9610250 -OEChem-05231315553D 51 54 0 0 0 0 0 0 0999 V2000 7.6475 -2.7600 -0.5231 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 1.5865 -2.0829 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 -0.9704 1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 0.7104 0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 1.7969 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 -1.9233 -0.4867 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 -1.4223 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2193 -0.8443 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 -1.9628 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4685 -0.5935 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -2.2863 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 -2.8213 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 0.0305 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9309 -1.4686 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2187 0.5246 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1724 -2.5748 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 1.1369 -1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7441 1.3836 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 -1.6470 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -1.2872 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9359 -0.0838 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -1.7388 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 -2.0906 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 0.3268 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -1.6799 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 -0.4713 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 2.4705 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 1.6454 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 2.4967 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 3.2038 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 3.2861 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 3.9932 1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 4.0345 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 -2.0472 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -3.3741 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 -3.6862 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -0.1011 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8882 -1.2952 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1815 0.7370 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5412 -3.2431 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 1.8087 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3334 2.2458 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -2.4872 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 -2.4055 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7332 -3.0326 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 1.2670 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3069 -0.1366 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 3.1831 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 3.3284 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 4.5766 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 4.6490 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 48 1 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 9610250 > 1.4 > 1 146 70 99 24 79 178 184 175 156 135 117 169 74 183 72 78 163 110 22 142 128 130 59 21 45 157 108 174 55 120 167 134 115 124 44 39 125 141 85 20 155 143 144 107 102 53 67 129 76 61 69 103 17 93 145 171 48 179 54 140 26 152 170 181 83 113 95 137 84 177 121 185 34 42 73 89 136 81 159 40 41 11 158 15 151 43 105 52 119 160 165 2 148 6 154 122 65 109 153 101 172 10 35 133 138 30 182 12 3 132 60 180 88 164 127 168 62 166 37 7 114 8 123 97 50 18 112 92 23 58 118 57 186 63 116 86 4 162 91 27 126 56 106 36 149 131 176 82 104 14 46 9 31 66 32 33 77 161 111 94 87 19 38 173 150 98 47 5 49 13 25 71 139 16 75 100 68 90 80 96 147 51 64 29 28 > 47 1 -0.11 11 0.2 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.18 20 0.09 21 0.08 22 0.3 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 0.09 28 0.63 29 0.18 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 43 0.37 44 0.06 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.37 7 -0.51 9 -0.14 > 8 > 9 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 6 20 21 23 24 25 26 rings 6 27 29 30 31 32 33 rings 6 8 10 13 15 17 18 rings 6 8 9 10 12 14 16 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0092A40A00000001 > 103.8833 > 45.703 > 10290309 65 17824251597823264975 11135609 12 18335411384000752072 11421498 54 14635135790299603860 11456790 92 18338530681672588777 11646440 116 18412548708072009810 12166972 35 17894919546237985014 12645989 146 18342734156905875351 12788726 201 18196078950428596347 12925494 130 18411138053089132449 13402501 40 18409159996297863237 14040221 97 18188765193505133476 14279260 333 18193832648643249878 14420673 8 18261111868331099199 14790565 3 17401200570373339388 14955137 171 18339367460601155531 150020 26 18193280912901633769 15064986 266 18200033920625985444 15081414 286 18270118041004332064 15351339 4 18045769097210581771 15419008 47 18259987085025790511 15420108 30 17411889962630861528 17980427 23 17418105308056278017 20721686 56 18410288142783811711 21033648 29 18341880926981374635 24893992 56 18113616786402428771 4144715 1 18261964062535790971 437815 12 18412541007290463566 469060 322 17313956190781658972 46939830 39 17821732706572155748 508706 21 17968078847175029973 > 659.37 16.73 4.78 1.48 7.67 3.95 -0.12 -14.16 -0.08 0.22 1.59 -1.22 0.62 2.64 > 1427.834 > 369.2 > 2 5 10 $$$$