3161521 -OEChem-04192415343D 47 49 0 0 0 0 0 0 0999 V2000 -1.4413 2.9468 -0.2918 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6446 0.0233 1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.1066 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -2.4850 0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5535 1.2241 -0.0184 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6425 2.3068 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 0.3319 -0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8289 0.4084 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -0.1640 -0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2880 1.2217 -0.0436 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7786 -0.3395 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 0.4864 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1525 0.3121 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 1.1265 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 0.2328 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 -0.0935 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8070 -0.8223 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 1.3631 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 -1.0344 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 1.2321 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -1.1653 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -0.0321 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1397 -1.3308 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -1.3410 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -1.1535 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.0663 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -1.3053 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 0.0105 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 -0.2802 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -1.4002 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -0.5005 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 1.1127 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 1.3361 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7383 -0.2420 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6016 1.1526 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 2.1614 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1963 -1.6692 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9633 -0.1383 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -1.9322 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 2.1146 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -2.1764 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0215 -2.0247 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7883 -0.5106 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6588 -1.8650 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.7076 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7019 -3.1402 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0003 -1.6763 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 9 45 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 3161521 > 1 > 1 24 16 7 5 9 8 30 22 36 32 25 4 35 17 14 29 33 20 6 27 19 11 23 15 21 26 3 28 34 18 13 10 37 2 38 31 12 > 33 1 -0.18 10 0.96 11 0.37 12 0.37 13 0.3 14 0.3 15 0.1 16 0.57 17 0.06 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 24 0.71 25 0.05 26 -0.15 27 -0.15 28 0.22 3 -0.28 39 0.15 4 -0.57 40 0.15 41 0.15 45 0.37 46 0.15 47 0.15 5 -0.52 6 -0.52 7 -0.84 8 -0.66 9 -0.55 > 8.2 > 12 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 9 donor 5 3 25 26 27 28 rings 6 15 18 19 20 21 22 rings 6 7 8 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00303DB100000001 > 81.276 > 60.988 > 10 15 17676206888480494536 10299344 5 18060699485335942687 10391435 84 17967816093518079795 106641 1 18131631192494335243 11135609 99 18269273629682197951 11315181 36 18343021082881145777 11638347 137 16805316675008418986 11719270 70 13695867017663665216 12120059 9 16732700562653693147 12236239 1 18130788919601177419 12516196 113 18410011013733944236 13685833 64 18408604751827084867 13899415 154 17346877845313171376 13914758 101 8070033276486683831 14142895 15 18337391651190794228 14170010 4 18186522116194266100 14251764 18 18060419118887880303 14251764 46 16950281810593314543 1454969 45 18413670209943020639 14849402 71 18272372013855652785 14856354 85 16774074085932405477 15419008 47 17240196638464529781 15728490 51 18272650177617987935 15840311 113 18409452501383722916 15849732 13 18259984872880568407 16120349 18 18336545005704937508 20105231 36 14189576346874319877 20157964 124 18409166598464761902 21049683 271 18413106186248418513 21150785 3 18342455954366637271 21267235 1 18412544306574381143 21315763 28 18339079290123507474 21521721 280 18410857663731553018 21781055 127 15122967191638136139 22224240 67 18113618984297179874 23522609 53 17916605184166609024 23559900 14 18337665420996630416 24771293 8 18341058444970624585 249057 3 15574721309064785967 283562 15 18189053088877039953 34797466 226 18060423500276749148 4073 2 18334580169868238226 4325135 7 18343019991569237972 54039377 194 18200589315927833591 5758199 1 18273496766884465954 59682541 35 18333733541402806600 5969126 39 18261107431814875965 6691757 9 16487254384048424135 67123 10 18411699898465591055 9831232 110 17559123056229759294 > 528.83 26.75 2.11 0.9 1.06 0.69 -0.04 -3.89 -0.34 -2.42 0.09 1.6 0.05 -0.83 > 1118.345 > 297 > 2 5 10 $$$$