68840057 -OEChem-04172420133D 35 36 0 0 0 0 0 0 0999 V2000 6.8429 -0.7173 -0.2363 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 0.0777 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -0.8897 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 0.1966 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 -1.9845 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 1.1216 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 0.1055 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9106 1.3039 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 1.0242 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 2.2290 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 2.3199 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 -3.0712 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -0.1029 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 0.6252 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -1.0144 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 0.4425 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -1.1973 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9788 -0.4689 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 -0.4638 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9946 -1.3322 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -2.4381 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8352 -1.5455 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -0.7586 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 1.3859 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 0.7148 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 2.0156 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 3.0277 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 3.1814 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5423 -3.8364 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -3.5570 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4615 -2.6565 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.3456 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -1.5842 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 1.0165 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 -1.9114 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 M END > 68840057 > 0.6 > 1 146 69 229 150 133 58 231 157 86 191 221 49 134 17 41 211 60 64 168 29 227 25 159 140 158 149 2 201 155 162 5 202 180 22 43 70 234 75 55 178 12 131 62 171 68 27 196 10 46 220 193 16 13 119 210 170 135 224 30 209 8 79 200 14 181 177 40 21 212 50 77 73 106 237 97 105 120 95 164 128 91 87 154 92 107 139 183 176 225 63 26 151 34 182 148 121 99 117 33 53 163 130 192 71 113 39 160 114 226 56 136 156 31 102 169 61 216 166 28 11 175 185 36 129 174 190 47 116 172 48 145 9 167 173 127 74 20 108 3 122 76 132 184 161 18 93 187 144 142 89 123 141 42 52 88 188 125 94 217 186 228 78 85 80 179 110 7 4 23 165 238 96 195 51 57 232 138 15 197 104 198 124 143 219 199 72 103 118 66 37 230 59 100 101 236 189 45 194 235 65 137 24 208 90 153 109 147 206 35 84 203 98 112 213 44 111 204 152 214 218 223 54 215 126 233 81 38 32 6 67 19 222 207 83 205 82 115 > 24 1 -0.11 10 -0.15 11 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.11 2 -0.36 23 0.15 24 0.15 27 0.15 28 0.15 3 0.14 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.14 6 -0.14 7 -0.15 8 -0.15 9 0.42 > 5 > 5 1 1 hydrophobe 1 12 hydrophobe 1 2 acceptor 6 13 14 15 16 17 18 rings 6 4 6 7 8 10 11 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041A6A7900000001 > 47.017 > 25.372 > 10595046 47 18408044013919075132 10616163 171 18411981334534745751 10680689 15 17060047121245778541 10912923 1 18260549992098364008 11045515 52 17822006510737385629 11046707 91 18410853270169704997 11056379 131 18340492170880964125 11315181 36 18408604755805742516 11545043 162 17775000163755888952 12107183 9 17400357850317533264 12236239 1 18335702711595198260 12592606 108 18266177417976561803 12596602 18 18411136948601983424 12616971 3 17968108494559385556 12760667 363 18340203094471814823 13103583 49 17987535856506661475 13167823 11 18409448064133840446 13288520 33 18411700989392403157 13631057 29 18409727382836807387 13911882 115 17989496195122790230 14251732 16 18341047502105766696 14251740 79 17530969141671714443 14576447 43 18114177549573944026 14931854 50 17895182355561880579 15250474 111 18189042119050914642 17138139 8 17823969237634853811 17834072 33 18261114062974906972 17844677 252 17346596374610660136 18927931 339 18060136540067586973 193927 3 18342745156247983087 200 152 17603586296443099932 20281475 54 18334571300622796632 20645477 70 15647331875915536160 21033648 29 15625645099615415728 21054139 6 18186800288409990098 21267235 1 18409172138017759207 21315759 148 17917997148896868590 21426921 1 18411982421372552629 220451 1 18261117314296610200 22646028 1 18260828172566100628 2297311 6 17989492900661061196 2303208 19 17275111604951093326 23402539 116 18335419037162819364 23559900 14 18339912805657918321 2838139 119 11167678542641788579 3004659 81 18040989687447129343 312423 11 18340212971978782252 329604 57 18335706103933761095 351380 3 18338515343595735983 4214541 1 18411699846467294428 5104073 3 18202563994574243152 573450 72 18338794507447264856 602551 16 17917983997427563446 7062679 117 18408324380314129970 7495541 125 17918269870767205320 7970288 3 18269550718885739895 90127 26 16773787061599492136 > 370.5 14.95 2.43 0.94 11.57 0.72 -0.03 9.02 0.66 -5.16 -0.42 0.32 -0.01 -1.1 > 762.437 > 218.5 > 2 5 10 $$$$