68741 -OEChem-04242417353D 66 69 0 1 0 0 0 0 0999 V2000 5.0007 0.9040 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2171 -1.8674 -0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5662 0.0814 0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.7160 0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 0.4406 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9002 1.5221 0.3525 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5246 1.3091 -0.1678 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0408 -0.0880 0.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1862 0.9876 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4131 -0.9045 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -0.3636 -0.2525 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0252 -1.2249 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 2.8284 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 2.5152 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 2.4242 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 0.3497 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 0.8429 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 -1.6142 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 2.0749 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.6078 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 0.4110 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 -1.8777 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 0.6111 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3693 -0.6203 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0393 -1.4729 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 -0.7332 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 -2.6501 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 -1.9968 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 -0.5649 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 1.4729 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 1.3532 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -0.0421 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 0.8018 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -0.8884 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -1.7152 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -1.4625 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 -2.1413 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 3.6604 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 3.1094 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 2.8979 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 3.0274 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 3.3242 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 2.6933 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 1.2677 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 -0.4688 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 0.1539 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 -1.4846 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -2.5153 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 2.8940 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 0.2013 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9831 -1.5438 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -0.6800 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -2.5868 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 -2.3610 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 1.4898 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -1.0418 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 -3.3114 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0865 -3.2497 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3084 -2.3003 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -1.2001 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 -2.5680 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7060 -2.6621 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 -0.1013 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1895 -1.1388 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 0.2422 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1915 -1.9803 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 26 1 0 0 0 0 2 66 1 0 0 0 0 3 26 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 4 56 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M END > 68741 > 0.8 > 1 2 > 19 1 -0.57 11 0.14 15 0.14 17 -0.14 19 -0.29 2 -0.65 21 0.57 22 0.14 23 -0.15 24 -0.12 25 0.3 26 0.71 3 -0.57 4 -0.73 49 0.15 55 0.15 56 0.37 66 0.5 9 0.06 > 5.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 26 anion 4 25 27 28 29 hydrophobe 5 5 6 9 13 14 rings 6 11 17 18 22 23 24 rings 6 5 6 7 8 10 12 rings 6 7 8 11 15 17 19 rings > 29 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 00010C8500000001 > 88.643 > 50.894 > 10 15 16988840605432279120 10366900 7 14201113513905603101 10622 236 17485345001145597431 11456790 92 18059587897241098913 11524674 6 16845573132427157655 11578080 2 16807556281062044623 11719270 70 17917714590887266999 11963148 33 18412538791241515230 12107698 1 18413671322550546709 12166972 35 17967817153932000476 12236239 1 18186804672975266397 12422481 6 17346312645097684374 12516196 113 18412823573922174944 12616971 3 17703502285276386357 12760667 363 18412824690196881883 13533116 47 18335420188377402992 13685833 64 18409448077261433010 13782708 43 18113615711837990179 13862211 1 18410856559708413433 14216079 64 18411136931205849367 14251764 18 18411700993792878344 14341114 176 18408886264904808225 14347332 77 18409446951547595148 15183329 4 18411146826815728638 15196674 1 18411136978160560241 16728300 4 18192418676748062566 1813 80 17676489407261079940 1979834 28 17203613653763075894 20028762 73 18272652350528847222 21130935 74 18272089456873899675 21150785 3 16877948243806491110 21267235 1 18410859853906170449 21279426 13 18336540538659322925 21682296 61 18342746182312877215 21781051 124 17677632984873914243 21792934 111 18272644646032517777 221357 26 18408322198439211976 22223350 30 17701810218691904827 23522609 53 18121814739692154433 23559900 14 18263360451166904569 23569943 247 17823973438007264258 3004659 81 18113614599092950304 335352 9 18410855477766934709 3383291 50 18408319986457877858 350125 39 18410012139168454041 4073 2 18043815501018108474 4340502 62 14764351543589050316 46194498 28 16877662404937241060 465052 167 18343866606916671740 5104073 3 18130788962350930248 559249 180 18410853222993798913 5718773 13 18412541042025157487 59682541 52 14634860917394255794 59755656 215 18259985959286183171 59755656 520 17530963614180809379 6081469 158 18113612392381730135 6138700 20 18409729556680868947 86090 222 16486154824674926782 9896288 288 17773322218607060953 9996256 80 18411700971785350459 > 574.22 18.31 2.68 1.03 2.41 0.72 0.36 -12.15 -1.89 -1.53 -0.36 -0.63 -0.25 -0.64 > 1224.688 > 318.4 > 2 5 10 $$$$