2814120 -OEChem-09192604023D 51 55 0 0 0 0 0 0 0999 V2000 -9.4667 0.8580 -2.4017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 3.1743 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 -1.7035 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 1.4299 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 0.3373 0.3789 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 2.1738 -0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 -0.6991 0.5858 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 1.3665 1.5429 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 -0.2966 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 -0.0402 1.8534 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 1.2646 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9085 1.0318 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -0.2308 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 2.6101 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8219 -0.3559 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6354 -0.9002 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2114 -0.7777 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 3.5370 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6125 0.7066 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 0.4626 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -0.9859 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7100 -0.6794 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1543 -1.0386 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 -2.1231 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8751 -2.0005 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7341 1.0597 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -1.4733 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9189 -2.6732 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -2.1868 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -2.4436 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 -0.6646 -1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -0.0823 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0713 0.3858 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 0.9571 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 -0.6019 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 -0.4849 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1859 -0.2659 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 3.6636 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 3.2050 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 4.5280 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 -1.4201 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5458 -1.8614 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3331 -2.6472 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3577 -2.4291 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3604 1.8813 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 -2.9296 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4355 -3.6254 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -3.3740 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5284 -1.1988 -2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 0.8795 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9577 1.4930 3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 20 2 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 35 1 0 0 0 0 6 12 2 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 19 1 0 0 0 0 8 34 2 0 0 0 0 9 27 2 0 0 0 0 9 32 1 0 0 0 0 10 22 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 36 1 0 0 0 0 17 25 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 26 1 0 0 0 0 21 29 1 0 0 0 0 21 32 2 0 0 0 0 23 31 2 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 33 2 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 46 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 50 1 0 0 0 0 34 51 1 0 0 0 0 M END > 2814120 > 1 > 6 121 80 155 124 162 49 100 115 168 106 164 40 23 160 187 75 131 188 182 50 146 94 9 173 97 25 108 154 38 161 137 21 54 111 64 19 174 183 86 87 179 113 135 163 85 172 22 147 177 134 142 30 167 101 26 175 89 71 11 74 169 47 58 114 103 2 112 166 35 62 165 178 31 130 148 84 12 78 29 48 171 176 186 20 55 72 15 123 184 45 96 61 125 33 181 151 17 185 95 102 143 133 8 107 110 73 149 118 104 180 140 34 3 66 51 145 44 1 129 158 122 109 39 105 150 128 93 153 32 79 4 90 132 116 27 88 136 36 144 68 46 170 126 141 65 5 37 69 28 59 127 60 76 91 152 92 120 81 98 18 14 13 99 7 157 70 159 57 53 16 67 117 139 43 82 41 83 156 10 24 63 56 138 42 119 77 52 > 47 1 -0.18 10 -0.62 11 0.06 12 0.23 13 0.05 14 -0.04 16 -0.15 17 -0.15 18 0.18 19 0.31 2 -0.02 20 0.69 21 0.12 22 0.39 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.39 28 -0.15 29 -0.15 3 -0.17 30 -0.15 31 -0.15 32 0.16 33 0.18 34 0.47 35 0.37 36 0.15 37 0.15 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.49 50 0.15 51 0.15 6 -0.41 7 -0.55 8 -0.62 9 -0.62 > 7 > 10 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 3 8 10 34 cation 5 2 6 11 12 14 rings 6 13 16 17 24 25 28 rings 6 15 19 23 26 31 33 rings 6 8 10 15 19 22 34 rings 6 9 21 27 29 30 32 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002AF0A800000006 > 107.5107 > 50.828 > 10 15 13623526845121830263 10258939 38 11383846939214173930 10554248 39 18412266172760688276 10669705 176 18408602591701706295 10835480 77 18267868461905146544 11297010 23 18410848841953591015 11386260 185 18341896329193345660 11409948 41 17988355958167058870 11719270 70 17275110514035110406 12373685 5 17846212306778224550 12728209 76 15482676796641260416 13008946 170 17988358295652634376 13726171 33 13840848698828622354 13914758 101 18060424590407456666 14040222 275 18339656585289342868 14117953 113 17822005407231003333 14537116 161 18187366511471193750 14856354 85 14345801573963371139 14904525 67 16298669507203647140 15064981 113 17704068465751868933 15183329 4 18342184366821269626 15274700 259 17531515474407262399 15289351 153 18335413539636387561 15301273 46 16950282901393694886 1577012 14 18060150859383569888 18335252 114 18411415120374362028 20156587 128 17917704666588976141 20501277 279 9151167641378581102 21133410 58 18412824682119872062 21792938 169 11238555312788920083 21814621 53 18042414684681401128 21987483 16 11959730465061080772 23524908 199 18341325600557948159 249057 25 17560814233423980280 2838139 119 18342463655675723969 3103668 31 18115305545467941820 3552219 110 12107784073491003951 3633792 109 18411699863768372651 4073 2 17971480839336247882 4144715 1 17753061767160918170 42767 39 17060061415107774022 4339292 15 14979660106386890317 439807 62 17894349948593288338 4760202 170 18338224986637265405 504579 68 18202275901712194623 5085150 59 16128656366207124854 57303763 176 18125157139197035905 5758199 1 10737290147143316424 58902169 19 18131063866174974621 59682541 35 10375864195398964895 6201320 82 17898840255534905509 6204607 403 12324539618638465462 6394761 36 18259987058929250934 9689198 14 15502383330803158926 9831232 110 18410018736998467278 > 654.08 31.63 2.95 1.66 9.74 1.46 0.3 -0.88 13.74 -6.7 -0.12 3.53 -0.2 0.55 > 1449.469 > 348.3 > 2 5 10 $$$$