20868745 -OEChem-05052414203D 57 61 0 0 0 0 0 0 0999 V2000 2.4179 -5.6555 1.9751 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 1.1862 -0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 3.4790 0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -0.3944 -1.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 2.9217 0.9445 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 2.6348 1.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 0.5633 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 1.7494 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 0.9361 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 1.9394 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 -0.1559 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -1.6127 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 1.5002 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 0.4062 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 2.7233 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -2.6917 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 0.8870 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 1.3794 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 2.5326 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 1.1062 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 0.0830 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -3.4564 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 -2.9283 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 -0.2823 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 0.5215 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 -0.5017 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4483 -0.9086 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -4.4576 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -3.9294 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 -4.6942 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4196 -0.0191 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 0.5089 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 4.6296 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 -0.9522 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -1.4423 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 -1.9902 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.4723 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 3.5994 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 1.7259 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 -0.0676 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -3.2831 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -2.3821 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5875 0.7004 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3260 -1.1150 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8694 -1.1358 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3557 -1.8751 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 -5.0532 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 -4.1183 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5692 0.9390 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3928 -0.5119 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0488 0.1900 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 1.0661 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 -0.5032 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 0.4379 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 5.2748 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 4.3669 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 5.2082 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 18 1 0 0 0 0 2 32 1 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 40 1 0 0 0 0 22 28 1 0 0 0 0 22 41 1 0 0 0 0 23 29 2 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 20868745 > 0.8 > 2 17 15 1 5 14 9 10 8 13 16 4 3 11 12 7 6 > 43 1 -0.19 10 0.35 11 -0.05 12 0.51 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.09 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.36 30 0.19 32 0.28 33 0.28 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 > 6 > 11 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 22 23 28 29 30 rings 6 17 20 21 24 25 26 rings 6 4 7 8 9 10 11 rings 6 7 8 14 15 18 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013E6E8900000002 > 141.0311 > 57.164 > 10050765 1 18267303132772204981 10074138 170 17693351740474994784 10090160 65 18411703222491073853 102385 1 18193837033552041253 11135926 11 18340196471389177543 11204353 107 18336833082506207923 11534866 41 18114473357205006955 11719270 70 18408601495862033953 11963148 33 18339354271347894575 11991303 11 17971762326849707380 12597179 24 18114470053552184051 13140716 1 18270122443187652068 13533116 47 18410012101236473967 1361 2 18339927133273315256 13692114 37 18340761667199687218 14725015 67 18341890797359786464 14790565 3 18129386062786648065 15775530 1 17826503362701965788 15927050 60 18340483495464472335 18681886 176 16558752338629731261 19315092 285 18270964523107442739 19319366 153 18339920519434571375 19841028 212 18410294693343025259 20028762 73 18202848777107976316 21049683 118 17912903244368623928 21421861 104 18198072386838116025 21703447 108 18336540509127087233 21796203 349 17762938413809998635 22956985 138 18045211644947830666 23559900 14 18122053205319199257 23845131 108 18265331900995121218 25222932 49 18200030780847267375 335352 9 18201728401030957412 3383291 50 18411136931854943058 4058900 60 18338534017913286660 4073 2 18338803442091992267 45266715 3 18186801383811384259 59755656 215 18410296917185953829 6376802 90 17895189983923938349 6673363 416 17908148673604694622 6700243 42 15503813753225119099 > 645.17 14.98 6.38 1.31 30 7.19 0.11 -4.35 -1.74 -12.32 3.66 -0.05 0.8 -0.89 > 1428.19 > 350.6 > 2 5 10 $$$$