69424608 -OEChem-04262401433D 47 50 0 0 0 0 0 0 0999 V2000 -5.6933 -1.3370 -1.4269 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 -0.1127 0.3345 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7492 -2.2565 0.5488 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6636 -3.5673 -0.9325 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -1.4845 -0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 -2.2588 -0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 1.9559 0.3321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 4.2051 0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 2.8419 1.8515 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -0.3003 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 -0.2791 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -1.5382 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 0.7594 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 0.6515 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 -1.7878 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -2.0633 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 -0.9104 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 0.3524 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 0.5295 1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -3.2593 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -1.3752 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 -1.1560 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 2.9385 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 4.4590 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 5.8977 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 1.6182 2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -3.7673 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -1.8833 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 -3.0793 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 6.2071 -2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 1.5961 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 -2.7458 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 1.0693 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 -0.4335 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -3.8079 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -0.4445 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 4.2800 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 3.7790 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 4.9460 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 6.0949 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 6.5888 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 1.5344 3.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 -4.6979 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 -1.3486 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 5.5618 -3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 7.2475 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 6.0574 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 7 23 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 39 1 0 0 0 0 9 23 2 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 33 1 0 0 0 0 19 26 2 0 0 0 0 19 34 1 0 0 0 0 20 27 1 0 0 0 0 20 35 1 0 0 0 0 21 28 2 0 0 0 0 21 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 30 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 69424608 > 0.8 > 2 7 16 25 15 3 23 20 17 18 1 28 29 14 9 13 21 12 4 8 30 11 26 27 22 19 10 24 6 5 > 38 1 -0.34 10 -0.05 11 -0.2 12 0.23 13 0.36 14 -0.11 15 -0.18 16 0.05 17 -0.14 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 1.16 23 0.72 24 0.37 26 0.16 27 -0.15 28 -0.15 29 0.19 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.4 4 -0.19 42 0.15 43 0.15 44 0.15 5 0.6 6 -0.71 7 -0.62 8 -0.87 9 -0.62 > 6 > 9 1 30 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 donor 4 7 8 9 23 cation 5 5 6 10 11 12 rings 6 16 20 21 27 28 29 rings 6 5 11 14 15 17 18 rings 6 7 9 13 19 23 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042355E000000002 > 71.6749 > 45.781 > 11045515 52 18195536900034080586 11049842 53 17765152061803570496 11297750 10 18198330776740124864 12788726 201 17976547100595808786 133893 2 18056786383613833571 13590594 115 18267880388786397025 13757389 114 16033540153577100782 14950920 106 17984736461337816483 15297060 5 17695638737144964817 15927050 60 17842553226164707846 16988056 13 18336256903715177933 17980427 26 15982252064116235792 18785283 64 18265331900757744490 20642791 105 17688587165871064602 20642791 239 18122654848785893286 20739085 24 18266444576850770736 21049683 271 18342463634290434474 21641784 216 18121808070102718910 22182313 1 18266999731343194461 23366157 5 18339077219459141035 23559900 14 18409450319224344667 24771750 20 17977399548402666526 283562 15 18051986814092038954 3103668 31 17905050257508768725 3388396 114 17902275258249420212 340366 18 17760365887846389580 350125 39 18202570553574482963 4066623 53 18264195916257590189 4409770 3 17546166298794539017 5081480 168 18343863312107329861 5104073 3 18060425738050487763 59755656 215 18129659828385876064 9981440 41 17765705115492686475 > 563.39 9.62 7.81 1.72 9.38 17.36 -0.22 -14.94 2.03 -3.11 5.03 -1.09 2.24 2.26 > 1242.868 > 304.1 > 2 5 10 $$$$