53481648 -OEChem-09042100453D 45 47 0 1 0 0 0 0 0999 V2000 -1.6164 0.8767 0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 -1.2135 -0.3657 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3375 -0.9133 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 1.1936 -1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -2.4786 1.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 3.1344 -0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 2.1641 2.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -1.5170 -0.4011 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 -0.6235 0.0805 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9383 0.8821 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9914 -1.0585 1.1115 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4919 1.3084 -0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5956 -0.5419 0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3509 2.8248 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 -1.3520 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -0.3610 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -0.2105 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -1.6494 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 0.5478 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -2.6258 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -2.7997 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 2.0220 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -0.1928 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 2.5836 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 -1.1945 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 1.4277 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -0.6677 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 0.8765 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 -0.7435 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 3.3064 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9633 3.2294 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 -0.4275 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 0.7434 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -2.7264 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 0.7855 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -3.5027 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 4.1027 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 -3.7917 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 2.3727 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 2.4417 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -2.2866 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 0.1012 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 3.6776 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 2.2252 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 2.5397 2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 53481648 > 0.8 > 1 148 164 84 68 182 193 32 189 180 152 80 121 37 39 170 198 185 131 89 140 129 95 116 181 176 6 35 157 127 75 134 77 165 71 200 117 184 41 60 46 142 93 158 110 122 177 137 112 34 132 98 205 178 123 104 58 195 11 108 162 3 138 55 74 154 45 151 159 94 147 188 153 128 24 91 166 175 111 169 78 179 72 167 114 141 192 145 173 146 143 88 203 144 133 85 19 69 174 96 202 67 64 2 97 120 40 161 156 101 171 81 135 4 196 194 100 109 47 103 43 33 12 118 130 59 76 115 7 191 183 87 186 65 61 107 56 22 197 163 199 36 187 73 160 86 102 38 119 63 30 105 53 21 168 150 31 23 15 172 155 10 92 90 190 5 29 79 51 48 66 201 125 20 9 136 149 8 44 49 57 83 17 62 82 18 126 14 16 54 52 25 99 106 26 124 139 28 70 42 27 113 204 50 13 > 33 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.08 17 -0.15 18 -0.15 19 -0.18 2 -0.36 20 -0.15 21 -0.15 22 0.18 23 -0.3 24 0.28 3 -0.68 32 0.4 33 0.4 34 0.4 35 0.15 36 0.15 37 0.4 38 0.15 4 -0.68 41 0.27 42 0.15 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 0.03 9 0.28 > 6.2 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 cation 1 8 donor 5 8 16 18 19 23 rings 6 1 9 10 11 12 13 rings 6 15 16 17 18 20 21 rings > 24 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 033010B000000001 > 61.1749 > 86.425 > 10366900 7 18262250957818770258 10498660 4 18334299759747348629 10608611 8 18336832978729549790 10670039 82 18188794785496707956 1100329 8 13943011324049320722 11112241 14 17129565006954477577 11370993 70 18334859385517785127 11595378 159 16515678914460371189 12403259 226 18338237033872194326 12403259 415 18411421730313076380 12403260 363 18337668620651865582 12596602 18 15719966842132862048 12633257 1 18047474426464831792 13034934 17 18196648712179167336 13402501 40 18410011039672799956 13583140 156 18411985745360722302 14223421 5 18409174281200944358 14251764 38 18408041788540999108 14466204 15 18265326206422361946 14866123 147 15745854396748865914 15961568 22 17750241459849075372 17349148 13 17821732745062862367 17492 89 18264211301273808747 19930381 70 18411698828591947081 200 152 17988924427527357751 20645477 56 18114751438972501151 20681677 76 18410295808804835722 21033648 29 18334572464406173865 21524375 3 18342464755082038310 221357 26 18270121197604555348 23227448 37 18272086162064148070 23402539 116 18333731291415183631 23557571 272 18113345210565679971 23559900 14 18334859389970553404 3380486 145 18118986895307253867 350125 39 18411425029333217540 351380 180 18408603630423869846 3524813 1 18413669115095781104 5104073 3 18336551534150004779 5283173 99 18040990697165351597 633830 44 17345779445676034858 7808743 9 17834398196225114068 9709674 26 18265904561753781783 > 447.84 10.3 3.46 1.09 2.34 1.02 -0.35 1.45 -0.48 -1.2 -0.05 -0.04 0.4 2.42 > 957.043 > 247.1 > 2 5 10 $$$$