66539917 -OEChem-04252408373D 66 69 0 0 0 0 0 0 0999 V2000 1.6572 1.7649 2.8846 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7796 1.1003 0.1119 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 1.4552 0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6733 -0.1565 -1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 1.5629 -2.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9801 -1.6070 0.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 0.5965 0.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3100 -1.4266 -0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8479 -2.5537 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2327 -3.6738 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1128 -1.8306 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 -3.1444 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4683 -0.4855 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 0.3220 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 1.7608 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 1.8685 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 1.5562 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 0.3871 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 1.6102 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 1.7124 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 1.7070 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3132 -0.0349 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 1.6047 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 -0.2531 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1388 0.0501 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6878 -1.2691 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 1.4369 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -0.8735 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 1.2258 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -1.0845 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5058 0.3708 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4278 -0.6705 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6408 -2.3023 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0031 -1.9903 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8876 -0.3595 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 1.6235 -3.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8888 -4.4105 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 -4.2015 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 -3.2735 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8310 -2.5429 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6086 -1.3148 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 -1.0852 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 -3.9415 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 -3.5790 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8958 -2.4082 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7435 -1.7785 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 -0.3409 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 0.6673 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 2.6479 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 2.2042 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -0.1933 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 1.7530 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 1.5720 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 2.4327 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 -1.7001 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 2.0769 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 -2.0751 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8337 1.4029 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3200 -3.3369 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7252 -2.7970 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2961 -0.3840 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0730 0.6312 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4340 -1.0817 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 1.5751 -4.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 2.5758 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 0.7593 -3.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 13 2 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 46 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 51 1 0 0 0 0 8 24 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 53 1 0 0 0 0 25 26 2 0 0 0 0 25 31 1 0 0 0 0 26 33 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 66539917 > 1.2 > 2 23 10 51 66 34 65 36 27 80 49 14 18 76 63 20 44 55 81 30 79 16 8 71 26 69 15 46 54 45 74 24 64 82 83 21 32 12 43 41 28 78 61 37 72 62 31 22 50 17 70 13 39 6 38 75 60 53 59 4 57 52 77 40 67 58 33 47 73 11 5 25 68 35 42 29 1 19 9 3 56 7 48 > 44 1 -0.18 13 0.57 14 0.34 15 -0.14 16 0.51 17 0.08 18 0.1 19 0.08 2 -0.08 20 -0.15 21 0.18 22 0.05 23 -0.15 24 0.33 25 0.04 26 0.23 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 0.14 36 0.28 4 -0.57 46 0.37 5 -0.36 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 -0.87 8 -0.57 9 0.3 > 10 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 acceptor 4 9 10 11 12 hydrophobe 5 2 8 24 25 26 rings 6 15 17 19 20 21 23 rings 6 18 22 27 28 29 30 rings 6 25 26 31 32 33 34 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03F7518D00000002 > 122.6968 > 60.979 > 10168742 298 17749116581870258507 10209105 3 18411133602453207835 10533779 47 18060699515669863347 10930396 42 13901904501555770459 11386260 185 16732987569812070660 11409948 35 18412823556078057146 11456790 92 16845855698061388593 11534866 41 17632583730315728742 11607047 74 18189620626336439180 12013929 2 18409162209192672041 12089408 11 18410293653570224489 12539745 222 18059859415503344632 12592606 108 18409448077029253018 13383665 225 13118271517499197575 14202775 3 18336548317953450131 14216079 64 18411981348031187602 14344974 52 8070023376882407201 14359421 15 17896314720017029362 15065858 18 18341606062724008801 15198563 99 16515678901559964636 15219723 13 18409733964098719179 15247644 1 18341047541478767839 15347590 135 14549020949344764714 15419008 47 17846777447640500401 15840311 113 18187644751857905084 19301679 30 16988292976065494200 2026 5 18339921520315490262 20766409 102 8790890683897135971 21057603 199 18333448738049131530 21102433 48 17988637541657272175 21792961 116 18273492369998510649 21792965 169 17603882099483692077 21895431 317 17918273130173168975 232437 2 18412544310500245643 23569917 315 18262804085947591595 2835820 83 18338796694736268058 353859 58 17975974260008912402 439807 62 18413672426631162648 45270241 37 11097844178078912752 474113 269 18273217482609978314 57828716 72 16371017326591018798 6081469 158 18335138695909827525 6201320 215 17632301108910109633 9937071 3 18410011056810354858 > 714.03 42.97 3.07 1.62 39.06 2.17 -0.51 38.17 -3.87 -7.67 0.14 -3.94 -1.13 -0.91 > 1517.807 > 401.9 > 2 5 10 $$$$