57117418 -OEChem-04242402243D 50 51 0 1 0 0 0 0 0999 V2000 -1.0593 1.2464 1.7142 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -5.4272 0.2997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 -2.4956 0.5577 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 3.8177 1.3553 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 4.2097 -0.6661 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 3.6124 0.8687 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 -0.2297 0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -2.8218 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 -0.9785 -1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 1.2650 -0.8848 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 -0.0184 -1.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 2.6236 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 1.5291 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 0.7339 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 3.6236 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2166 3.3611 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 -2.0228 0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8642 -1.4332 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 -0.1647 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 1.9289 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -1.0309 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -2.7577 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 1.0161 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -1.5275 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 -2.5693 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -2.9428 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 -3.8937 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -3.7994 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 3.3464 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 1.7993 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0079 2.1561 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 1.9690 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 0.8338 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 1.3860 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 0.2262 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 4.0216 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 3.1735 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0315 4.4705 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 3.8694 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8426 4.1116 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 2.6605 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 -1.4525 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 -0.6480 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -3.5011 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 -3.6820 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 -2.3874 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -4.6751 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7686 2.1360 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 1.0202 -2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 2.6309 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 9 21 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 11 19 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 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 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 57117418 > 1.2 > 1 14 69 80 38 81 43 64 47 10 73 51 74 9 23 49 17 84 78 70 55 40 29 8 61 60 44 77 6 75 25 16 34 41 21 86 24 72 65 54 5 36 58 13 4 71 52 32 26 28 12 68 62 66 27 3 39 7 11 15 20 33 76 35 45 2 30 22 85 82 83 63 42 67 56 50 46 59 18 31 19 48 57 79 37 53 > 27 1 -0.12 10 0.31 11 -0.71 14 0.28 17 0.34 18 0.05 19 0.23 2 -0.18 20 -0.33 21 0.66 22 0.08 23 0.12 24 -0.15 25 0.19 27 0.18 28 -0.15 29 1.2 3 -0.19 30 0.26 4 -0.34 43 0.15 47 0.15 5 -0.34 6 -0.34 7 -0.43 8 -0.36 9 -0.57 > 9 > 6 1 11 acceptor 1 8 acceptor 1 9 acceptor 3 12 15 16 hydrophobe 5 10 11 19 20 23 rings 6 18 22 24 25 27 28 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03678AEA00000001 > 54.9718 > 30.454 > 100830 39 18194965365274938992 10290309 65 18341057410400815342 10675989 125 17979635632810637904 10937287 8 18409730634343321606 10951579 204 18193295185891122148 11059845 2 18194372616895941224 11135609 187 18336817612096785341 11297750 10 16600116236418619171 11408170 253 17759257571715369324 12107183 9 18262221246079198322 12788726 201 18263914604801087139 13726171 33 18341056306377560184 13965767 371 17896602769686121630 14251764 75 18340494361130039264 14739800 52 18339067311834369698 14790565 3 18196096530125988441 14849402 71 17977667502633210690 14932702 115 18201722916146633008 155225 5 18339644559460216464 16728433 281 18196111022216771852 16992779 147 17909005209244569817 16992787 43 18341891910088320037 21133410 221 17270008952023795384 22956985 138 16173694901207921010 245318 6 18115040648958966036 24771293 8 18056213590318848683 24893989 43 12360792243440356716 283562 15 18337109064150804875 376196 1 18341897338288951798 4144715 1 18264777722351615330 4487111 67 18338233890183201336 474 4 17832708968091035219 48014 12 18044386156650079820 550186 7 17983030122243608926 57527585 21 17203338792503107843 5951187 136 17841723910865791364 6201320 215 18127125502268353808 6371009 1 18121759656751231738 7808743 9 18338796848847889530 7970288 3 10773032508593808084 9849439 229 18410015399143648836 9981440 41 18337950095592283683 > 564.46 13.27 7.47 1.19 26 1.76 0.04 -18.19 0.89 -3.86 -1.15 -0.25 -0.64 0.14 > 1168.727 > 328.5 > 2 5 10 $$$$