64748623 -OEChem-03282407553D 40 41 0 1 0 0 0 0 0999 V2000 2.4811 -3.4387 0.0685 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -2.1736 1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 2.9639 -0.4417 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0014 3.1867 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -1.1122 -0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 2.4706 -0.1494 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3073 0.7410 0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9798 -0.5994 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 -1.5597 0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0616 0.5173 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 -1.7472 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -0.4176 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 1.6345 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 2.9759 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 -1.4639 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 -0.9009 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 0.4866 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -1.7171 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 1.0580 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8331 -1.1458 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9654 0.2417 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 1.2505 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 -1.0804 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.4181 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -2.5364 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 1.4614 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 0.0972 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 -2.2892 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -2.3654 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -0.6066 -2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 0.0718 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 1.1482 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 1.8018 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 -0.4847 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5177 3.4384 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 3.6591 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1707 2.8948 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 1.1070 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -1.7682 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 0.6517 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 64748623 > 0.8 > 1 33 2 16 48 31 39 13 36 29 19 17 10 7 38 43 23 25 4 52 18 15 40 34 11 3 5 28 42 20 27 26 51 24 6 8 12 14 41 9 30 37 46 47 21 54 49 53 35 32 44 50 22 45 > 18 1 -0.18 15 0.54 16 0.09 17 -0.15 18 0.18 19 0.13 2 -0.57 20 -0.15 21 -0.15 3 -0.52 34 0.37 38 0.15 39 0.15 4 -0.52 40 0.15 5 -0.73 6 0.91 9 0.3 > 6.2 > 8 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 6 16 17 18 19 20 21 rings 6 7 8 9 10 11 12 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 03DBFC4F00000001 > 46.4803 > 40.677 > 10498660 4 17968361425441390437 10906281 52 18335430037212543234 11265709 11 17830448385275503874 11615756 256 18262524800332640789 116883 192 17766564551824296718 12633257 1 18261382326373602792 13134695 92 18263917748996423726 13464514 151 18409175437000762554 13590594 115 17976821991402640584 14123250 116 18339921623314797977 14250199 8 18410568483483227799 14466204 15 18197490930282846328 14790565 3 18192440877792737916 14848178 96 18334291006773038284 15042514 8 17111566693477326626 15295992 7 18041574558618133523 15664445 248 16190815268130325599 18186145 218 18114180834881313426 18335252 114 17905597806147517845 19930381 70 17547851219276860737 20567600 299 18343863329387756560 21033648 29 17167855327824621597 21041028 32 17757832225959869354 21478907 32 17544758928871312274 21503847 285 18337394837771716952 21709351 56 18413106178143319558 21860390 5 18341335513658439406 21864079 5 18410576184486144697 22182937 141 18261680392893419715 22749437 52 18117834619225751685 23227448 37 18412549782504871509 23402655 69 18341615893297351406 25 1 18333734615503761610 3082319 5 17917988399463190439 312425 83 17774457056546529724 474 4 18408317813098131378 53777708 50 18342171180950560591 543358 83 18340208488444050558 5895379 119 18059855013414410800 59027123 10 18201720669181806855 633830 44 18408888421010071830 7288768 16 17968103074547905297 7832392 63 18341331093641452723 84936 182 18271239542774837056 9971528 1 18270107995186914682 9981440 41 18121771996492954306 > 406.47 9.57 3.72 1.22 3.4 1.93 0.22 4.73 0.99 -2.5 -0.21 1.43 -0.38 -1.56 > 836.949 > 233.6 > 2 5 10 $$$$