23641049 -OEChem-05042401553D 63 67 0 1 0 0 0 0 0999 V2000 -6.9567 -0.5796 1.1444 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 1.5503 0.9013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 1.7713 2.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 1.3782 0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -2.0562 -1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 0.1184 -1.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 1.5391 1.4906 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -0.4844 -0.2447 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 1.3752 -0.6663 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7391 2.0826 -0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9775 1.5557 -0.8043 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5423 0.1912 -1.4206 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9857 2.1530 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 0.8443 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 1.7633 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0453 1.4959 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -0.9495 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -1.0124 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 3.2923 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 1.3458 2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 4.3309 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 3.9704 -2.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -1.2678 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -1.4091 -1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -1.7252 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 2.6582 3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.5185 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 -2.8346 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -0.6504 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -2.6506 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 -3.2313 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 -1.4157 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 -3.4158 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -4.4169 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 -2.7983 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 3.1672 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 2.2597 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 0.2719 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 2.5414 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 1.4684 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 2.9020 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 0.8829 3.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 0.6644 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 4.7110 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 3.9571 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 5.1976 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 4.4216 -3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 4.7612 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 3.2491 -3.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -0.8596 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -1.4237 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 3.1396 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 3.3556 3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 2.4933 4.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -2.8160 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -3.3759 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 0.4206 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -3.1662 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 -4.4914 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 -4.1069 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -5.1545 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -4.9210 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0185 -3.4090 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 26 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 23641049 > 0.8 > 1 6 11 3 5 4 12 2 7 9 8 10 > 38 1 -0.11 10 0.06 11 0.06 12 0.44 14 0.57 15 0.57 16 0.57 17 0.69 18 -0.14 2 -0.57 20 0.3 23 0.12 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 0.11 33 -0.15 34 0.14 35 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 63 0.15 7 -0.42 8 -0.24 9 0.36 > 5.6 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 19 21 22 hydrophobe 5 6 8 9 14 17 rings 5 6 9 10 11 12 rings 5 7 10 11 15 16 rings 6 18 24 25 27 28 31 rings 6 23 29 30 32 33 35 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0168BBD900000001 > 117.0798 > 56.524 > 10006869 2 16774087271466414369 10165383 225 18058457680544658016 10985338 8 14835029280588438969 11135609 12 18259700094989376860 11578080 2 18336825269859852940 12156800 1 17753871849311070363 12160290 23 17386561341806054061 12293681 25 18263901329124824837 12422481 6 18198883976806840522 12549972 3 18125419956872781504 12633257 1 17914636972363288403 12788726 201 17821722853906634345 12988421 55 17269720849716900016 13140716 1 18270688540998264269 13149001 5 17981585097170141276 13540713 4 18265598919048753108 13636023 51 18341618143796852541 13692114 37 17827901951011034453 14725015 67 18263083232429652299 14790565 3 17545333324379704469 15420108 30 17344901039355183974 15475509 84 17988093183540407305 15664445 248 18043259143576138549 15775530 1 18269253725727425780 1813 80 18042405901637011429 20600515 1 17695916531893248068 20642791 105 17972599879305151407 20691752 17 18042141949667815857 20739085 24 17902511828551993061 20775530 9 18411986836250838382 21033648 29 17916309527386468225 21421861 104 18260827128688730922 22182313 1 18338780248161175661 22223350 30 17830438493237022171 23419403 2 18129652015608626100 23523788 1 18263062453440886450 23559900 14 18338525230689488063 244849 19 18197195010576322533 25223398 141 17752776732094545909 3411729 13 17774162438869282898 4409770 3 17899419688827892093 484989 97 18117837695129016389 5104073 3 18058751207579546627 70251023 43 17968958438564508933 7288768 16 16409545496899626512 9981440 41 17337250555808095856 > 687.81 10.51 5.58 2.31 10.98 0.2 -1.11 -10.18 -3.88 -0.95 1.03 -1.77 2.43 4.3 > 1499.002 > 383.7 > 2 5 10 $$$$