49798929 -OEChem-04162417433D 39 41 0 1 0 0 0 0 0999 V2000 -7.3182 0.7871 -1.0029 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -0.8625 1.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -1.1584 -0.2366 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 1.1157 0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 -3.2433 0.5266 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 0.3518 -0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8075 1.0894 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 0.7189 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 0.6808 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 1.0929 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 -1.9276 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -1.9919 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 0.1255 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 1.0166 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 1.4287 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -3.2101 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.3905 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 0.2823 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -0.8400 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 1.5548 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 -0.6898 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 1.7053 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 0.5830 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 0.6382 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 0.6361 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 2.1410 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 1.8685 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 0.3898 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 1.1174 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -1.5136 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 -1.6371 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 0.9864 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 1.7160 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 -4.1111 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 1.6509 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 -1.8405 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 2.4570 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6379 -1.5745 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0986 2.7042 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 M END > 49798929 > 0.8 > 2 31 46 17 33 76 20 88 69 82 85 47 35 22 34 67 65 45 55 70 59 79 58 64 49 77 32 43 4 87 86 62 83 8 44 14 78 89 72 71 9 28 40 18 39 74 25 57 68 30 53 37 19 73 63 7 54 84 56 51 75 5 42 21 36 38 81 60 6 61 80 50 52 41 16 29 66 48 3 23 24 15 1 13 11 26 27 12 10 > 36 1 -0.11 10 -0.15 11 -0.3 12 0.04 13 0.54 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.11 27 0.37 28 0.15 29 0.15 3 0.05 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 5 -0.57 6 0.4 7 0.3 8 -0.14 9 -0.15 > 6 > 7 1 1 hydrophobe 1 2 acceptor 1 4 donor 3 3 5 12 cation 5 3 5 11 12 16 rings 6 18 19 20 21 22 23 rings 6 8 9 10 14 15 17 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7DF1100000002 > 52.4318 > 35.521 > 10693767 8 17702950232045626038 10906281 52 18041014928833070149 11421498 54 12894810103090677612 11488393 25 17701841907145211838 11719270 70 18411973637932258914 12236239 1 16298101012463490721 12596602 18 15285644321528616705 12633257 1 16588024649385461964 12730499 353 18410862053456920899 12788726 201 17274546408793287865 13052359 8 18266464398219988186 13083527 12 18192421966655620650 13150687 139 18201444675174450470 13257819 101 17458614623136978823 13673619 4 11671782676287526083 13685833 64 11167940273315826237 13968360 50 18410290294378388998 14251764 30 10303823076771538684 14528608 73 18343582945042283253 14617045 38 18343586253016206367 15475509 35 13182739187086212788 15537594 2 17917706912366170487 15849732 13 18113619011100627156 15961568 22 17894632530637840629 173720 79 18336256929816829290 17980427 23 17241052122913933687 18681886 176 18336827610506246160 20197701 30 18341896324776454710 20554085 129 18200296806472640848 20567600 347 18408888425616340562 20645477 70 18269835324834800727 20721686 124 17822282466612594419 21033648 29 18270110353044949904 21054139 6 18271236231265439527 21267235 1 10303812116584451653 21285901 2 17968373430102251925 21344244 181 17060071362378892782 21521239 73 17561090181115189606 22182313 1 18194994973914561234 22393880 68 18060129981657891247 22950370 63 10303823076897840396 23402539 116 17749384905762012813 23559900 14 17982727476851005459 23569914 152 16550879556318546029 23622692 88 11602821315509451633 2871803 45 18131636672719766984 3004659 81 18265329508940995483 3472631 163 17095528417741058837 3759504 43 18189339133651480554 4072396 5 18261100873151446768 4280585 95 17337046892759376518 5104073 3 18263932047211012897 57634706 306 18126829711195032288 59755656 215 18411133637198106869 59755656 520 18340481261954300110 67856867 119 18337667495149297370 7495541 125 11527942369959965616 8509985 295 8142079870896906955 8863177 126 11815314062507685165 9981440 41 18187933910114280067 > 458.46 15.02 2.61 1.23 13.41 2.79 -0.13 -9.43 -4.39 -1.66 -0.07 -0.79 0.01 0.29 > 972.515 > 261.6 > 2 5 10 $$$$