5282179 -OEChem-04192402163D 71 75 0 1 0 0 0 0 0999 V2000 -0.1406 2.7440 1.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -1.5717 -1.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 1.9552 2.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -0.2872 2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -0.4266 2.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 1.1109 -1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -1.5071 2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 -1.4560 1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 3.5634 -0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -0.8451 0.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 -2.0275 -0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 2.0261 -0.5157 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4295 0.7056 -1.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9374 0.9273 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 1.6601 0.9737 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1711 2.2929 -1.0087 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0633 -0.4659 -1.8490 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6140 0.5487 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 1.4404 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 0.4851 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -1.0516 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 1.2179 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 -0.2533 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 0.3386 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -0.9735 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 0.0231 -3.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -1.7635 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 3.8351 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 4.6532 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6434 -1.5773 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 -0.6236 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 -2.3529 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -2.2577 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 -1.8612 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9284 -0.8490 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9065 -3.1299 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2373 -1.3743 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2245 -2.8727 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 2.9054 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 1.6283 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 1.2143 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -0.0106 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 2.3010 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 0.7669 -3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 -0.8027 -3.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 0.4681 -3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 2.5019 2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -1.8520 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -1.8871 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 3.2595 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 3.6816 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 4.8775 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 5.6246 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 4.6523 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 4.6563 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -1.3740 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0994 -2.8910 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4498 -2.7148 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 -0.2580 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1689 -1.7067 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 -2.8219 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5325 -0.0257 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0903 -0.4866 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0644 -3.0982 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4902 -4.1073 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2862 -1.2046 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1014 -0.8812 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0796 -3.1753 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2719 -3.4310 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 -1.0235 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 -0.6344 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 47 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 23 1 0 0 0 0 5 56 1 0 0 0 0 6 22 2 0 0 0 0 7 30 1 0 0 0 0 7 71 1 0 0 0 0 8 31 1 0 0 0 0 8 70 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 10 59 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 2 0 0 0 0 25 30 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 5282179 > 1 > 1 10 12 11 13 3 4 9 8 2 6 7 5 > 42 1 -0.68 10 -0.87 11 -0.81 13 0.14 15 0.4 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 0.49 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 -0.15 28 0.27 29 0.27 3 -0.57 30 0.08 31 0.18 32 -0.15 33 -0.15 34 0.64 35 0.27 36 0.27 4 -0.57 47 0.4 48 0.4 49 0.15 5 -0.53 56 0.45 57 0.15 58 0.15 59 0.4 6 -0.57 7 -0.53 70 0.45 71 0.45 8 -0.53 9 -0.81 > 5.6 > 19 1 1 acceptor 1 1 donor 1 10 cation 1 10 donor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 5 11 35 36 37 38 rings 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings > 38 > 5 > 0 > 1 > 0 > 0 > 1 > 168 > 0050998300000001 > 130.4327 > 96.614 > 10622 236 17459453464858215178 11115154 58 18186241745087823933 11135926 11 14636020872656502698 11297750 10 18413100662904599680 11331351 85 18201433727677371697 11828532 37 18042128833408179323 12342043 65 18201994417612728376 12422481 6 13613980872374345321 12633046 712 17532960383262553947 12788726 201 18041293096737301273 13636023 51 18056754553669147345 13782708 43 18273214210024272471 13947930 73 18130509755127949471 14068700 675 18259703384865844892 14294032 229 17825103702223604933 14747281 78 12252174135310217235 15183329 4 17240201041317547759 15510800 12 18272651229637127415 16994733 274 12251897131843068975 20775438 99 17612867515128647867 21344244 78 15913336805184832907 21792965 68 8070022273245117910 23559900 14 18192435388902881635 23569914 2 12181553778911264694 23569943 247 18409166581069362931 3004659 81 17530678831641053659 3103668 31 18114452368037792141 3380486 145 17202177691139863140 3633792 109 16660646267076541446 392239 28 15482378786245934966 4066623 53 18040994085641600669 463206 1 18187649166815318755 4756326 101 16517666995699801812 513532 50 18119808264599836849 6009941 240 17631174078788167865 86090 222 17703243853116503358 > 720.12 18 4.15 2.32 24.14 3.82 0.02 -25.54 3.62 4.33 0.9 -3.29 0.03 1.17 > 1577.002 > 381.3 > 2 5 10 $$$$