11574585 -OEChem-04252411473D 47 50 0 1 0 0 0 0 0999 V2000 -1.4814 3.3247 -1.3786 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 0.0142 0.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 1.3745 -0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 -1.3285 0.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 1.3074 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -1.4556 1.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 0.5676 -1.3356 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7203 -0.3369 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -1.6542 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -0.7122 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 0.7567 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -0.4334 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -0.1150 -2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -1.9844 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -2.9799 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 -1.1418 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 1.6979 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -2.4654 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 -3.3798 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 0.3997 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 2.9472 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 1.3090 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 3.8237 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 2.1855 1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 3.4428 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 -2.8833 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 0.7725 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6278 0.1829 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 -3.2356 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 1.3389 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 0.6083 -3.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.5548 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 -0.9190 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -2.8226 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 -3.7429 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 -0.4453 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -4.4168 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 0.3595 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 4.8027 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 1.8938 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7213 4.1263 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7114 0.7323 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 1.8139 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5525 0.7397 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 0.1993 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 -0.8649 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 -3.5474 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 37 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 29 3 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 11574585 > 0.8 > 1 7 4 19 18 14 9 13 6 12 17 11 5 10 16 3 15 8 2 > 36 1 -0.19 10 0.09 11 0.28 12 0.14 14 0.04 15 -0.15 16 -0.15 17 0.09 18 0.07 19 -0.15 2 -0.43 20 0.81 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.07 27 0.28 29 -0.18 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 47 0.18 5 -0.7 6 -0.57 7 0.43 8 -0.33 9 -0.02 > 4.2 > 8 1 29 hydrophobe 1 3 acceptor 1 5 acceptor 3 4 6 14 cation 5 4 6 8 12 14 rings 6 17 21 22 23 24 25 rings 6 9 10 15 16 18 19 rings 7 4 5 7 8 9 10 11 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00B09D3900000001 > 88.8812 > 40.647 > 10006869 2 17983576595842730077 10050765 1 18340204086377456906 10411042 1 18123468551657207731 10493431 412 18338240345039213696 1100329 8 18339370781380846305 11101153 10 18194965369116394440 11115154 58 18125985291398488839 11578080 2 16772419277835229735 11646440 116 18192153917720667379 12107183 9 18047743807578931210 12166972 35 17678453297509395743 12390115 104 18341902844441806096 12788726 201 18267878335776315255 13004483 165 18196084667088329935 13140716 1 17975143341673466979 13540713 5 18260541178846922554 13631057 29 18340198686859202099 13965767 371 17898578574626643348 140371 6 18263370354850097910 14068700 675 18265044923991159895 14400156 260 18050320165370571001 15131766 46 15433174661333554756 15420108 30 18190738626800430296 16087824 20 18410853258197211959 1979834 28 17688060534430461785 20600515 1 17913510196383778951 20642791 13 18412266146537482863 21033648 29 18122339082548289112 21236236 1 18412261753160166930 21267235 1 18114742766996473170 21304303 172 18200595916870229347 21756936 100 18271516521258437464 23419403 2 17843096342422762577 23558518 356 18335144146123579635 23559900 14 17973998754875069934 23929065 36 18270947042295343736 249057 25 18113899407982361820 25147074 1 18114191881969566564 255183 313 18270138837462579737 283562 15 18410287030277220515 3380486 145 17458900427652071420 5104073 3 18340756062999979002 5969126 39 18129653222805530087 6677587 24 15873865223186236509 7471813 234 18055070132532283391 7808743 9 18340205194114607072 > 562.85 11.82 4.73 1.43 22.47 1.21 -0.46 0.57 3.21 -9.71 0.55 -0.02 0.51 -1.93 > 1243.031 > 302.7 > 2 5 10 $$$$