42601127 -OEChem-04252413453D 51 54 0 0 0 0 0 0 0999 V2000 6.2892 -0.0151 -0.9768 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -3.4294 -0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 0.9760 -2.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -0.5480 -1.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -0.8588 -0.8828 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 2.3235 -0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -3.8762 0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -1.5495 -1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 0.7301 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 0.2711 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 1.2951 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 -2.1931 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 1.3194 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 0.3531 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 -1.8018 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 -2.8873 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 3.0281 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -3.0227 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 2.3340 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1478 1.5727 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 -0.7868 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -2.4956 2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 1.6101 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 2.4136 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4337 1.6524 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3657 -0.7073 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 0.5124 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0256 0.9658 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 1.7692 2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 1.0451 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 -1.1046 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 -2.3188 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 2.3033 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -0.8784 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 4.0372 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 3.1386 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 2.5637 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 -4.0736 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0387 -2.4789 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7049 2.4764 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 -1.7497 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8336 -1.4351 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 -2.6076 2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -3.0456 3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 1.5475 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 2.9743 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9619 2.6014 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8395 -1.5943 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0438 0.5744 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 1.8301 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 0.5477 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 37 1 0 0 0 0 7 16 2 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 42601127 > 1 > 1 179 113 189 157 112 183 2 181 20 84 227 216 119 130 36 17 166 99 193 111 153 103 182 205 49 147 62 213 174 35 134 219 156 43 225 184 24 39 188 29 12 101 137 154 93 48 186 220 197 90 228 144 57 73 180 98 117 212 135 231 94 187 150 167 91 203 40 158 206 185 224 75 70 19 34 230 170 214 149 162 77 160 173 79 141 58 165 96 105 118 161 42 120 85 131 28 3 200 37 138 151 30 115 52 222 226 124 140 223 41 218 100 5 82 171 72 114 106 25 204 152 159 69 74 199 178 65 104 177 27 163 176 97 116 59 133 143 229 108 209 109 86 168 146 92 194 128 71 89 210 61 107 110 6 136 195 148 232 38 87 80 217 31 76 215 175 60 45 44 169 123 198 201 127 221 196 46 8 53 51 47 207 64 56 95 54 145 125 68 172 26 22 88 121 208 78 16 67 21 190 13 211 66 55 23 164 83 11 9 191 10 14 126 202 155 102 139 63 50 32 7 142 192 15 129 33 132 81 122 4 18 > 41 1 -0.11 10 0.23 11 -0.15 12 -0.04 13 0.71 14 0.05 15 -0.15 16 0.11 17 0.44 18 0.18 19 -0.14 2 -0.02 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 -0.15 3 -0.57 30 -0.15 33 0.15 34 0.15 37 0.37 4 0.31 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.15 6 -0.73 7 -0.41 8 0.44 9 -0.24 > 8 > 10 1 1 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 7 12 15 16 rings 5 4 5 9 10 11 rings 6 14 20 21 25 26 27 rings 6 19 23 24 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 028A0AA700000001 > 50.7222 > 50.747 > 10674148 151 18202289117896335132 10692045 39 17846506928027394148 11763715 3 14057274221770411692 12156800 1 16373293366129639770 12422481 6 18260258651354933989 12661589 4 14925099083504374721 12717326 69 17751660947009694043 13512321 179 16555394241018520153 13692114 37 18269559514973376895 13782708 43 13696683916370411072 14040221 299 16805590452939681370 14114211 68 18116454604360131742 14739800 52 17775287132434115257 14765038 42 18194668484102890448 15297060 5 17917421060654716346 15420108 30 18201995543231783319 15950262 2 16269937121292718840 16067690 210 16415205601906327066 17913733 40 18202292411650558273 17974551 9 17484790855700941720 20465049 17 18411427198428813006 21403212 168 18202562865145517237 22956985 138 17679574550625855018 23559900 14 18188789236483298319 25147074 1 17988347236010886447 3178227 256 18335144206753905064 3411729 13 18412269428023943429 4340502 62 18201728379122921645 465052 167 17385722530023455760 58807428 26 18340200898857017597 6679774 75 18114465643248823770 > 591.67 15.03 4.03 1.87 18.11 2.93 0.41 -5.83 7.37 -4.24 0.68 -1.31 0.21 -0.33 > 1269.443 > 333.9 > 2 5 10 $$$$