4131622 -OEChem-05221320083D 51 53 0 1 0 0 0 0 0999 V2000 -3.5216 -1.3119 -0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -3.7589 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -2.7621 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 2.1958 -0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -0.2322 0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1976 -1.4618 -0.3721 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6508 0.2223 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 0.9336 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -0.9121 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -2.5683 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -2.1962 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 -1.9376 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -0.5580 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 1.4023 1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 1.5213 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 2.4700 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 2.5890 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 3.0635 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 0.6685 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 -1.4522 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 1.0002 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -1.1205 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 -1.6746 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4732 4.2052 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 0.1056 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -0.8997 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7302 2.4687 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 -0.5420 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -1.2290 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 1.0015 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 0.6765 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -3.0254 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 0.9494 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 1.1641 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 2.8291 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 3.0409 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 1.3805 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -2.4055 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 -1.8148 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 -2.7498 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 -1.4339 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 4.8908 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4868 3.8336 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4736 4.7886 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 0.2995 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 -1.1533 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6819 0.1780 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6338 -1.1141 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3361 1.7585 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0318 2.5182 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 3.4599 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 10 2 0 0 0 0 3 12 2 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 4131622 > 0.8 > 69 111 120 95 216 35 107 101 142 128 219 78 268 251 149 199 229 93 2 210 125 77 240 232 147 106 179 236 56 67 105 48 255 153 70 163 270 196 64 14 118 113 185 221 214 19 145 110 136 218 227 97 161 134 176 150 34 37 102 132 89 57 170 18 187 192 21 206 62 127 243 76 58 242 121 234 257 183 39 60 207 190 71 32 31 248 164 194 44 157 29 146 188 245 222 201 47 88 193 169 260 211 253 208 123 195 217 50 117 138 126 131 33 267 96 220 246 198 215 43 8 9 237 65 40 177 124 141 81 41 230 148 205 80 266 135 54 228 46 49 168 75 114 202 189 233 155 241 53 22 238 178 68 42 151 74 87 72 133 91 265 156 112 154 26 254 256 3 263 13 63 264 166 226 66 162 30 139 23 85 51 86 116 10 6 98 119 25 184 82 167 231 186 197 17 61 109 122 239 11 20 213 140 15 92 259 27 90 52 79 24 129 249 83 174 171 252 73 55 209 5 203 160 143 144 115 223 172 99 104 45 212 224 244 191 94 59 182 250 4 158 103 204 159 258 180 225 175 173 130 36 181 235 262 38 28 108 152 7 137 100 12 200 271 165 261 1 247 16 84 269 > 35 1 -0.43 10 0.49 11 -0.14 12 0.66 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 0.28 24 0.14 25 -0.15 27 0.28 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 45 0.15 5 0.14 6 0.12 7 0.14 8 -0.14 9 -0.17 > 6.6 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 anion 6 13 19 20 21 22 25 rings 6 5 6 7 9 10 11 rings 6 8 14 15 16 17 18 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 003F0B2600000045 > 78.2814 > 35.526 > 10050765 1 18267584611152430407 10595046 47 18408601478961687610 10670039 82 18337405919631502948 10906281 52 18341625823515337051 11578080 2 15768400213989274279 11582403 64 16085002267782778469 12107183 9 18118958093367466618 12390115 104 18342752796921033748 12403259 118 18336819819593105984 12788726 201 18411409623132780243 13140716 1 18122909728697853194 13911987 19 18338505461013307463 13947920 24 17968638481303234613 14790565 3 18410576171326728068 15324884 4 17394476618940521349 15575132 122 18411983576501912495 17980427 23 17749682813178090573 21049683 271 18193552492806548583 21065198 48 18334857217260297146 21236236 1 18412823560572990715 23227448 37 18338237063620772573 23559900 14 18196082472449790464 283562 15 18411134749710817611 350125 39 18412826910494877793 3918712 181 17904479955110335580 469060 322 18411430513990507379 474 4 18126001551073253048 497634 4 18334292076135252436 5104073 3 18333725811347767562 5171179 24 17773858969998559081 550186 72 18411139143230746505 6034566 193 18339091410025961736 6036956 94 18117567442406699053 6058803 2 18262509399656376090 636775 72 17978234091753896860 7226269 152 18334853948743205819 7237137 82 18272086110798846725 7808743 9 18410014325729086912 7970288 3 9006468612507576216 9981440 41 18338515244685076499 > 532.17 13.69 4.39 1.04 15.18 1.36 0.16 7.72 -1.63 -4.59 -0.13 -0.62 0.31 -1.79 > 1141.156 > 292.6 > 2 5 10 $$$$