69383525 -OEChem-04272400443D 77 79 0 1 0 0 0 0 0999 V2000 6.7505 1.0910 -1.4761 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 0.6131 0.6118 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 2.6525 -0.1024 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7298 -0.2993 -1.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 -3.3079 -1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 2.0898 1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 -0.6653 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9867 -0.8011 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 1.7481 -0.3805 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 -2.1443 0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 0.2819 0.7049 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 -5.8243 -1.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 -2.2531 0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3169 -2.8585 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 -0.4763 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1133 -1.7489 2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 1.5593 -0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8517 0.0817 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 2.4498 -1.1968 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4774 -2.6196 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -2.1038 0.5378 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9558 2.1707 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 3.9236 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 1.6735 0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5159 -3.2834 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 1.9100 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -0.7772 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -3.4091 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 3.0539 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 2.5901 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 -4.5769 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 2.3212 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -4.7202 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 1.3879 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 3.0045 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 1.1380 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 2.7549 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 1.8216 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 1.5521 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 -2.5341 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 -3.1268 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 -3.7678 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 -0.2419 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 0.3732 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 -1.7740 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 -1.8355 3.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 1.7835 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0717 2.2823 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -2.0555 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 1.6045 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3572 2.2968 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1389 1.1271 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -1.6287 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 4.1523 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 4.5892 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 4.1899 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 1.7792 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -3.2032 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -4.2111 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 0.0801 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 -3.5556 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -2.4789 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 2.4867 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 3.6387 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3085 3.0299 -3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7811 4.0919 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7744 2.6986 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -5.5050 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -4.4171 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -4.9016 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 -3.7969 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 0.8505 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 3.7321 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 0.4072 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 3.2914 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -6.6943 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -5.9399 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 9 50 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 53 1 0 0 0 0 11 24 1 0 0 0 0 11 27 1 0 0 0 0 11 60 1 0 0 0 0 12 33 1 0 0 0 0 12 76 1 0 0 0 0 12 77 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 22 29 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 M END > 69383525 > 1.2 > 8 65 7 49 32 47 51 26 16 28 53 44 48 39 43 6 10 27 56 30 66 68 50 19 21 2 63 52 67 62 61 54 36 55 25 22 45 37 38 4 60 41 23 14 46 1 42 31 57 20 64 58 59 12 24 29 13 35 40 3 5 33 34 15 18 9 11 17 > 39 1 -0.34 10 -0.73 11 -0.73 12 -0.99 13 0.36 15 0.3 17 0.36 18 0.57 2 -0.34 20 0.57 21 0.36 24 0.36 26 0.57 27 0.57 3 -0.34 30 0.14 32 -0.14 33 0.27 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 1.16 4 -0.57 5 -0.57 50 0.37 53 0.37 6 -0.57 60 0.37 7 -0.57 72 0.15 73 0.15 74 0.15 75 0.15 76 0.36 77 0.36 8 -0.66 9 -0.73 > 10.8 > 13 1 10 donor 1 11 donor 1 12 cation 1 12 donor 1 23 hydrophobe 1 29 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 8 13 14 15 16 rings 6 32 34 35 36 37 38 rings > 39 > 4 > 1 > 0 > 0 > 0 > 1 > 54 > 0422B56500000008 > 91.2866 > 65.973 > 10290309 65 18412833494674701526 11135926 11 18342741788936029537 11285246 1 17194572609538704398 11513181 2 18272355456608871415 11578080 2 18187081715978075463 12522641 33 18188196617334179061 13540713 4 18261682476390778347 14040221 97 18261402164775023340 14415360 78 17827631457922646117 15021287 119 17459465727264190108 15183329 4 18338232803788525520 15276724 80 18048319143316395276 15439362 3 18193270784905305605 15781502 409 18114471162329577762 17627616 140 18411700963697004474 20609170 92 18335140869036477277 20771845 165 18043807589836880453 21057603 95 17766566755069277481 21792965 270 18261686874405673337 23559900 14 18197487433498458946 25223398 141 18261956374285952149 3298306 158 18342170089833181836 3383291 50 18270966881509043018 5085150 59 18341601660514263098 5265222 85 18192999442257248996 > 732.4 15.9 6.91 1.68 12.63 7.88 -0.25 -9.88 3.54 5.12 2.35 -2.01 0.05 4.97 > 1519.615 > 417.9 > 2 5 10 $$$$