70290662 -OEChem-04262421403D 64 67 0 1 0 0 0 0 0999 V2000 -0.5183 0.6220 -2.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 2.8159 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 -1.8686 -2.8701 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 1.1850 -1.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 -3.3248 0.2356 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 2.0758 0.2979 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 0.8244 -0.7656 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -2.6600 -1.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3640 -1.7154 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -1.1645 -1.5945 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5901 -3.1090 -2.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -3.8115 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 0.2868 -1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 0.7449 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 2.6320 -1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 0.5339 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 3.2316 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 0.1040 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 2.6901 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3396 -1.2520 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 1.0629 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 -1.6491 2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6699 0.6659 2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 1.4547 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 -0.6902 2.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 0.8789 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 1.4011 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 0.2711 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 0.2664 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 -0.3206 2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2762 -0.3377 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0176 -0.9176 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7761 -0.9263 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -2.0808 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -0.9385 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -2.2650 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -1.4036 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 -3.5239 -3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -3.8563 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -1.3191 -3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 -4.4490 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 -4.4378 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 1.5025 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 -0.1616 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 2.8318 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 3.0984 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -2.7593 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 -4.1158 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 1.4604 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 -0.2015 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 4.3155 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 3.0906 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8247 -2.0079 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6990 2.1223 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 2.0516 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3162 -2.7049 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1873 1.4125 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4995 -0.9993 3.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 0.9002 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 1.8121 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 -0.3198 3.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 -0.3578 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4026 -1.3738 3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7581 -1.3902 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 6 55 1 0 0 0 0 7 27 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 23 2 0 0 0 0 21 54 1 0 0 0 0 22 25 2 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 60 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 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 70290662 > 1.4 > 1 49 3 167 41 147 115 2 68 25 141 103 182 21 183 186 19 51 16 5 140 94 136 178 57 185 22 10 123 62 117 52 8 42 180 17 153 69 9 14 207 126 63 164 34 18 27 66 81 12 56 64 187 127 67 152 76 168 133 151 40 29 7 95 208 13 74 160 54 113 20 100 206 80 209 169 162 175 98 11 86 39 166 109 53 77 112 26 144 121 205 6 71 70 4 99 146 135 201 196 129 128 35 46 72 199 159 189 157 31 181 194 43 193 83 191 163 88 174 106 139 203 200 138 170 92 96 132 15 130 48 204 24 184 145 108 90 176 28 156 59 116 50 105 55 75 120 131 60 79 38 61 84 87 188 137 32 118 104 47 58 143 114 173 89 30 73 65 149 155 198 85 122 172 165 91 158 192 33 101 23 110 134 107 148 190 97 111 177 195 179 171 150 45 44 124 125 36 93 197 102 119 154 37 142 202 78 161 82 > 45 1 -0.57 10 0.33 11 0.27 12 0.27 13 0.57 14 0.3 15 0.3 16 0.14 17 0.06 18 -0.14 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.16 29 0.31 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.66 40 0.36 47 0.36 48 0.36 5 -0.99 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.62 > 12 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 5 3 8 9 10 11 rings 6 18 20 21 22 23 25 rings 6 28 29 30 31 32 33 rings 6 7 24 26 27 28 29 rings > 33 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 04308CE600000001 > 83.49 > 60.93 > 10305334 12 17751914727752443065 10674148 151 17275113812928299388 10692045 39 17131562664793836334 10764073 3 18040718078300441623 11445158 3 17895475946012924292 11497681 19 15430031025110674154 11513181 2 11820372769351301648 12013929 27 15864904310947323714 12422481 6 18413671292612194295 12788726 201 17121706917978319229 13383668 1 18042412508051496459 13726171 33 17912373314678363148 13782708 43 15647322014559887352 14020679 6 16916493865384725200 14040221 299 17822011978051529186 14068700 675 12396295967605755686 14251764 30 17095521811817672073 14739800 52 16629421142545036897 14765038 42 18130215069353269968 15238133 3 15984822683663542440 15420108 30 17917713487829537463 15444296 8 16950556628397513549 16112460 7 17986660661803138352 16989378 47 12829775201868371529 17913733 40 17775289322756191539 17974551 9 16700031984606279225 19315092 285 16081378422985532126 19319366 153 17463146964813023844 19438510 23 15123505912895245507 1979834 28 18271257049114133339 20511986 3 12535336905688168110 20715895 44 12823306684029698040 21033648 29 17417820577220166883 21403212 168 17703786990664758045 21796203 349 18336273422006553712 21814621 53 15697736873203493503 24180151 46 17775013345047567761 2748736 6 12535347878844644777 2838139 119 13758086168739962537 392239 28 18113899360136848155 42626532 9 17543913399533647443 465052 167 17968386731346948121 474113 269 18187919651919946555 54039377 194 18040996212203935898 6679774 75 18339095859712652078 999808 66 18261385620829875032 > 642.48 16.42 3.68 3.14 4.86 1.92 0.55 0.85 20.3 -0.19 -2.58 1.15 0.8 -0.43 > 1373.602 > 354.9 > 2 5 10 $$$$