53316290 -OEChem-04252400363D 56 58 0 1 0 0 0 0 0999 V2000 -3.9902 5.0924 0.7105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 1.6001 1.0067 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -0.5566 0.8645 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5004 0.5606 -0.8270 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 -2.2241 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 -1.5438 1.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -1.7274 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -0.4082 -1.6855 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.9452 -1.7718 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -0.4535 -1.0053 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3328 -2.0568 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -1.4599 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 -2.1584 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -1.0023 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 0.9458 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -0.9667 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -3.1081 1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 -1.7383 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 1.3435 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 1.8309 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -0.8073 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -0.0205 2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 -0.2616 -3.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 0.2985 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 2.6261 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 3.1136 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 1.0852 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 1.2447 1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 3.5112 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 0.4697 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -0.3895 -3.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8915 -2.5456 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 0.6516 -3.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 -0.7741 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -2.8320 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 -2.7474 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -2.7127 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 -3.4614 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -3.9975 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -1.5723 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 0.6668 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 1.5449 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -1.5447 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.1327 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 0.7933 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 -0.7048 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 2.9223 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 3.7915 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 1.8215 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 2.1129 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -1.3906 -3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9167 -3.3220 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4209 -1.6489 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3832 -2.9269 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 0.4930 -3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 1.6720 -3.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 18 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 27 2 0 0 0 0 22 44 1 0 0 0 0 23 31 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 30 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 53316290 > 1 > 29 66 7 12 50 26 6 95 32 34 90 88 63 31 24 64 37 5 97 38 62 22 16 75 79 94 99 59 52 60 86 58 80 11 39 72 43 48 69 92 40 30 82 67 17 21 78 73 98 19 57 9 85 71 76 2 49 20 91 45 61 25 54 36 96 41 46 55 89 3 87 83 42 33 56 77 28 23 10 1 35 65 44 93 74 8 14 27 51 68 13 47 53 4 15 18 81 84 70 > 45 1 -0.18 10 0.53 11 -0.04 12 -0.12 13 0.51 14 0.55 15 -0.14 16 -0.14 17 0.14 18 0.71 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.51 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.34 30 1.16 31 -0.29 32 0.28 33 -0.3 4 -0.34 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.57 7 -0.52 8 -0.7 9 -0.82 > 9.4 > 7 1 33 hydrophobe 1 6 acceptor 1 9 donor 4 7 8 9 14 cation 6 15 19 20 25 26 29 rings 6 16 21 22 24 27 28 rings 6 7 8 10 11 12 14 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AC20000001D > 85.9818 > 35.521 > 10169797 241 17036991767747642467 10369192 42 16844729888349053480 10670039 82 18334568054049689512 10985338 15 17912942591081499809 11049842 53 18044395845573962582 11445158 3 16484997227286758171 11578080 2 17417546721958434055 11763715 3 18049712211732282294 12107698 1 18340758364305967992 12156800 1 18265917824781597012 12788726 201 18189073017715067439 133893 2 15625940868185284583 13965767 371 17461434715806510293 14251757 17 17345761772334102444 15684970 41 17833841843019992019 16090146 7 17458065984220933323 17980427 23 17676486146695262407 21033648 29 18058431231787201832 21033650 10 18265638557649860094 21756936 100 18340750612248539018 283562 15 18261383456536142747 3052486 1 18334023773934112020 392239 28 18408040728189726041 44802255 64 17489012890932163988 46194498 28 17702949274441777048 5081480 168 16557932038362206572 5895379 119 18187942663547246622 7808743 9 18337947875088747697 9849439 229 17977950077691547085 > 632.49 11.9 4.17 2.79 7.06 3.62 -2.7 3.92 1.51 -8.78 1.7 4.24 -0.05 0.54 > 1342.139 > 354.5 > 2 5 10 $$$$