71180218 -OEChem-04192401423D 52 56 0 0 0 0 0 0 0999 V2000 -4.4338 0.4279 -1.9525 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1316 0.7039 -2.1676 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 -2.2123 0.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 1.4767 0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 0.1139 0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 -1.1602 0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 4.6667 -0.5963 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -0.8909 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 0.3865 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -0.9566 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 -0.6295 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 0.4923 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 -2.0237 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -1.8890 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -2.3389 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 -0.4792 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 1.2812 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -2.3104 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 2.4532 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 0.0513 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4984 -0.8655 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -3.4354 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6015 0.1959 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8810 -0.7210 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -1.1402 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 2.5319 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4326 -0.1902 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 -3.3762 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 3.5379 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 -2.2104 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 0.1267 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 3.6769 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 4.7069 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 1.4789 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -3.0210 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -2.7762 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -3.0134 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -3.2925 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -1.5631 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 -1.2756 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -4.3405 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5283 -1.0203 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 1.7208 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5090 -0.0776 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 -4.2370 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 3.5485 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4637 -2.1522 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 0.5481 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 0.8736 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3132 -0.0585 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 3.7610 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 5.6213 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 9 1 0 0 0 0 4 17 2 0 0 0 0 5 10 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 33 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 22 2 0 0 0 0 19 26 1 0 0 0 0 19 29 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 28 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 71180218 > 0.8 > 1 156 234 110 127 202 17 129 55 180 212 85 118 49 93 123 216 232 214 128 188 241 145 138 154 68 47 220 107 245 131 223 165 244 187 113 65 48 189 80 198 62 58 64 72 79 225 140 204 130 178 146 57 249 61 177 152 218 148 73 201 191 92 236 97 179 193 237 100 221 137 133 243 175 150 69 226 83 45 21 41 209 86 103 50 26 38 142 235 109 195 190 7 149 203 53 197 228 27 210 168 230 14 160 119 147 143 117 43 104 91 199 90 25 200 233 141 6 78 121 82 96 151 224 231 211 5 194 250 34 239 37 206 207 10 184 173 217 120 51 18 24 172 182 153 63 32 2 171 111 163 31 192 15 205 98 136 246 19 242 76 174 219 70 13 162 213 95 101 114 36 155 84 52 77 161 186 11 30 105 240 251 16 23 185 247 94 115 112 124 44 181 66 28 12 238 169 166 71 248 81 88 46 158 144 42 167 3 139 170 22 89 215 183 126 74 135 164 99 8 159 125 20 75 229 176 40 59 122 54 35 116 134 208 102 106 227 60 39 108 87 4 196 157 29 56 222 9 132 67 33 > 43 1 -0.19 10 0.41 12 -0.15 13 -0.15 14 -0.15 15 0.51 17 0.62 18 0.17 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.17 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.87 30 -0.15 31 0.14 32 -0.15 33 0.16 34 0.15 35 0.15 36 0.15 37 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 51 0.15 52 0.15 6 -0.62 7 -0.62 9 0.31 > 5 > 10 1 3 donor 1 6 acceptor 1 7 acceptor 3 3 5 10 cation 3 4 5 17 cation 6 16 20 21 23 24 27 rings 6 4 5 8 9 10 17 rings 6 6 18 22 25 28 30 rings 6 7 19 26 29 32 33 rings 6 8 9 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E1FBA00000001 > 108.9275 > 50.92 > 10050765 1 18265615566943704059 10290309 65 17690572200633729856 10411042 1 18193554472227666746 10675989 125 18268434706014594752 10816530 90 18261673761880814808 11297010 23 18268421506936217532 11377469 6 17987234435168831363 11386260 185 18337377297890743493 11621639 179 18042393652475056997 12166972 35 18060139804100508619 12403259 415 18040709273901983459 12788726 201 17901676969094213298 13533116 47 18130787888413719224 13540713 4 18116161141470321451 1361 2 18272373057864969262 13757389 114 17479755818374419440 14068700 675 17988077777418863258 14117953 113 18340774836597824676 14415361 349 17632860832905072966 14790565 3 17402622848867159216 14840074 17 17775002341326174039 14931854 50 18262257542736845758 15183329 4 18411983529336809019 15198563 99 18123198900851564164 15400415 2 17692255548936591928 15439362 3 18267025149324194752 15475509 8 18127423258294380091 15927050 60 17981049927244817654 15968369 26 18191872426006484244 16988056 13 18408321099228687140 16994733 274 15140972746087743886 18365409 1 17199120907281407185 20642791 35 18409166640696906634 21033648 29 17531238479465854483 21049683 271 18187941580851601404 21365058 113 18338526235236653326 21781055 127 16414656899525730739 21792961 116 17968949574132376962 22121540 332 17677591121267939726 22311459 1 18338801117987976763 23522609 53 17274004396146032362 23559900 14 18411136973765015698 23576562 1 18336262431802084343 244849 19 17749968772406451419 24771293 8 18272362071475146608 24771750 20 18045518653309495748 3534868 343 18118980083521537310 376196 1 17903910403121338760 394071 54 18341609343556478858 4017518 198 17985552393850154724 4093350 32 17418098736824912504 4144715 1 18115313392741657545 5081480 168 18261945293433106077 6669772 16 18268713994852269564 > 639.67 17.72 5.02 1.4 24.99 5.63 0.48 -6.04 6.5 -12.08 0.22 0.7 -0.37 2.46 > 1436.253 > 337.8 > 2 5 10 $$$$