46948517 -OEChem-05082406483D 64 67 0 0 0 0 0 0 0999 V2000 -0.8211 5.7187 -1.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 -2.1528 -0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0294 0.5023 1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -1.9214 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 -3.6204 0.6947 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -1.6242 1.3473 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -0.6524 0.8435 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8554 2.1260 1.4196 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 -3.0636 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -2.3117 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 0.3883 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -0.5992 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -1.2761 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 1.7855 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 -3.1079 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 0.0073 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 -4.0902 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 2.7061 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 2.1858 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -2.4329 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 4.0268 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 3.5065 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 -2.4757 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -3.8259 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 4.4270 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 0.1637 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 1.2999 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -3.1936 -1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 -3.8686 -2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -1.7721 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 4.9980 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 3.9161 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0513 -0.7156 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 1.4885 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 3.4576 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 -0.4324 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 0.8580 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -5.1476 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8865 2.4098 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 1.4971 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -1.9159 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 -4.3558 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 -2.6106 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 0.5564 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2134 -0.4884 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 0.9199 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 1.8962 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -3.2357 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 -4.4261 -3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -0.3305 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 4.5360 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 5.3909 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 5.8301 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 3.0783 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 4.6987 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 4.2735 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9345 -1.2339 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5906 1.3216 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8766 2.1152 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1408 0.5298 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 4.0861 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 3.4160 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 3.9661 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 5.8594 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 64 1 0 0 0 0 2 30 2 0 0 0 0 3 33 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 6 43 1 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 7 50 1 0 0 0 0 8 27 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 31 1 0 0 0 0 22 25 1 0 0 0 0 22 32 1 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 24 29 2 0 0 0 0 24 42 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 46948517 > 1 > 1 26 72 60 49 59 79 94 71 97 85 51 99 10 95 54 76 29 41 83 74 82 66 91 56 55 50 84 92 80 22 53 13 38 103 44 46 34 98 70 9 108 87 25 90 62 105 77 5 67 101 81 47 31 96 63 37 69 93 57 27 43 109 18 106 8 107 73 89 102 75 45 16 24 88 58 100 19 17 68 21 104 36 42 30 86 65 7 61 4 15 48 39 33 6 52 64 28 20 35 78 2 32 12 3 40 14 11 23 > 48 1 -0.53 10 0.14 11 -0.03 12 -0.18 13 0.15 14 0.03 15 0.05 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.14 23 0.09 24 -0.15 25 0.08 26 0.3 27 0.27 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 0.14 32 0.14 33 0.57 34 0.27 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.37 48 0.15 49 0.15 5 -0.57 50 0.37 57 0.06 6 -0.54 64 0.45 7 -0.73 8 -0.81 9 -0.2 > 9 > 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 8 cation 3 4 5 10 cation 5 4 5 9 10 17 rings 6 14 18 19 21 22 25 rings 6 15 20 23 24 28 29 rings 6 4 10 11 12 13 16 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02CC60A500000001 > 103.8189 > 55.935 > 12107183 9 18120946267930702905 12788726 201 17898602845719448391 13561361 72 18337112241797934288 14394314 77 17975417137539328552 14725015 67 18263930929776359987 15160629 57 17825394243369544061 15406563 47 18114729448609012269 15840311 113 17629506115933931715 15961568 22 18266739258910022782 16067690 210 18115013212765713330 16110190 28 18193837265606135568 17627616 140 16464164965385752478 21033648 144 18343295977077272942 21049683 118 17028817517126798609 21796203 349 17611494190603165800 24771293 8 18343025523577065435 25019877 29 16842488053166145990 474144 1 17679310921322350020 5047190 48 18411982494328811988 50677037 204 17333632274011284728 5776283 40 17979362958943784974 6036956 94 18262507208421501276 6608658 132 17981309395083287294 > 677.77 12.49 8.6 1.63 12.24 6.55 -0.27 5.18 8.88 -1.55 -4.66 0.3 -0.62 5.32 > 1475.56 > 371.8 > 2 5 10 $$$$