60158808 -OEChem-04252410443D 59 61 0 1 0 0 0 0 0999 V2000 -2.9961 2.2321 -0.9850 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 -5.0212 0.4852 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 3.1602 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 1.7667 -1.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 0.7297 2.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 0.5106 2.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -2.4784 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 -1.6481 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 0.8815 -0.4146 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2712 2.7690 -0.6561 N 0 0 1 0 0 0 0 0 0 0 0 0 3.3635 2.5934 1.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 0.9650 -0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 1.6334 1.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 1.0159 0.5782 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3111 2.3677 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 2.9590 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 3.6619 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 -0.2538 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 3.4637 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 0.7220 1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 -1.5260 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 2.5111 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8472 -1.8332 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -2.3997 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 1.4768 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 -3.0141 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 -3.5807 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.4609 4.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 -3.8878 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 -0.1501 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -1.4857 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -3.8136 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 -4.7884 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 0.2354 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 3.1549 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 2.2605 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 3.6946 -2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 2.1882 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 4.1371 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 4.4822 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -0.4043 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -0.0203 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 4.2246 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 3.9963 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 1.0795 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 -1.1617 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 -2.1759 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 -3.2535 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 -4.2613 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 0.4955 4.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -0.5369 4.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 1.2232 4.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -0.0391 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 -0.0999 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 -3.9837 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -3.9523 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -5.8214 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -4.6494 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2071 -4.6186 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 29 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 20 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 31 2 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 30 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 60158808 > 1.2 > 1 170 91 146 38 180 105 62 190 218 79 147 115 189 120 49 155 205 212 159 87 113 162 81 69 179 168 20 58 102 116 44 154 114 141 151 193 152 204 39 215 84 132 6 3 206 163 67 108 27 208 54 196 42 24 138 31 65 184 135 171 202 201 166 47 126 128 32 191 187 57 217 209 82 194 134 119 176 35 213 60 110 153 195 12 72 48 63 100 130 16 95 59 23 14 182 73 101 211 52 50 210 127 140 123 178 43 71 2 103 90 150 104 112 121 157 118 107 192 75 197 156 22 80 51 111 97 78 98 89 66 164 169 106 55 148 9 175 88 139 124 186 56 26 172 173 207 28 36 129 145 122 143 167 85 158 17 19 161 25 125 53 165 33 183 181 131 41 77 219 203 136 216 188 149 214 200 74 4 94 109 46 34 29 76 137 92 61 7 45 133 99 142 86 8 96 93 5 15 13 174 37 199 30 144 70 198 117 177 160 18 185 21 10 40 64 68 11 83 > 37 1 1.33 10 -0.81 11 -0.23 12 0.31 13 -0.42 14 0.42 15 0.27 16 0.11 17 0.27 18 0.5 19 0.45 2 -0.19 20 0.66 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 -0.3 26 -0.15 27 -0.15 28 0.28 29 0.19 3 -0.65 30 0.32 31 0.66 32 0.28 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.43 8 -0.57 9 -0.85 > 11.2 > 8 1 10 cation 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 5 11 12 13 22 25 rings 6 21 23 24 26 27 29 rings 7 1 9 10 14 15 16 17 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F35800000001 > 61.9437 > 40.617 > 10254770 206 17613136491835177010 107951 10 16954235478065919556 10928967 22 18122931762628946974 11285246 1 17894347791295443475 12422481 6 18268165304358725161 14659021 117 18120643648987651618 15361156 5 17968107399991831628 17627616 140 16895111319384053614 17909252 39 17975407241944747537 20775438 99 17979875489389941110 20775530 9 18200876287591777142 21344244 181 18192130634797700277 3383291 50 17977377240326777586 345986 75 17487914507957861115 404807 14 18410297982349003047 4394409 98 17178243341658388414 463206 1 18339077065277785236 469060 322 18191594257400548840 57527452 28 17406569468096880268 57527585 103 18127992813897265511 9981440 41 17326344229040514527 > 615.58 10.97 6.97 2.24 14.93 6.19 -2.92 12.53 2.85 -0.04 1.95 -2.11 -1.28 1.62 > 1268.349 > 355 > 2 5 10 $$$$