55355706 -OEChem-04252405423D 49 51 0 1 0 0 0 0 0999 V2000 -6.7150 -3.4343 -0.7480 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5179 1.0744 1.4963 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5169 0.7275 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 2.4868 1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 0.4570 2.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 1.8706 -1.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 0.8466 -1.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 0.6965 0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 -0.4162 -0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 0.4889 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 0.4083 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 1.1244 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 1.0424 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 0.2635 -1.8211 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2835 0.7604 -3.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 0.6880 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 0.1874 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8161 0.5818 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 -0.4198 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5468 -0.5299 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0182 -1.7317 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -1.6174 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.7953 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3970 -1.6001 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 -2.9338 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 0.8128 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -0.3850 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -0.6013 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 0.8628 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 0.7102 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.6860 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 0.8049 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 2.2183 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 2.1323 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 0.6523 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 -0.8313 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 1.8422 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 0.5683 -3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 0.2499 -3.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -1.3322 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0573 1.6171 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4151 -0.4417 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 1.7653 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8741 -2.5237 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -2.9931 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 -3.0819 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 -3.7704 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 1.7582 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9719 -0.3713 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 6 16 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 55355706 > 1.2 > 1 82 123 10 93 92 15 29 127 55 32 54 6 122 78 136 23 104 70 76 17 43 75 38 66 40 116 16 121 137 22 12 45 73 81 97 112 100 129 52 118 109 101 99 124 135 24 138 72 14 67 34 98 80 95 69 11 63 13 7 50 79 105 60 65 19 39 110 9 108 103 47 42 26 134 94 128 88 111 140 120 62 49 27 90 126 84 41 18 114 59 20 8 35 85 74 106 3 91 21 86 68 58 64 133 113 77 119 48 117 44 51 37 53 130 107 131 36 61 125 102 28 71 31 96 46 4 56 83 2 25 89 30 139 115 57 132 87 33 5 > 33 1 -0.06 10 0.27 11 0.27 12 0.36 13 0.36 14 0.33 16 0.57 17 -0.02 18 -0.15 19 0.12 2 1.5 20 -0.15 21 0.1 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 3 -0.08 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.65 6 -0.57 7 -0.81 8 -0.85 9 -0.55 > 7.2 > 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 3 17 18 20 21 rings 6 19 22 23 24 26 27 rings 6 7 8 10 11 12 13 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 034CA93A00000001 > 60.5033 > 45.688 > 10 15 16988840592347001304 10074138 170 16701435983592875222 10815517 723 16443906042832618477 11963148 33 17265242646394829919 12035758 1 16271929358830926631 12403259 118 17846506902363579193 12596602 18 18059856125953326498 12643181 29 15285357336224423184 12760667 363 16950282879723991588 13177829 20 18201715180777864576 13533116 47 18333453162049249740 13540713 4 16199049201347007141 13782708 43 17894910724185196012 13914758 101 18114180792459226157 14211702 104 18410583902685443335 14251752 14 12396294855066365576 14933364 13 9727632821376106867 15052358 14 14923936877959201759 15183329 4 14056998304222632463 15188451 53 18409727374283568559 15510800 12 17458356203898602258 15519825 34 18341319089545977722 16994733 274 9871746897303729926 1768 4 14979665646330199834 17857418 61 18260551121126084555 18222031 100 17095247999537189236 19377110 9 17632572751692971574 19611394 137 17203047499104837074 20028762 73 18408040702209964482 21223535 225 16588574324264761685 21279426 13 14996285850772928829 21307412 95 16298391240467344059 21365058 27 13110966452407159117 2215653 11 16298386863763618112 22224240 67 15482666896851776429 23198884 109 9439396935087406825 23536364 44 15719658901815639679 23559900 14 16009041634403543869 2747138 104 16343153531708153871 3004659 81 13479137878803632440 3014063 24 18186516622451273742 312425 54 18337395916029944354 32027 91 16587749750088265912 3633792 109 18187638073515269903 3663271 9 18202002097219793698 4015057 19 17168715262124661629 4046055 4 16733261236538126996 4058900 60 10953725678377627025 437815 12 16660362580096637004 4394409 98 15068621578129159546 439807 62 18338800152174131911 44062 13 15068635928004915113 5104073 3 16271102405680146055 543368 44 11527940141314933843 5758199 1 13758076320258152703 5911458 16 9799418857892149391 59682541 35 15913325836476707135 59755656 215 15791723083948173280 59755656 520 12607402199922482917 613672 6 17022913315409983090 6328613 192 8718834188905825967 9689198 14 10375878510704433639 9980921 52 18044067130020387162 > 536.74 20.35 2.52 2.08 3.75 2.17 0.74 12.46 -5.73 -2.21 -0.07 -0.04 -0.88 -2.32 > 1088.278 > 316.8 > 2 5 10 $$$$