51529969 -OEChem-04192403403D 42 44 0 0 0 0 0 0 0999 V2000 3.4268 1.8463 0.9237 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 3.4351 0.0223 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 -1.5436 2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 -0.0043 -1.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7543 -0.1979 1.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -3.1888 -1.6948 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0294 2.9189 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -1.2714 -1.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5765 1.0332 1.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 0.6319 -2.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -0.0700 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 0.3214 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 0.8897 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 1.9933 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 -0.4949 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 0.1227 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 2.9889 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -2.1469 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9946 -1.8110 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -1.1481 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 2.3247 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 0.5072 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -0.3791 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 -2.0345 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 -1.6500 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 0.7474 -1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 -2.8600 2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 -0.9603 -1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -1.6092 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 3.9043 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 2.3650 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 -2.4615 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 0.6779 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5373 1.4723 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 -3.0362 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 -2.3867 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -2.9749 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 -3.0054 3.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -3.6235 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0026 -1.8526 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0832 -1.2048 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0827 -0.4953 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 15 2 0 0 0 0 6 18 1 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 29 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 33 1 0 0 0 0 10 26 3 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 M CHG 1 6 -1 M END > 51529969 > 1 > 5 7 55 180 207 99 128 206 179 93 160 98 111 12 48 198 66 224 69 26 185 30 217 19 32 33 88 101 196 112 13 220 56 73 81 76 49 43 84 109 228 4 46 6 209 97 181 139 82 65 182 78 61 165 202 1 147 108 95 110 212 106 130 2 31 77 189 216 37 3 79 186 114 17 197 62 199 72 208 34 100 141 138 104 71 195 162 42 169 161 218 57 205 15 154 28 158 214 227 40 135 9 35 59 131 18 74 201 21 10 115 44 190 163 122 96 140 132 22 146 8 120 136 188 191 68 226 171 166 133 173 155 142 45 92 27 156 219 11 159 54 107 225 153 157 126 149 211 116 60 175 213 16 200 23 36 145 192 134 222 53 14 63 70 183 24 172 164 151 52 38 80 50 102 64 86 124 127 105 121 20 167 168 184 178 119 143 87 47 187 177 67 39 148 223 41 83 123 29 193 194 113 75 210 204 94 25 170 91 125 51 89 85 90 137 118 58 150 144 117 215 152 203 129 103 221 174 176 > 34 1 -0.08 10 -0.56 11 0.08 12 -0.05 13 0.02 14 0.1 15 0.64 16 0.12 17 0.29 18 -0.05 19 -0.14 2 -0.29 20 0.08 21 0.57 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.54 27 0.28 28 0.28 29 0.4 3 -0.36 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.57 6 -0.85 7 -0.57 8 -0.58 9 -0.55 > 7 > 11 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 5 1 11 12 13 14 rings 6 16 20 22 23 24 25 rings 6 8 11 12 15 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 031248F100000005 > 83.5736 > 55.889 > 10366900 7 18342466962642227568 11135926 11 18120952838756080524 11595378 159 13901912172161411850 11796584 16 17967805089632213665 11828532 37 17897160437541808107 12202916 173 18338217354374729562 12363563 72 18270976711998054321 12596602 18 16272206397053887338 13782708 43 17897459500430994515 14341114 328 13830130615513257601 1454969 45 18342737468821356576 14950920 106 14620245070012452614 15183329 4 17313093143015665031 19315092 285 16773506785029193019 21315763 87 17703779340884742946 21781051 124 16805896199309564867 23559900 14 18261390121544625025 23572383 38 18409444829844320202 3027735 51 17823974533434290031 312425 83 16878512374554198437 340366 18 16877948286624263007 3729539 64 17968367958414227971 4015057 19 18341325712801915409 469060 322 13254215148168631833 508706 21 18187937118396482763 613672 6 18411140242467359858 9709674 26 18409456907118211688 > 539.64 12.41 3.68 2.13 4.11 0.96 -0.08 -8.25 2.93 -1.57 -0.9 1.23 -1.17 1.85 > 1141.024 > 302.9 > 2 5 10 $$$$