60186259 -OEChem-04252423343D 62 65 0 1 0 0 0 0 0999 V2000 1.2914 -3.9931 1.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 -2.4203 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 1.9476 2.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 0.1099 0.6469 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.0185 0.8559 0.9528 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -3.1540 -1.6003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -0.2273 1.9120 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7516 -0.3316 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6584 -1.6979 1.6550 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5970 -1.7917 0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1780 0.6448 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 1.4797 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 0.4421 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 1.5876 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 -2.6843 2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -2.4791 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 0.8024 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 3.0056 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 1.3931 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 2.8157 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 0.7281 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 1.5569 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 1.8371 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 1.4328 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -3.1980 -2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 -3.8639 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 2.5350 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 2.0139 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 0.6530 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -0.1475 2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -0.2954 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -1.9228 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -2.3509 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 0.2210 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 1.6418 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 2.1837 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 1.8122 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 1.2469 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -2.4939 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 -2.6198 3.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 -0.2746 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 0.9608 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 3.4771 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 3.6463 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 0.8089 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 1.3813 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8939 3.5631 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 2.9253 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 0.4195 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 1.6232 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -4.6045 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 -3.9070 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -2.2142 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 -3.5345 -3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -3.4057 -3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.8124 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -4.9117 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2607 3.5152 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3338 2.6003 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 0.7208 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4912 0.2072 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 -0.0469 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 51 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 50 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > 60186259 > 1 > 1 9 2 3 8 6 4 5 12 10 11 13 7 > 28 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.01 24 -0.15 25 0.3 26 0.3 27 -0.15 28 -0.29 29 0.14 3 -0.57 4 -0.81 49 0.15 5 -0.47 50 0.15 51 0.4 58 0.15 59 0.15 6 -0.66 7 0.27 8 0.41 > 7.8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 cation 5 14 17 18 19 20 rings 6 5 13 21 22 23 24 rings 8 4 5 7 8 9 10 11 13 rings > 29 > 4 > 0 > 1 > 0 > 0 > 1 > 1 > 03965E9300000001 > 83.6083 > 45.676 > 10759866 29 18335127683909053443 11045515 52 17406558485975767230 11421498 54 17917157078800311833 11445158 3 18046325453835946206 11488393 25 18197513839084332811 11763715 3 16819124070815003394 12788726 201 17905316682961849474 13134695 92 17464814576111924562 13150687 139 18412268324433873580 13681431 1 17690846661838454176 14863182 85 17343480233971771463 15664445 248 17619073828221619902 16114785 44 18046918357191560784 1813 80 17477480911441249378 20739085 24 17765138484947360482 21304303 282 18047174522078788160 21304303 94 17917428679361768247 21344244 181 17703799127751512639 21344244 246 18128825140342316118 21524375 3 18409452487934688400 22620623 9 17914050056186302854 22907989 373 17913497006433549476 23419403 2 17546221442069920418 23558518 356 17974003148584877100 23559900 14 17698713711001900493 25147074 1 18116409583958644002 283562 15 17972596864290675322 3729539 64 17901410921740276142 394222 165 18335134241875488065 4409770 3 18058458770832893975 46194498 28 18049724014882543405 484985 159 16770740422780491718 59755656 520 18410570708197244412 6669772 16 18334584499616843262 81228 2 17833546074175095664 > 564.26 8.99 4.8 2.28 1.05 4.81 -0.48 -11.93 4.28 0.24 1.4 0.15 1.71 -2.39 > 1199.693 > 314.8 > 2 5 10 $$$$