114627 -OEChem-05132417333D 74 78 0 1 0 0 0 0 0999 V2000 3.2347 1.2705 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -2.2010 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 2.8535 1.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -0.7694 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 0.9459 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 -1.7419 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 4.7793 -0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 5.0661 -2.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 4.3171 -0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -4.8440 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -0.6810 0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -4.4426 -1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -4.3705 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 2.2439 -1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6807 1.8265 0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 0.1754 0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2266 -0.0916 -0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8126 -1.4227 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5859 2.5134 0.2475 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9517 -1.0434 0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5720 3.6167 -0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7799 -2.5453 0.0088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1420 3.9301 -1.2526 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2438 4.2100 -0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3643 3.0719 0.9759 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3019 -3.8592 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 3.3752 2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -1.3695 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -0.7454 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -2.6059 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -1.3539 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -2.6028 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 -1.0460 -0.4198 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4880 -3.2289 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 -2.5524 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -3.2709 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -0.2764 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 0.6414 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8584 -0.4862 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9438 1.3501 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0113 0.2228 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5541 1.1408 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 0.4117 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -0.0612 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 -1.3242 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 2.4888 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -1.1896 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 3.3411 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -2.7177 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 3.0901 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 5.1751 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 2.1448 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -3.7675 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 -4.2040 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 2.5734 2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 3.4732 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 4.2974 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9925 0.7427 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -1.8372 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 4.9501 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 5.2460 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 4.6524 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -4.5265 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.2182 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -3.1298 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -0.7440 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -2.8223 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 -2.9142 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 0.8059 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 -1.1880 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -4.6982 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4805 0.0571 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9113 2.2565 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9151 2.4160 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 17 1 0 0 0 0 5 58 1 0 0 0 0 6 18 1 0 0 0 0 6 59 1 0 0 0 0 7 21 1 0 0 0 0 7 60 1 0 0 0 0 8 23 1 0 0 0 0 8 61 1 0 0 0 0 9 24 1 0 0 0 0 9 62 1 0 0 0 0 10 26 1 0 0 0 0 10 63 1 0 0 0 0 11 31 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 71 1 0 0 0 0 13 36 2 0 0 0 0 14 40 1 0 0 0 0 14 73 1 0 0 0 0 15 42 1 0 0 0 0 15 74 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 34 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 M END > 114627 > 1.4 > 3 138 179 62 182 203 204 189 193 186 174 11 7 126 150 110 53 5 146 137 132 95 151 199 111 96 133 49 207 159 176 172 188 59 98 209 198 93 131 81 214 89 177 4 83 67 200 208 144 183 205 118 64 43 135 80 77 109 22 142 100 175 124 42 136 128 212 165 160 113 168 94 103 125 185 184 134 169 158 48 87 152 127 190 79 170 166 57 171 36 129 46 71 58 102 155 27 197 74 140 32 82 141 75 181 119 23 47 147 88 1 195 148 61 211 157 116 55 101 187 99 210 153 154 194 30 123 72 191 121 19 56 73 31 33 156 63 104 50 120 108 114 26 164 202 112 17 91 52 24 45 85 6 107 51 66 76 178 130 213 139 13 206 163 8 162 25 38 105 12 97 86 54 149 69 106 92 10 84 192 161 68 143 117 60 39 196 37 65 122 78 2 9 14 35 29 34 20 40 90 167 201 115 15 173 44 21 145 70 180 18 28 16 41 > 55 1 -0.56 10 -0.68 11 -0.36 12 -0.53 13 -0.57 14 -0.53 15 -0.53 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 28 0.08 29 -0.15 3 -0.56 30 -0.15 31 0.08 32 0.09 33 0.42 34 0.08 35 0.06 36 0.42 37 -0.14 38 -0.15 39 -0.15 4 -0.36 40 0.08 41 -0.15 42 0.08 5 -0.68 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.15 65 0.15 69 0.15 7 -0.68 70 0.15 71 0.45 72 0.15 73 0.45 74 0.45 8 -0.68 9 -0.68 > 9 > 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 11 31 32 33 35 36 rings 6 2 16 17 18 20 22 rings 6 28 29 30 31 32 34 rings 6 3 19 21 23 24 25 rings 6 37 38 39 40 41 42 rings > 42 > 11 > 0 > 0 > 0 > 0 > 1 > 76 > 0001BFC300000003 > 134.414 > 132.123 > 10074138 170 16098499734422577450 10675989 125 18337391643118168496 10763959 59 18335137592187368241 11070050 100 16515674568211827377 11456790 92 17822286851937181946 11621639 179 18187925045364850860 12925494 130 18339639061738183723 14117953 113 18343024345943383287 15082195 135 18196915876916074511 15183329 4 17917428688173813555 15320295 198 18261110713327795029 15357212 105 18044110161729131237 15400415 2 17832707146661736461 15439362 3 18049446143868664428 15483637 11 17833268618950566252 16087824 20 18339362955122277272 16112460 7 18343308046277740241 16628084 112 18048314453523441858 18335252 114 18338224969578351663 19301679 30 17830446186347551666 19302320 297 18339369565799398819 19611394 137 18115041740476563395 20691028 202 18342175584046036497 21779490 112 16824472696373067189 23559900 14 18130218363097690594 23576562 1 18338516447244011143 241686 156 18339642356009722213 24771293 8 18269822277219690362 249057 3 18341895181872269547 3103668 31 18046628906824792700 3178227 256 18410017594130471803 4066623 53 17984439438178268518 4144715 1 18117002280634602627 4625314 4 18408884041488790419 58902169 19 18130495371840793423 6058803 2 18196074767463941678 6371009 1 18201440229735287545 > 776.3 18.89 7.5 1.31 27.9 3.32 -0.1 2.31 -0.83 -8.54 2.07 0.78 1.04 -1.62 > 1682.179 > 418.5 > 2 5 10 $$$$