46505471 -OEChem-05082416313D 80 83 0 1 0 0 0 0 0999 V2000 1.4878 -0.9803 -2.1660 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 -1.0981 2.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 2.7057 0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 -3.8052 0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 4.1979 -0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 -4.9294 -1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1465 -0.2663 -0.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 -0.2866 0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0243 0.0097 -0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 -1.2907 0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 1.9071 1.8109 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 -0.8104 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0186 -1.3396 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8302 0.5126 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.2452 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -0.1809 1.6747 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3401 -0.7697 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1524 1.0822 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -0.9036 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -0.8897 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 1.2514 2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2830 0.5551 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -2.0046 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.0483 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 -2.8939 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -1.8115 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 -3.5900 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 -2.5076 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -3.3970 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 2.4896 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 2.2397 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 3.3137 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -4.1230 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 2.8136 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 3.8876 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 3.6375 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5340 -4.4582 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 4.4485 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4337 4.3641 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4974 -3.9799 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 4.6063 -3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 -1.2177 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 -1.6527 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 -1.8723 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 -2.0737 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 -0.1047 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 1.3566 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 0.5924 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0474 1.1268 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -0.7389 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9755 -1.6067 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1480 -0.1537 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9488 1.8175 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6491 1.6142 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 1.2616 3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 1.7865 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9484 -0.2521 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8115 1.0975 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1309 1.2381 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -3.1698 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8598 -1.0932 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 1.3248 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -4.2960 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 -2.3170 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 1.5984 2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 3.5581 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 2.6148 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 4.5451 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 -4.2152 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3974 -5.5421 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 3.7037 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 5.4487 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 5.0943 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8442 3.3797 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 -4.1995 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6281 -2.8943 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4736 -4.4599 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 5.5994 -3.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0063 3.8605 -4.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6184 4.5436 -3.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 19 2 0 0 0 0 3 24 2 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 36 1 0 0 0 0 5 38 1 0 0 0 0 6 33 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 30 1 0 0 0 0 11 62 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 32 66 1 0 0 0 0 34 36 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 37 40 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 41 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 M END > 46505471 > 1.4 > 3 14 17 41 48 11 6 15 35 23 33 19 45 8 47 20 21 43 37 18 44 13 7 49 9 1 40 39 28 10 38 27 16 36 26 24 42 5 4 46 30 22 32 12 25 31 29 2 34 > 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 15 0.3 16 0.36 17 0.27 18 0.27 19 0.57 2 -0.57 20 0.5 21 0.06 22 0.27 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 0.63 34 -0.15 35 -0.15 36 0.08 37 0.28 38 0.28 4 -0.43 5 -0.36 6 -0.57 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.81 8 -0.66 9 -0.81 > 15.8 > 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 41 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 16 19 20 rings 6 23 25 26 27 28 29 rings 6 30 31 32 34 35 36 rings 6 7 9 13 14 17 18 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02C59DFF00000003 > 124.4088 > 65.975 > 11297750 10 18058728147166339848 11991303 11 18337954472295170422 13150687 139 18193001405172990532 13540713 4 17917136300223027968 13690498 29 18201157754042336986 13911987 19 18196653986605534080 14556957 393 18189634898305846836 15198563 99 18411412956085131925 15276724 80 18199755919951074872 15444296 7 18189355531562511652 18365409 1 18409449150629269789 20775438 99 17628637449280154622 23516275 137 15983993501587960789 23576562 1 18334020527614758196 3103668 31 18410569617913548807 354706 35 18119803609130088077 4066623 53 18195809793650517757 4409770 3 18200883893788960666 44426701 291 14475804542617375813 > 793.36 22.37 7.9 2.32 49.71 0.09 -0.54 1.36 -13.48 -27.79 -3.56 -2.25 1.85 4.4 > 1654.613 > 454.4 > 2 5 10 $$$$