17418340 -OEChem-04272400273D 63 66 0 1 0 0 0 0 0999 V2000 5.8097 0.6407 1.2218 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3532 -1.5525 1.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 0.3603 -1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 1.5085 -0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 2.4274 -2.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 2.3608 2.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 2.6952 0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0405 -0.1186 0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 -1.2468 -0.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1253 -2.2674 1.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4748 -0.3725 0.3872 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9198 -1.3560 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3105 0.5780 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0800 -2.9598 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8059 0.2829 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0512 0.4333 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 -0.3611 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 0.2009 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 1.2387 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 -1.0114 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -0.1481 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 1.0643 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -1.1859 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -0.0774 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 -0.3301 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 -0.3289 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 0.4265 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 -0.2249 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 -1.1995 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 -0.0538 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6941 -2.0310 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 1.9379 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 3.4265 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4623 -0.8898 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 -1.8663 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1138 -3.0548 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4939 -0.6596 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 -1.0495 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9888 -1.8889 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3749 1.4626 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3233 0.9171 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9925 -3.5433 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2186 -3.6322 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0066 -2.2454 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6322 -0.4102 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9670 1.1896 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8542 0.5424 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 -1.3410 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 -0.4507 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -1.8519 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 1.8785 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -2.1385 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -0.6984 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 0.0606 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 0.0609 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8634 0.7064 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 -2.7971 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5203 -0.7741 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7862 -2.5074 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 3.0736 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 3.7017 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 4.3119 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 3.3394 2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 33 1 0 0 0 0 6 32 1 0 0 0 0 6 63 1 0 0 0 0 7 32 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 26 2 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 53 1 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 34 1 0 0 0 0 30 56 1 0 0 0 0 31 35 1 0 0 0 0 31 57 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 17418340 > 1 > 1 171 154 135 244 131 60 45 163 66 237 203 233 184 132 14 92 183 232 100 105 122 47 188 86 186 2 61 77 189 138 193 78 234 198 202 137 187 213 191 190 101 73 222 141 240 110 18 155 201 196 206 178 136 15 224 90 69 241 165 208 172 98 164 231 70 145 82 33 95 225 149 242 239 235 169 63 228 83 113 28 23 120 129 192 94 93 58 119 115 88 128 195 72 245 153 174 81 11 65 40 144 51 10 52 20 177 91 161 134 104 210 220 97 108 143 217 25 34 107 204 159 168 75 215 194 71 179 156 229 140 199 123 79 55 236 117 211 62 17 32 246 112 170 31 181 39 36 205 146 16 230 223 162 152 238 151 53 38 150 29 49 19 148 147 166 180 167 35 48 182 56 227 142 102 219 216 68 21 54 133 103 42 57 99 30 44 50 118 130 200 96 214 8 59 74 27 158 46 212 22 67 76 89 84 157 127 106 175 160 124 197 173 6 111 207 87 221 12 41 7 85 176 80 109 243 116 64 209 125 139 26 226 185 121 9 37 218 126 5 13 4 114 3 24 43 > 42 1 -0.08 10 0.28 11 0.28 12 0.3 13 0.3 16 0.57 17 0.34 18 0.08 19 0.08 2 -0.56 20 -0.15 21 0.03 22 -0.15 23 -0.15 24 -0.09 25 -0.18 26 0.33 27 0.2 28 0.04 29 0.23 3 -0.36 30 -0.15 31 -0.15 32 0.66 33 0.28 34 -0.15 35 -0.15 4 -0.57 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 63 0.5 7 -0.57 8 -0.66 9 -0.57 > 10.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 32 anion 5 1 9 26 28 29 rings 6 18 19 20 21 22 23 rings 6 2 8 10 11 12 13 rings 6 28 29 30 31 34 35 rings > 35 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 0109C86400000001 > 103.5518 > 61.052 > 10076449 9 18259988167325893988 10162869 55 16702295768253952109 10190206 1 8358270245956962503 10299344 5 16442784613469433602 10533779 1 14404364772006013059 10533779 47 17917161532291266854 11181472 205 13686306785983459426 11456790 92 17703788103171993210 12013929 2 18340768157448405687 12144603 126 15068617155140551469 12539745 222 18341054012522235960 12664476 115 17346596353526084001 13673619 4 18409445891022975916 14068700 675 17530686506563236316 14118638 360 13045931396465088287 14150022 121 18272092643613474497 14344974 52 10375576098189260291 15064986 96 17275111639047308718 15131766 46 17271430620410640680 15183329 4 12751243618894343019 15301273 46 18410011031330441015 15419008 145 17418099767379960561 1818759 1 17022907847911619915 18608769 82 18335137592272225494 20105231 36 18408887305215789582 21267235 1 17967816041687964396 21585481 151 18261115209995432707 21591340 7 15410889665599764117 21792961 116 18128809756396604742 22149856 69 17917426562945223754 23569943 247 16665412444916829818 2747138 104 18261108578059180772 3092352 35 15482666870829051383 3178227 256 18202565081654467118 3383291 50 17967816071727193266 5219985 9 17022621983430373197 54039377 194 16660371394208382435 6058803 2 16053471885970636700 9953998 17 18343866628645222247 > 678.96 31.99 2.6 1.66 8.62 0.96 -0.31 -19.71 -9.56 1.42 0.18 -0.12 0.89 2.96 > 1441.762 > 381.4 > 2 5 10 $$$$