51361390 -OEChem-04242417373D 66 71 0 1 0 0 0 0 0999 V2000 8.9493 2.6988 -1.2315 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 2.1474 0.8518 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5141 0.6656 -0.7074 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 0.7400 1.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 2.2831 -1.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0832 3.8973 0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 -0.4929 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 0.2686 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 0.3965 -0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -0.0289 0.7501 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -4.7601 1.5816 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -1.4618 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 0.8544 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -0.8608 0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9651 -1.1195 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 1.2742 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -2.2470 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 0.1921 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 0.6214 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -3.2771 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 -2.4758 1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 -4.5351 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 1.6266 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -3.0776 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -3.7392 2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 1.2874 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 1.9876 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -5.5580 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 0.3492 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 1.3415 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 -4.1183 -2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -5.3599 -2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 1.3587 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 2.0968 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9942 2.2435 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0506 3.0339 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 2.9722 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7077 1.7028 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7873 3.4402 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2196 3.6321 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -1.4878 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -2.4782 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 1.6265 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 0.8921 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -0.7563 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 -1.8141 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -1.2615 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 2.2544 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 1.3954 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -1.7115 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -0.1546 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 2.1206 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -2.1422 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -3.9776 3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 2.7706 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -6.5401 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5271 -0.1901 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -3.9618 -3.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 -6.1777 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 0.7359 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 2.1036 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0533 3.5939 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2335 4.3097 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6607 3.2885 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7364 2.7459 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8980 4.4870 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 18 2 0 0 0 0 5 35 1 0 0 0 0 5 39 1 0 0 0 0 6 36 1 0 0 0 0 6 40 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 9 51 1 0 0 0 0 10 19 2 0 0 0 0 10 29 1 0 0 0 0 11 22 1 0 0 0 0 11 25 2 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 28 2 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 31 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 32 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 38 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 35 1 0 0 0 0 33 60 1 0 0 0 0 34 37 2 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > 51361390 > 1 > 1 215 203 85 181 171 98 180 109 53 82 111 13 16 127 185 129 106 60 163 120 43 46 92 23 89 84 196 81 38 211 206 112 24 48 137 147 149 210 131 103 193 182 64 41 44 144 49 47 139 71 156 168 33 56 217 119 184 167 148 22 187 146 195 123 115 76 90 202 37 75 99 126 104 70 201 191 8 108 67 17 78 154 73 110 160 173 130 114 143 88 18 86 158 199 197 205 61 194 27 74 198 153 52 11 58 7 26 107 83 135 186 175 207 204 116 59 169 142 136 209 140 29 95 21 166 94 138 102 150 117 122 66 34 200 100 10 6 68 132 121 87 9 125 32 101 192 172 39 72 165 170 93 105 51 97 57 177 63 5 219 35 96 161 189 50 80 124 36 20 162 164 188 25 145 151 4 134 14 174 213 65 69 176 214 212 179 15 152 183 113 12 133 55 157 30 19 118 45 40 208 28 79 31 91 216 178 62 190 218 155 2 54 141 77 128 3 42 159 > 52 1 -0.34 10 -0.62 11 -0.62 12 0.27 13 0.27 14 0.47 15 0.37 16 0.37 17 -0.14 18 0.57 19 0.41 2 -0.34 21 -0.15 22 0.31 23 -0.15 24 -0.15 25 0.16 26 0.12 27 -0.15 28 -0.15 29 0.16 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.08 37 -0.15 38 1.16 39 0.28 4 -0.57 40 0.28 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 7 -0.81 8 -0.84 9 -0.55 > 9 > 13 1 11 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 8 10 19 cation 6 10 19 23 27 29 30 rings 6 11 17 20 21 22 25 rings 6 20 22 24 28 31 32 rings 6 26 33 34 35 36 37 rings 6 5 6 35 36 39 40 rings 6 7 8 12 13 15 16 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 030FB66E00000001 > 137.9289 > 66.048 > 10190206 1 18337941386142262887 102385 1 17980196714690733769 10369192 42 18187927227862481549 10462385 53 17203061758322537358 11200772 48 18272651268148862237 11297750 10 17697877317312556915 11991303 11 18409728482511705791 12522641 68 18342175553095217679 12539765 74 18128540362435209533 12788726 201 18266445693743273163 13150687 139 18270684151557830719 13248334 5 17904763276389778795 13540713 5 18188754129231425178 14150023 24 18187925036611073633 14400156 188 10231165166908054429 14400156 350 17973992956637864349 14556957 393 18048039863484042422 15439362 3 18268716013223245542 15444296 8 17913769698059955951 15803439 3 17418372472186641559 15890870 6 18337110073109416777 16114785 44 18261678168169777027 18365409 1 18342451578533454839 20505436 4 18187078434370127162 21792965 184 8574152829218306981 23523787 8 16844996936725686223 23523788 1 12396579577070729432 25242607 90 8213844964973150653 4403749 210 18260553325129980353 4516262 110 18196371413051060385 504843 32 18408608067679435859 5080951 261 17987525972990522907 5219985 13 18336828585368279237 54728670 133 18116164423416380971 6057620 51 18269547262133060645 6691757 9 18201450180905714352 6898599 12 18340209703634887516 > 758.85 24.09 7.56 1.77 42.13 11.5 0.07 -44.46 6.52 -13.96 1.71 -1.74 1.68 -0.97 > 1681.765 > 404.7 > 2 5 10 $$$$