4301634 -OEChem-03192407443D 56 59 0 0 0 0 0 0 0999 V2000 2.5808 0.7806 -2.2376 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 -2.3893 1.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9173 0.2213 -0.0265 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2418 -0.2359 1.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -1.7182 -0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3648 1.4682 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9642 -0.0900 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2851 2.1441 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0322 0.9738 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 -0.9241 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 -0.5387 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 -1.1929 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 -0.7262 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -1.4067 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 -0.9799 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 0.3994 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 0.1658 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 0.8413 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 0.0703 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 -1.3510 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 1.0988 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 0.4097 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4567 1.7284 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 2.4212 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -2.2534 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 2.7329 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 2.0596 2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 -3.7091 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 0.4625 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4854 2.0680 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9067 1.1652 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3485 -1.1043 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -0.0083 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7038 2.6676 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9532 2.8665 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8016 0.6155 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5249 1.2322 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5014 -1.1813 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 -1.7662 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7037 0.3292 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 -1.3723 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 0.7405 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 -2.2833 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 0.9426 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 1.7155 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -2.6881 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -0.3631 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 3.2248 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -1.9401 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 3.7646 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 2.9701 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 2.2102 3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0971 1.2555 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 -4.0857 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -3.9642 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -4.2489 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 5 46 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 25 2 3 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M CHG 1 3 1 M END > 4301634 > 0.8 > 1 23 9 39 36 49 17 51 45 37 6 24 43 28 26 31 55 11 46 10 4 34 52 21 25 35 16 8 30 19 3 53 27 22 48 18 13 50 32 20 42 56 14 41 40 54 33 7 12 47 29 38 15 57 2 44 5 > 36 1 -0.2 10 0.5 11 0.3 12 0.54 13 0.09 14 -0.15 15 0.1 16 -0.15 17 0.1 18 -0.15 19 0.03 2 -0.57 20 0.07 21 0.1 22 -0.15 23 -0.14 24 -0.15 25 -0.29 26 -0.15 27 0.14 28 0.14 29 0.45 3 -0.96 4 -0.73 42 0.37 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 6 0.5 7 0.5 > 6.4 > 11 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 5 3 6 7 8 9 rings 6 13 14 15 16 17 18 rings 6 19 21 22 23 24 26 rings 7 1 5 15 17 19 20 21 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 0041A34200000001 > 90.1586 > 55.837 > 10280341 67 17556009531680304072 10319926 262 16443359684643205347 10554248 39 17632303320005213919 10835480 77 18410573998569181155 11961588 58 15841555218872684236 12047536 79 18263627508139005928 12422481 6 17531248378790615143 13533116 47 18339929220943406086 13878862 14 18340759377944623636 14251758 9 17313111830518596463 14347424 109 17458619060424387444 14739800 52 17632298995278881554 14767858 380 14117520960787308409 15064986 96 18338218381668225490 15082195 135 14476959029973972312 15131766 46 17702364338456302936 15183329 4 16732703853073004647 15301273 46 18186240641528655100 15840311 113 18410856521829252717 18335252 114 16845576444242737160 1979834 28 18334583485967280734 20157964 124 18343022185474671134 20511986 3 18341608244019048135 20715895 44 18334015003489353337 21033648 29 18187364345815698402 21150785 3 15123510341360033457 21792938 79 17557956680472438781 21859007 373 17603857863425774285 23081809 10 13984669182975068731 23559900 14 18041297512154001542 249057 25 17274548611473389107 2748736 6 18335138713532983257 2838139 119 18337395925337478509 3472631 163 16701739479631627264 4093350 32 18342454811742124719 57527293 21 17459458022545787966 57816373 69 17842846516760364150 > 559.26 20.74 2.97 1.68 35.65 1.01 0.15 -10.18 3.33 -4.96 0.22 -0.92 -0.59 2.51 > 1182.115 > 314.5 > 2 5 10 $$$$