57396876 -OEChem-04192415593D 53 55 0 0 0 0 0 0 0999 V2000 4.6876 1.2889 1.5127 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 0.6564 -1.3076 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 2.3666 -0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 1.7487 -1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 0.0980 -2.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 1.0751 -0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 0.7602 0.6921 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 1.7230 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1466 0.5297 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 2.7992 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0828 0.3554 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 -0.5208 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 0.2525 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 2.3649 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 -0.0168 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2156 -1.1411 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -1.2042 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 1.6622 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 -2.3490 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2870 -2.0261 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -0.6598 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 -0.4438 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 -1.9531 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -1.5211 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -3.0305 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -2.8145 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 2.0187 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 1.4740 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 3.0102 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 3.7425 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 -0.4534 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 0.3932 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -0.0388 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -1.3146 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1052 0.8748 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2220 0.5878 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 2.2548 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 3.1406 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -0.9559 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -0.1836 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -1.4954 -2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0126 -0.3950 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8681 -1.2110 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 -1.6758 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.2319 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 -3.0520 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4441 -2.8826 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2461 -1.5118 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5227 -2.9752 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 -2.1598 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -1.3738 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -4.0377 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 -3.6535 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 2 21 1 0 0 0 0 3 18 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 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 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 57396876 > 1 > 1 201 30 200 73 202 148 5 17 123 24 166 154 92 98 21 156 169 158 189 188 8 125 186 176 70 82 121 184 143 165 112 150 167 117 25 128 168 119 203 157 133 161 179 80 177 175 171 162 185 44 196 23 50 142 108 139 164 62 28 49 4 174 178 74 56 204 9 181 135 140 89 31 53 198 141 116 104 120 83 160 172 153 72 103 149 194 182 35 34 191 109 192 29 51 71 77 66 90 118 136 58 100 134 130 129 78 183 199 91 6 41 111 13 57 84 67 138 85 122 193 187 170 10 48 197 87 47 76 12 94 127 163 107 60 124 159 190 96 146 63 27 52 95 79 101 205 45 65 105 22 97 42 55 102 14 69 37 2 59 137 32 68 155 33 38 195 115 40 151 110 152 180 106 7 113 93 132 54 145 144 16 3 81 61 114 64 19 173 36 131 75 15 99 18 147 86 39 20 43 88 46 11 26 126 > 23 1 -0.11 14 0.36 15 0.36 18 0.57 2 1.45 21 -0.01 22 0.11 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.65 45 0.37 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.85 7 -0.73 8 0.06 9 0.3 > 7.6 > 8 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 21 22 23 24 25 26 rings 6 6 8 10 11 14 15 rings 7 9 12 13 16 17 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BCE8C00000001 > 47.7631 > 40.614 > 10074138 170 15180042032413541625 10622 236 17970341512739788826 10670039 82 11746933166053346663 10763959 59 9222690880832565808 11796584 16 18264482875907037032 12166972 35 17895198787747305510 12390115 104 9727334866578395425 12422481 6 17417531311231031495 12596602 18 12679465300804576471 12633257 1 15984521348541075000 12892183 10 14764357020104888325 13533116 47 18333454244306752746 13583140 156 17914877761352498724 13692114 37 17553493483554916897 13782708 43 17676775361720226323 14251740 57 18271531909936575974 14251751 18 18411415094751900545 14251764 30 18188494696237451299 14347332 77 18410012139811876417 14429115 67 18410857620976772768 146900 427 16845002528720416104 14790565 3 9151165463376370795 14848178 5 18408880715949382639 14848178 96 8070029964966353383 14951699 99 12967130549000961803 15163728 17 11530483294509297529 15183329 4 15647048248859470715 15537594 2 18201451306419000935 17349148 13 18115035099676102578 17492 89 18338801087890939650 17857418 61 18342736334469682767 1813 80 18342749545868538077 19315092 285 18266165155327188706 19377110 9 17988645224192636752 1979834 28 17060351703536835007 19958102 18 16950282923233081243 20567600 247 18340485672785459787 20626108 58 18261954046919586216 21315764 119 17749096778461177511 22061861 79 17385723603997180475 23559900 14 18191307079414248248 249057 25 8357980996783211101 25222932 49 18272930570209770396 2838139 119 11674870109286133135 3004659 81 18260276234850771590 314194 84 18412266172533633203 329604 57 18335703862219412407 34797466 226 16154276147476503503 3680242 22 18342466936835656259 439807 62 18334858359864600815 44062 13 18189334568016914141 463206 1 18410015433561656539 474 4 8430327814119162413 50009960 94 17898544524786162122 5104073 3 18131072602006683465 59682541 52 14996270419013372667 6669772 16 18047465905276473672 7970288 3 18339359790375393555 > 517.29 15.48 3.25 1.72 14.26 0.61 -0.39 12.25 2.31 -1.69 0.12 -0.51 0.04 -0.87 > 1045.826 > 302.8 > 2 5 10 $$$$