42052075 -OEChem-05062414553D 62 65 0 1 0 0 0 0 0999 V2000 6.2949 -1.6804 -0.2138 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 1.1355 1.8036 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 1.9332 0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -1.8114 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 -1.0890 -0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -1.4239 -0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2506 -2.1666 -1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 -1.0133 1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 -0.6460 -1.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7075 -3.1089 -0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 1.1978 0.6727 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1841 0.9370 -0.6227 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6996 0.7517 -0.4729 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0911 0.1072 0.8894 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0602 1.2776 0.0837 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3689 1.9561 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 0.0732 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 1.9378 -1.3281 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9451 -0.7647 1.4460 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5391 -0.5244 0.7951 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5811 1.9868 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 2.5644 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0309 1.7891 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 0.3177 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -0.0752 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 3.3119 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -0.4612 2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -1.9907 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 -0.2114 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -0.1076 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -2.5262 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3809 -1.6761 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -0.0291 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 0.0262 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 1.6708 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 2.9533 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 0.5424 2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.5904 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 1.2809 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -1.2311 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 2.1916 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 2.8812 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 3.4160 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 2.7057 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 2.6598 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 2.3412 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 2.2315 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 4.0549 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 3.6724 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 3.2662 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 0.5694 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 -1.0028 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2249 -0.9044 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 2.8835 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 -2.6768 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 -2.3498 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 0.4024 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 0.2367 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 0.5378 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -3.5928 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7149 -1.1077 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7890 -0.6724 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 42052075 > 0.8 > 1 8 3 5 10 9 6 2 4 7 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0281A9EB00000001 > 97.4813 > 71.218 > 10369192 42 10953752074881969154 10930396 42 18118373290889443160 11135609 201 10809344447183948021 11578080 2 13253973216992655003 117089 54 18047476905152851675 12166972 35 18413107285896579024 12596602 18 16702303438749538338 12895836 83 12901550156281359266 13224815 77 17532087370988290881 13540713 4 17024605605296698489 13583140 156 16486969553583728169 13782708 43 18413385428379497198 14068700 675 18413106139604521808 14251751 18 18343582953748372998 15183329 4 16443066067683477490 16994733 274 12829495870038396862 17349148 13 18272380788198745416 17492 89 18044382849076472083 18222031 100 18334856121932918760 18393751 57 17048779609885170481 19862831 5 17459177638285133045 20028762 73 18131348614160143998 20775438 99 17474646821916619655 21033650 10 17240749667665332821 21267235 1 18113626690206519393 22393880 68 18114726227593673015 23522609 53 18054824803863828856 23559900 14 18334293214291354136 23569914 152 17825640306272132911 24771293 8 18408603687203223024 249057 3 18409445848326725133 3004659 81 18410003364829791211 3286 77 18059855125263051233 335352 9 18114465574470902413 4015057 19 18187654655772622408 4280585 95 18259979366832701710 463206 1 18200593738979269991 5104073 3 17060063687245558043 5718773 13 18130216164327675231 6523845 18 15647064763315186049 7808743 9 11169912801201842269 9709674 26 18041849548294505441 > 608.17 14.47 3.09 1.69 15.21 0.39 0.31 -13.15 -4.68 1.66 -0.99 -1.16 0.18 -0.76 > 1299.316 > 341.5 > 2 5 10 $$$$