70026115 -OEChem-05082420173D 45 47 0 1 0 0 0 0 0999 V2000 -5.3247 -3.6521 -0.8685 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -1.0964 -0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4913 1.3951 0.4597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -0.4322 -1.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.8466 -0.6963 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 3.2230 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 -0.6059 -1.5085 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6105 -0.7271 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 0.9042 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 0.8122 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 -1.8087 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 2.1687 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -0.1910 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 -0.0313 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 2.3001 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 -1.3244 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 -0.2411 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 1.2158 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -1.4357 2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6759 -0.3524 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 3.0048 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 -0.9497 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -2.2259 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 -2.9830 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8688 1.1863 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 0.2645 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 -1.2664 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 -1.9484 -2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -1.6774 -3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 -2.7344 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 -1.1704 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 3.2695 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 -1.7331 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 0.2250 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 -1.9050 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 0.0255 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 3.8579 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 -1.0374 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.9039 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 -2.8696 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 -3.8502 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2931 -2.3364 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9488 1.3358 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3649 1.9074 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 0.1659 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 10 2 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 70026115 > 0.8 > 1 161 130 164 148 114 144 79 98 175 178 92 22 180 41 132 174 169 159 138 65 80 27 48 150 112 33 141 131 115 196 76 107 84 117 188 116 122 39 61 60 99 26 155 154 152 23 182 186 142 25 118 37 187 102 173 170 34 143 125 97 151 134 74 158 91 160 96 16 71 192 13 149 108 63 83 184 177 95 57 121 189 11 77 50 128 44 55 124 165 62 18 82 73 66 195 19 157 54 181 197 9 81 162 30 167 153 7 5 85 119 15 72 14 42 146 110 47 105 145 87 101 75 136 88 17 93 78 185 69 137 147 45 35 179 190 68 43 32 90 113 111 52 171 194 49 46 120 31 12 129 89 140 70 100 36 59 168 126 156 163 172 38 2 193 28 4 86 127 176 183 109 40 56 166 139 24 104 94 191 8 53 10 67 29 21 133 135 51 64 20 123 6 58 106 3 103 > 32 1 -0.23 10 0.41 12 0.31 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.47 22 -0.15 23 0.28 24 0.23 25 0.28 27 0.4 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.87 5 -0.62 6 -0.62 7 0.51 8 -0.14 > 7 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 4 5 10 cation 3 5 6 21 cation 6 5 6 9 10 12 21 rings 6 8 16 17 19 20 22 rings 6 9 12 13 14 15 18 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 042C838300000001 > 98.2377 > 45.847 > 10319926 262 17981876459710232498 11370993 144 17059500603937114066 12553582 1 18336837376907780477 12633257 1 18410022017972854653 13004483 165 18055918934308617287 13083527 12 18268706284794941140 13140716 1 18341620338731219841 13540713 5 18267319801350227389 14081887 123 18197772215879393272 14178342 30 18340207384194519302 14341114 328 18334574604138586000 14508693 111 18187648054508278122 14787075 74 18040716991905499376 15163728 17 10303823119604719289 15475509 35 17531548545465453321 15537594 2 17968108486069443866 17857418 61 18259701229130106027 1813 80 17895490123916563892 20567600 70 18262794215141580066 20600515 1 18340769238942095868 20626108 58 18409726300488919040 21033648 29 17346876732595310170 21421861 104 18195538218726229323 21703447 108 18194676206058066265 21728266 224 18259977171772188514 23366157 5 18043259139371264405 23557571 272 18200035011010024228 23559900 14 18055643802681598532 23622692 118 18339920541078205911 25147074 1 18337965600787802949 392239 28 18188475940009411664 439807 62 17531527719623163331 474 4 12751232589022876460 5104073 3 18342463694103745441 5486654 36 18260556657892849963 56633871 153 18265053531375036307 5902787 121 18408889537706752748 613672 6 18343017826637287055 6823239 73 18129117670770126630 > 493.75 12.39 3.77 1.72 0.14 0.08 0.18 -9.67 4.78 -5.31 -0.24 1.85 -0.96 -1.45 > 1045.058 > 284.6 > 2 5 10 $$$$