46907787 -OEChem-04252417073D 56 59 0 1 0 0 0 0 0999 V2000 -0.1192 6.3167 1.4705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -1.3800 -0.8085 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -1.2481 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.7156 -1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 -2.2692 0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.2285 0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 -3.5298 1.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 -4.0947 1.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -1.6359 -0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4427 -2.4608 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 0.0226 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -1.2088 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -2.1087 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 0.5053 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 0.7958 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -3.3557 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 0.1535 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -0.4903 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 1.9464 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 -1.2741 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 2.1519 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -3.6374 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 0.6220 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -1.0987 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -0.5772 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 0.9586 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 2.4924 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 2.7518 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 3.8439 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 4.1033 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 4.6493 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -1.7354 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -3.1525 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -2.0413 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 2.9283 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 2.3763 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 2.2314 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 -3.9669 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -4.4652 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -2.7898 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 1.6246 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9514 -0.0297 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.6657 -3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -2.1908 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -0.8699 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5847 -0.7221 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -0.1848 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 -1.6203 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2822 -0.0186 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 1.1337 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 1.3060 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 1.6168 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 1.8761 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 2.3386 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 4.2554 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 4.7190 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 M END > 46907787 > 0.8 > 4 39 10 38 40 17 5 16 37 11 46 12 47 25 8 49 6 23 20 24 35 1 43 41 33 34 27 7 29 48 32 31 26 22 2 30 36 51 18 50 28 13 3 42 21 14 15 9 45 44 19 52 > 32 1 -0.18 10 0.01 11 -0.09 12 -0.04 13 0.06 14 0.45 15 -0.18 16 0.01 17 -0.14 18 0.28 19 0.09 2 -0.08 20 0.66 21 0.18 22 0.18 23 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 0.18 4 -0.57 5 0.38 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.7 7 -0.34 8 -0.34 9 0.43 > 5.2 > 9 1 4 acceptor 1 6 acceptor 3 5 7 10 cation 3 5 8 16 cation 4 18 24 25 26 hydrophobe 5 2 11 12 15 17 rings 5 5 7 8 10 16 rings 6 19 27 28 29 30 31 rings 7 5 6 9 10 11 12 14 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBC18B00000004 > 94.0531 > 48.248 > 10006869 2 17907022781690401473 10032420 55 17972565915151804527 10165383 225 17967807207678948943 10675989 125 17323499810272414949 10871710 139 18125445207001429689 10937287 8 17691132535120496048 1100329 8 18339377322093922409 11115154 58 17774704404488806349 11297750 10 18045217404419710023 12293681 160 18264756693410453687 12788726 201 18268137669885073440 13140716 1 18339089275816865360 13149001 5 18265036093833740031 13540713 4 17756414217349480543 13911987 19 18261673675390612511 140371 6 18411428289018171180 14363568 33 17690574395530108624 14400156 260 17911504404171331537 14790565 3 18120092784619027373 150020 26 17764296641445970264 15230672 131 16682040874159646496 15351339 4 18190443979607149467 15420108 30 16753797674076956770 15775530 1 17905034104020236367 15927050 60 16685992501599763806 15968369 26 17978205464667526468 16114785 44 18055928601393712929 19319366 153 17975403617429615245 20600515 1 18335715922366059749 20642791 105 17967811686465285286 20642791 239 18186519903790398821 20775438 99 17261274491365754527 21049683 271 17540276648907509830 21639891 77 18261956348642281747 23558518 356 17619341014058641735 23559900 14 18265604562445505476 283562 15 18266733576230258289 3178227 256 18335150761395945985 3298306 158 17763463216090613340 394222 165 16953084319645904627 44280117 145 14232652360999987365 469060 322 17750821886055480465 5171179 24 18122900104008192227 7226269 152 18409443670377236190 > 612.02 9.52 7.1 1.78 14.78 9.82 -0.39 -6.56 -5 -3.37 5.69 -1.41 0.23 1.75 > 1309.701 > 343.8 > 2 5 10 $$$$