447077 -OEChem-03282421593D 45 48 0 0 0 0 0 0 0999 V2000 -4.2055 -1.0349 2.5111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 1.1918 -2.4863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 2.9678 0.1847 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 2.0656 0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 0.8292 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -0.5255 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -1.8534 -0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 -2.7175 -0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 -0.0623 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 -0.3758 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 -1.3695 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 1.0417 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 -1.1919 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 0.0879 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 1.8566 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -2.5242 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -1.6919 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 -0.3318 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 0.6506 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -1.0186 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3094 -0.1907 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1751 0.7915 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9359 0.3710 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 0.3695 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 -1.5762 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 1.1964 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6631 -0.7496 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5232 0.6367 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 3.1576 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 -2.0012 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 2.1759 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 1.4491 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 2.7309 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -3.3542 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -2.7978 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9179 -0.5127 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6801 1.2271 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0163 0.4810 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 0.8239 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 -2.6550 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5879 -1.1853 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 1.2648 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 2.6759 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 4.2226 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 2.7350 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 12 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 35 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 447077 > 0.8 > 1 11 20 17 9 13 16 7 3 22 14 6 10 21 4 23 2 12 18 19 5 8 15 > 39 1 -0.18 10 0.43 11 0.03 12 0.62 13 -0.18 14 0.03 15 0.3 16 0.16 17 0.72 18 0.18 19 0.18 2 -0.18 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 -0.15 28 -0.15 29 0.23 3 -0.33 30 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.48 6 -0.62 7 -0.6 8 -0.62 9 -0.01 > 4 > 8 1 29 hydrophobe 1 4 acceptor 1 7 donor 4 6 7 8 17 cation 6 14 18 19 21 22 23 rings 6 20 24 25 26 27 28 rings 6 5 9 10 11 12 13 rings 6 6 8 10 11 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0006D26500000001 > 96.2681 > 40.626 > 10 15 18186521020771844474 10319926 262 17022905665909568439 10835480 77 18264765472571942501 10906281 52 17988938768465324679 12098696 120 18262807384714356156 12422481 6 17895191142594866300 12838862 33 18200576082753565272 13583140 156 17894627016005028114 13617811 41 18272359901931931025 14117953 113 18413389835364285020 14767858 380 17989193854825242061 14790565 3 18202292389427129552 14840074 17 17775281656033996165 14856354 85 14764338362893633253 15131766 46 17243029110099896204 15183329 4 17775007924677935920 15348495 7 17821732779469982618 15419008 47 17749102267007863108 15799311 1 14836129840156495486 19319366 153 18272363157685829350 19489759 90 16660365844625020903 20715895 44 18411131420952518132 21623969 137 18413114956687142331 22149856 69 17774177733638662491 23198884 109 15267345115168530915 23522609 53 17346336898382652009 23559900 14 17987502861718509184 249057 3 18341894091984525422 335352 9 18344146987062071238 397830 11 17749962183478212778 4325135 7 17775000168013958868 4340502 62 17676206849167088394 5104073 3 18196099832554757067 5364581 5 17751087010044333005 6371009 1 18271798009030600304 > 578.6 18.46 2.73 1.57 3.83 0.8 -0.02 5.06 2.32 4.28 -0.78 -2.09 0.22 0.81 > 1237.927 > 324.3 > 2 5 10 $$$$