9390 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 2.4805 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 2.3147 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 -0.1834 -3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -4.7424 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 -3.0990 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 -4.2647 -2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 -5.4434 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 -4.0946 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -4.3161 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 -0.4272 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 3.2964 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 -0.2044 3.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -0.7366 4.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 1.0927 6.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 1.6267 5.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 2.1500 4.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2104 3.0570 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 3.8318 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 3.7113 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 4.2164 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 3.4463 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 3.7444 -3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 26 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 17 24 2 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 53301254 > 0.8 > 1 17 8 12 5 15 10 4 16 3 11 6 9 7 2 14 13 > 33 1 -0.43 10 -0.14 11 -0.14 12 -0.14 13 0.66 14 0.09 15 0.3 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.28 29 0.28 3 -0.57 30 0.28 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 45 0.15 46 0.15 5 -0.36 6 -0.66 7 0.2 8 0.44 9 0.14 > 6.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 15 21 22 hydrophobe 5 7 8 9 10 12 rings 6 10 12 17 18 23 24 rings 6 11 14 19 20 25 26 rings 6 6 7 8 11 14 16 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D500600000001 > 110.2725 > 45.977 > 10165383 225 17840062776661291219 10764073 3 17043124344730469267 11477941 20 16970018306094904044 11578080 2 17335046863911952400 11582403 64 17822866388700781108 11640471 11 17750504264248949973 11763715 3 17181904066712402450 12788726 201 17466794100700469870 13134695 92 16372390490514452169 14022347 108 17259613176271493591 14713325 29 17761237774216547014 14817 1 15729766458384648514 14955137 171 17242174535196497418 15131766 46 17101384468443129336 15163728 17 18188792616032022357 15878777 1 9958957256083568306 16945 1 17915485949779483694 17980427 23 17898539082692721537 17980427 26 17095517444173275388 1813 80 17611744505418102603 21304303 282 17755011231220221446 21756936 100 17171258496627913868 22149856 69 18272082753374150285 22907989 373 17621068746036193781 23419403 2 16960480828865828714 23559900 14 18124871266869795591 238 59 18122656918432330231 376196 1 17896061934224012412 394222 165 17967813855571190329 469060 322 16896004659807236054 497634 4 17184123856662143992 5895379 119 17685768026389276045 6669772 16 16557030533627628858 9999458 23 17629448978881569386 > 583.06 6.56 4.44 4.19 7.31 4.8 4.44 -8.04 -4.66 0.71 -1.2 -7.41 -3.56 -0.71 > 1274.295 > 318.2 > 2 5 10 $$$$