68051368 -OEChem-05062406393D 62 66 0 0 0 0 0 0 0999 V2000 8.0154 -2.1874 0.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9525 -0.5899 -1.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 1.7711 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -3.2918 -1.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 2.3488 0.2749 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 3.6886 -0.4205 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5359 -2.2102 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7599 0.2414 0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 0.4330 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 -0.2610 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 -1.6057 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 -2.3286 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 -0.9386 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 2.4433 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8003 -1.5620 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 1.7261 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -0.2359 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -0.2411 1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 -0.8925 1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 0.4371 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5748 -2.6397 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 2.6771 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 3.8381 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 1.7816 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1779 -1.6921 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0937 -0.3028 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 0.6509 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 0.6573 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 2.3405 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 0.0920 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 1.7753 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7625 0.0605 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7925 -2.7219 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7645 -3.2616 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 -2.8668 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9957 -1.5988 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 -0.9547 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -1.2731 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 0.2815 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 -0.8698 2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -0.1647 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 -4.0746 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0723 -1.7954 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -3.3588 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 2.4279 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 3.3570 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 4.7758 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 -2.3727 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8896 -1.5949 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7672 0.3908 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3627 -0.3073 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 0.2153 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 3.2204 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 -0.7820 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 2.2608 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5464 0.7191 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7178 -1.9336 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8157 -3.1090 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1057 -3.5311 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6376 -2.8686 2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0816 -4.1089 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7932 -3.6338 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 32 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 4 42 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 5 46 1 0 0 0 0 6 14 2 0 0 0 0 6 23 1 0 0 0 0 7 25 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 26 1 0 0 0 0 8 32 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 68051368 > 1 > 1 59 90 37 87 73 92 68 19 70 32 43 24 58 77 86 4 60 93 31 57 16 29 42 83 74 36 66 18 84 13 38 82 20 35 65 79 71 75 21 26 61 23 11 48 85 3 89 76 25 45 55 54 88 46 49 80 39 44 8 50 81 12 7 33 72 40 53 63 15 51 9 30 34 2 10 78 17 27 69 47 6 91 28 52 5 62 64 14 56 22 41 67 > 48 1 -0.36 10 0.03 11 -0.14 12 0.41 13 -0.15 14 0.14 15 0.08 16 0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.55 22 -0.3 23 0.08 24 0.1 25 0.27 26 0.3 27 0.09 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 0.54 33 0.27 34 0.27 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.36 45 0.15 46 0.4 47 0.15 5 -0.6 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 6 -0.57 7 -0.81 8 -0.73 9 -0.06 > 8.8 > 14 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 7 cation 1 8 donor 3 3 6 14 cation 5 3 6 14 22 23 rings 6 1 4 11 12 15 21 rings 6 10 11 13 15 18 19 rings 6 24 27 28 29 30 31 rings 6 3 9 14 16 17 20 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 040E61A800000001 > 107.4787 > 71.195 > 10411042 1 18337389349500604812 10740516 88 18200888266124444062 11456790 92 17060621097007918947 11607047 74 18267021846500151432 12758862 56 18341603803217868185 13627175 4 18272370910491656423 13782708 43 17894341177441777897 14675020 138 15123515812889932533 15274700 208 12468647187236316990 15347591 1 18411138052604692721 15350500 55 10231757786600141667 15510800 12 18411142424305731187 1754911 235 12757150169409928531 1818759 1 18411702075787397187 19841028 212 18334856156208404561 20028762 73 18343014467930234286 20165401 70 18340204189361369383 2026 5 18409728431252445915 20771845 65 18131068226073766920 21267235 1 18411417284832163937 21792938 703 18336274496185701426 21792965 106 10231497198066086199 21987483 16 18335972105245929842 23569943 247 17834961863206219450 23576562 1 13118579497636963139 255183 451 18334296469903179076 3383291 50 18412259536978816971 406291 66 18411417311092350715 4149490 64 18263357143525245792 4403749 210 9655567535949343413 4461854 278 17775565342713929190 4561138 5 10230941931602942877 54039377 194 18413108359817647271 54076057 127 18337672043530421016 57527295 17 17314221159994121728 5758199 1 9150878499927230380 5937810 71 12324233933521294303 636775 8 18335706022651356791 9962374 69 18340762736345168509 > 658.08 31.94 4.24 1.34 50.4 0.85 -0.01 -44.07 -1.14 -2.1 0.54 -0.65 -0.83 2.14 > 1439.263 > 355 > 2 5 10 $$$$