71758840 -OEChem-04252421253D 78 82 0 1 0 0 0 0 0999 V2000 0.2129 -1.1109 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 0.6886 -2.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 4.0701 -1.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 -1.0804 0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2117 -0.4855 2.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 1.5675 -0.6707 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 1.9082 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -1.7953 1.4994 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 0.8246 1.4651 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3785 -0.5270 1.8642 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0204 1.7829 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 1.8563 -1.4912 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3969 -1.5103 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 1.5368 2.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 0.8772 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 1.0321 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -0.2567 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 0.1006 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -2.0306 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -1.5558 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 1.4625 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 -2.3985 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 2.9012 -2.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 0.5728 -2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 3.3056 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 -0.6042 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -1.9613 -2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 2.1596 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -3.6248 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 -2.9296 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -1.0659 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 0.0786 1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 1.4401 1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -3.1871 -2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -4.0162 -2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 -0.3746 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2700 0.9799 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5299 -1.0254 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4600 1.6837 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7200 -0.3218 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6850 1.0329 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8433 0.6466 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 -0.3264 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 2.8272 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 1.6835 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 2.2768 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -1.0997 3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -2.4489 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 1.7710 3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 0.9541 3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 2.4808 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 -2.9282 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -1.5937 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 2.5638 -3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 3.1808 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 0.2266 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 0.7405 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -0.2460 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 3.9133 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 3.5766 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 3.4790 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 -1.6663 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 -1.3225 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 3.2190 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -4.2894 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -2.6015 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -3.3070 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -3.7433 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 -0.4609 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0550 1.9517 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -3.4926 -3.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 -4.9697 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 4.7179 -2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 1.4930 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5632 -2.0805 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4326 2.7385 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6738 -0.8285 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6116 1.5808 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 73 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 26 62 1 0 0 0 0 27 34 1 0 0 0 0 27 63 1 0 0 0 0 28 33 1 0 0 0 0 28 64 1 0 0 0 0 29 35 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 71758840 > 1 > 1 71 58 42 47 67 17 13 64 43 16 4 3 53 7 48 10 12 44 15 24 36 66 19 61 68 74 69 14 20 65 51 40 5 50 21 30 73 32 18 39 55 45 28 52 70 49 22 46 9 27 56 6 25 41 33 31 62 29 26 54 63 8 57 23 72 59 37 11 38 34 2 35 60 > 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0446F3F800000001 > 133.6799 > 50.837 > 11227688 84 17339011728902512134 11421498 54 16486387998206650990 11828422 8 15215300948022659374 11828532 37 17023753458769339723 12422481 6 18334571395365401690 12788726 201 17603880978549786876 13726171 33 16011040512441227607 14068700 675 17630054745480502158 14117953 113 18411703201353301790 14295345 954 18058172717573870468 14725015 67 18117275848370916087 14747282 305 15794524511059037720 15183329 4 17894352172826814689 15238133 3 16732989729769032971 15274700 34 17973737062940744795 15324884 4 18121251850211063018 15444296 9 18334285449000643044 15840311 113 18057062224601111729 17809404 112 18270695254370453059 19315092 285 17059782083452054690 19319366 153 17346872347729178254 20511986 3 17489298711672025007 20715895 44 18409447007329448819 20775438 99 17761461743833777941 23572383 38 18411145748742293715 25223398 141 15647600186722623813 4093350 32 18201434745014720107 4258327 124 15122375735992670560 4366758 6 17846771949633480962 4403749 210 17841142566057869792 513532 50 18335141973038692671 6523845 18 17989490724014754884 77296 10 17987524702065292817 > 799.47 15.33 4.1 2.67 20.68 1.69 -0.33 -2.9 3.44 -3.71 -2.33 -0.73 -0.16 3.52 > 1730.975 > 436.6 > 2 5 10 $$$$