70679917 -OEChem-04262407233D 85 89 0 1 0 0 0 0 0999 V2000 1.0199 0.2715 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -1.4428 2.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -1.5396 -3.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -2.8290 -0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 -1.4609 1.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 0.1311 0.5522 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 -0.7204 -0.1619 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -1.9888 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -1.3577 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 -2.8284 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 -0.6390 -2.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 -2.0533 -2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 -0.9244 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -2.2019 -0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1758 -0.8559 -4.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -3.2581 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 -1.1545 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -0.6523 2.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -2.6788 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -0.8811 2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 1.2773 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -0.5308 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 -2.6161 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5549 -2.2068 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 1.5744 1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 0.7772 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 -1.4300 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 -2.0815 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8433 -1.6721 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7523 0.6300 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1857 1.8991 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5759 -1.6094 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 2.0762 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 3.0839 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3089 1.7214 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 3.1773 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0024 3.0003 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 4.3660 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0305 2.8975 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 5.4618 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 3.9932 -1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 5.2754 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 -0.5729 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 -2.1270 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -3.7225 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -3.2017 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 0.2612 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -0.3000 -3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 -2.7321 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -1.2284 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -3.7263 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -1.7685 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -0.5131 -5.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -1.5414 -4.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 0.0100 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 -4.0498 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -3.7632 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -2.4676 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -0.9320 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 0.4055 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -1.9324 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -0.2832 3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 0.2814 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 1.0863 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 2.1276 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -2.9783 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 -2.2562 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 0.7155 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 2.4184 2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 -2.5104 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5901 -2.0316 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2760 -1.3049 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 1.0237 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 2.0854 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5787 -1.1924 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 -1.1281 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 2.2317 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9546 1.5845 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 4.1815 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4183 3.8696 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 4.5240 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 1.9072 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 6.4601 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 3.8474 -2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 6.1284 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 51 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 58 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 63 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 7 76 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 19 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 18 20 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 25 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 66 1 0 0 0 0 24 29 2 0 0 0 0 24 67 1 0 0 0 0 25 31 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 30 1 0 0 0 0 26 33 2 0 0 0 0 27 70 1 0 0 0 0 28 32 2 0 0 0 0 28 71 1 0 0 0 0 29 32 1 0 0 0 0 29 72 1 0 0 0 0 30 35 2 0 0 0 0 31 34 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 33 36 1 0 0 0 0 33 77 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 78 1 0 0 0 0 36 37 2 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 40 1 0 0 0 0 38 81 1 0 0 0 0 39 41 2 0 0 0 0 39 82 1 0 0 0 0 40 42 2 0 0 0 0 40 83 1 0 0 0 0 41 42 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 70679917 > 1.6 > 15 137 80 54 180 191 150 87 135 73 93 223 195 142 236 123 33 166 19 98 21 136 164 119 67 201 225 182 108 3 120 162 79 181 110 138 220 231 210 211 134 179 90 193 213 232 107 188 86 203 45 114 131 39 230 27 167 105 154 160 62 113 217 74 96 22 41 233 28 66 50 209 109 101 149 141 24 175 226 196 16 52 55 133 205 185 71 64 228 171 56 168 91 14 38 190 148 59 70 183 206 145 37 127 235 159 81 57 178 31 157 6 128 104 47 92 176 75 7 48 40 147 89 216 219 122 222 238 43 146 124 106 69 169 172 143 63 156 139 8 199 117 202 125 83 207 51 165 212 174 194 161 173 115 94 229 221 99 130 158 26 100 184 29 95 20 34 152 192 42 187 218 197 4 215 170 237 78 204 53 132 77 44 76 155 129 13 111 32 18 68 227 82 88 177 234 163 112 46 224 60 58 25 140 65 200 85 126 23 9 10 17 116 214 30 72 102 208 186 118 1 61 84 144 11 189 151 121 49 97 2 239 36 12 5 103 198 35 153 > 57 1 -0.57 11 0.27 12 0.27 13 0.57 14 0.33 15 0.27 16 0.14 17 0.57 18 0.3 19 -0.14 2 -0.57 20 0.18 21 0.3 22 -0.18 23 -0.15 24 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 0.14 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.9 40 -0.15 41 -0.15 42 -0.15 5 -0.73 51 0.36 58 0.37 6 -0.73 63 0.37 66 0.15 67 0.15 7 0.03 70 0.15 71 0.15 72 0.15 75 0.15 76 0.27 77 0.15 78 0.15 79 0.15 8 0.33 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 > 16.2 > 14 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 5 7 22 26 27 30 rings 6 19 23 24 28 29 32 rings 6 26 30 33 35 36 37 rings 6 3 8 9 10 11 12 rings 6 34 38 39 40 41 42 rings > 42 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 04367D6D0000000F > 87.294 > 71.145 > 10974685 15 18336560313047339463 10985338 15 17981901748340716153 11578080 2 18129675096778621087 13383661 66 13754365558419092061 14068700 686 18412550894543238087 15001296 14 18053939830078208368 15276724 80 18412259566895134875 15336146 87 18410867564036995172 15444296 9 18202290233838512029 15575132 122 18341047522725911842 19315092 285 14347519032263664497 27425 322 17907846320132003621 550186 7 18342162354950328031 550186 72 18408881863054577081 59755656 215 16415211116977364334 6086070 43 18057617464872426350 9849439 229 17902790757061665445 > 827.7 15.43 6.22 2.93 6.25 9.64 -2.09 4.06 3.01 -9.32 -2.16 2.67 -0.91 2.46 > 1774.332 > 454.4 > 2 5 10 $$$$