70245525 -OEChem-05042419413D 54 57 0 0 0 0 0 0 0999 V2000 -6.1566 0.1778 -0.3844 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 2.7798 0.8959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 -4.4421 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 -0.5957 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -2.8369 0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 2.0291 -1.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -2.5803 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 4.3233 1.8929 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 0.6763 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 -1.7770 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -0.9704 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -2.3441 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 0.7744 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4084 -1.6571 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 1.9339 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -3.2978 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 3.1729 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -2.3703 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 -3.1929 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9758 -0.4372 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 3.0234 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 -1.6388 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 -0.7772 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 -2.2403 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 3.7383 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 2.1706 -1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1047 -0.6472 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 -1.3788 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 3.6004 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 0.0039 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 2.0327 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 2.7475 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 -0.2402 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 1.7247 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 -2.5528 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -3.9001 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 -4.0044 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 3.2741 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 4.0778 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0538 -0.3267 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 1.2658 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -1.5679 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 -1.7425 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -2.8025 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 4.4024 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 1.6081 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 -1.2765 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6373 -0.5332 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 0.9903 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 0.1722 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 1.3705 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4953 2.6327 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 4.2227 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 4.9416 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 42 1 0 0 0 0 8 29 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 20 2 0 0 0 0 14 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 30 1 0 0 0 0 24 28 2 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 31 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 29 32 2 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 70245525 > 1.4 > 1 45 39 48 46 68 34 76 7 22 47 72 57 62 77 64 2 52 75 71 80 23 5 50 27 82 70 35 78 49 11 17 32 41 74 60 54 20 69 25 56 24 66 63 13 9 36 10 83 31 55 67 6 42 26 8 61 65 81 79 40 33 14 84 44 12 15 43 16 18 51 58 21 3 29 19 38 59 30 4 73 37 28 53 > 47 1 -0.19 10 0.14 11 -0.3 12 0.14 13 -0.15 14 -0.11 15 0.62 16 0.44 17 0.44 18 -0.14 19 0.72 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.1 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.15 4 0.33 40 0.15 41 0.37 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.73 7 -0.73 8 -0.9 9 -0.02 > 8 > 11 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 3 4 5 10 cation 5 4 5 10 11 12 rings 6 18 22 23 24 27 28 rings 6 21 25 26 29 31 32 rings 6 4 9 10 13 14 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042FDC9500000001 > 78.2621 > 55.936 > 10006869 2 18192417594300084183 10190206 1 17972910178825608524 10439779 11 17836353127413308384 10815517 723 18341337725661795086 10864689 126 17762623884669285164 11513181 2 17915183421137086143 12788726 201 18340783618640107980 13122387 1 17399792705334941431 13402501 40 18334289859974325335 14117953 113 18409730642806487359 14394314 77 18341618165578345993 14784336 7 17841426240221242295 14790565 3 17181097051311915500 150020 26 17610634389626322931 15274700 232 16609980436774390242 15320467 1 18410008814779091663 19611394 137 18043541701655508139 20567600 299 17907577278435949278 20764821 26 18408606946027898116 20775530 9 18334290950938476256 21133410 38 17985272881113939577 21796203 349 17901143898505765776 21860390 5 18270407208246709238 338550 245 18261115192134750268 350125 39 18409448103089103014 392239 28 18412543219177684348 45266715 3 17406521060036912797 463206 1 18267026231328431585 46939830 39 17385443254275340636 550186 83 17532347933305189080 653340 110 18341043013516750600 > 614.63 11.91 6.14 1.32 1.2 2.21 0.13 -4.8 1.44 -0.51 0.36 -1.59 0.84 -1.16 > 1343.437 > 334.6 > 2 5 10 $$$$