70526071 -OEChem-05072403563D 47 49 0 1 0 0 0 0 0999 V2000 -4.0379 -2.5385 0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 2.9248 1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4433 3.6636 -0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 1.6011 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 -1.2977 -0.3026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -2.1320 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7494 -2.1334 -0.4944 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1949 -3.5147 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 -3.5711 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -1.6274 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 -1.6825 0.3747 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1285 -0.2545 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 -0.2546 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 0.2399 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 0.6919 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 0.1163 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -0.0628 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 1.0002 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 2.0095 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 1.4338 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 2.3803 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 0.3948 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 1.4579 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0961 1.1552 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 -2.1455 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 -2.0882 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -4.3116 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -3.6100 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 -4.2843 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -3.8920 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -0.4800 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 -1.5786 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -2.3460 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 -1.7770 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 -0.2984 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 0.4852 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -3.4166 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 0.4046 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -0.6079 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 -0.6559 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 1.2406 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 1.7086 -2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 0.1554 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.0488 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 2.4896 2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 3.7346 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 2.1093 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 37 1 0 0 0 0 2 19 1 0 0 0 0 2 45 1 0 0 0 0 3 21 1 0 0 0 0 3 46 1 0 0 0 0 4 24 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 M END > 70526071 > 0.8 > 1 83 97 93 123 177 200 73 109 205 127 156 29 12 182 105 115 173 161 106 103 95 67 230 91 159 195 77 240 75 40 167 10 16 108 183 36 126 135 118 81 5 102 157 190 107 196 110 189 188 185 166 165 150 237 170 14 160 133 131 138 210 226 223 55 152 113 186 112 52 6 215 178 30 163 176 208 8 202 85 128 64 68 222 33 207 70 13 42 184 21 99 236 66 89 229 47 84 56 139 144 201 225 204 28 146 37 197 11 120 87 231 192 117 4 172 98 69 211 137 203 180 164 119 45 125 58 168 162 80 9 171 221 61 90 232 54 148 41 151 60 48 19 132 17 217 49 53 141 22 27 194 175 218 96 149 43 206 79 50 193 227 94 26 51 216 219 224 86 213 63 20 239 35 72 143 7 228 34 104 78 136 3 234 181 116 233 140 46 57 179 100 71 24 220 134 88 25 209 76 238 31 101 158 142 62 174 199 59 2 38 129 154 169 18 92 130 145 114 122 82 153 15 191 147 32 214 235 39 124 121 198 74 187 212 44 23 65 155 111 > 33 1 -0.68 11 0.42 12 0.14 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.08 3 -0.53 31 0.36 37 0.4 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.45 47 0.45 5 -0.9 6 0.27 7 0.27 > 6 > 10 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 5 5 6 7 8 9 rings 6 13 15 16 19 20 21 rings 6 14 17 18 22 23 24 rings > 24 > 2 > 1 > 0 > 0 > 0 > 1 > 20 > 0434247700000001 > 52.8929 > 50.752 > 10411042 1 17689998264186048759 105312 117 18342179977111693534 10615611 76 17604445092565653772 10670039 82 18340487858833791726 10937287 8 18340486647606015667 11135609 187 18338791197035496273 11273773 118 18262815033491239162 11370993 144 15068887625751647202 12107183 9 18117261585417392946 12390115 104 18410863156936643582 12422481 6 17749381513101527918 12788726 201 18190727833854461099 12978246 48 18335988639698984497 13103583 49 11242255087168175935 14068700 675 18194111052918278495 14251757 5 18341054133171255584 14251764 75 18196942076069017049 14294032 229 18343021121161798639 14347329 18 18413103961992695744 14508225 48 17552062318694556167 14713325 29 18337116773279218747 14767858 380 18269531945967914991 14790565 3 18334296504905767684 14848178 96 18268708307777330239 14931854 50 18059283271853189261 14950920 106 14273748364390733212 15021287 119 17240478135590867740 15163728 17 18342748368424870231 15183329 4 18408040711379400934 15513586 35 17535210034833877380 21279426 13 18200884981043654894 21302155 148 18261115162344357044 21388113 180 17827066317277609925 21401589 2 18335428924404148259 22956985 138 16528649084872942451 235170 7 15841546370865774484 23559900 14 17987236621555877430 283562 15 18409164455044602875 350125 39 18338518646588623203 397830 11 11747218035193158788 469060 322 18265352749225338619 474 4 18052529972930410675 5283173 99 18271526524337646520 5372103 7 17315328386136984125 57724786 102 18118398441125872059 6034566 193 18338804407959026225 6299153 45 18262227817125778130 6327066 14 18334850572624546453 7064713 232 18335134285115583980 7288768 16 18262248711904082123 7808743 9 18409728477926665874 9953998 17 11170178887775150510 9981440 41 18409163282238605931 > 465.45 14.87 4.14 1.22 22.24 1.31 -0.12 -13.15 0.85 -5.59 0.23 -0.47 -0.74 -0.89 > 994.39 > 259.1 > 2 5 10 $$$$