70850212 -OEChem-05052413483D 62 65 0 0 0 0 0 0 0999 V2000 -0.1217 -2.2006 1.5593 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 4.2950 0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 1.9161 0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 0.9099 -0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 0.7706 0.1442 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 2.0326 0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -0.3328 -0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 -1.5764 -0.5826 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 1.0138 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.3022 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 1.9464 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 -0.0548 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 2.1858 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 0.8660 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2663 1.9024 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6611 1.6609 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 1.9971 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -0.3329 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 0.8015 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 3.1537 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 0.7762 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 3.1368 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 1.9468 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -2.9008 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -3.1852 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 -3.9334 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -4.5023 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 -5.2505 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 -5.5348 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 5.0848 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 0.6538 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -6.9433 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 1.4724 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -0.8295 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 -0.9638 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 2.9206 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2341 1.5090 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 0.3291 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 -1.0284 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 2.7823 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 2.7720 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 -0.0620 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3466 2.0798 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 2.8201 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6366 1.5103 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1213 0.7789 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3048 2.5220 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 4.0947 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8163 -0.1711 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 -1.5072 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -3.7260 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -4.7106 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -6.0461 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 5.9685 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 4.5218 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 5.4121 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0956 0.8168 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -0.0682 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7996 0.2721 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -7.6455 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -7.0994 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -7.1873 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 30 1 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 70850212 > 1 > 4 39 17 6 60 16 30 51 56 34 50 21 32 24 66 9 22 61 54 33 48 62 52 36 25 27 68 20 37 59 10 49 45 26 63 40 47 15 64 35 41 65 8 13 38 44 71 46 53 70 55 43 58 67 57 5 28 11 18 69 29 14 31 7 23 19 42 12 1 3 2 > 35 1 -0.19 12 0.37 13 0.37 14 0.72 15 0.27 17 0.31 18 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.1 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.36 30 0.28 31 0.28 32 0.14 4 -0.84 42 0.36 48 0.15 49 0.15 5 -0.9 50 0.4 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.62 8 -0.6 9 0.27 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 8 donor 4 4 6 7 14 cation 6 17 19 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 4 9 10 11 12 13 rings 6 6 7 14 17 18 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043916A400000004 > 116.537 > 50.782 > 10050765 1 17906175045763366865 10411042 1 17763743591170691142 10675989 125 17910684159585049664 10940486 97 18261681488453673564 11007060 377 18343028782840168488 11062273 19 17764865793437103157 11135926 11 18409726232887962981 11297010 23 17762043355536859637 11763715 3 17470187198037010076 12107183 9 17403198365874043379 12788726 201 18264760137605642274 13540713 5 17768520592222829141 138480 1 17329994594796856079 140371 6 17475503354401340861 14659021 117 18267295628936259650 14790565 3 18338798909973015127 14844126 61 18263928907020388898 14866123 147 18266741475002605179 15200665 1 18337957912242202192 15230672 131 18337112268813144542 15400415 2 18338517439819552508 15439362 3 17904200330678297653 15664445 248 17550955784473101374 15927050 60 18340768152310251430 17980427 26 18052810351936009805 21133410 171 17187508183766206554 21133410 32 14928723267060854498 21796203 349 16755825212447452227 23366157 5 17685229283086994261 23559900 14 18200587116335034280 255183 313 18269014118503087851 283562 15 18342459227791476641 3383291 50 18410577331047039251 3610482 184 17896616149163188252 4073 2 18339361972650900352 4403749 210 18408037398989808188 4616759 239 18130216160665464448 5080951 261 17969202590734281580 5309563 4 17114386394929664422 563151 97 18267011779101714765 57527358 35 15622610422317920171 59755656 520 18409724079943419668 613672 6 17476618250291072490 6669772 16 18341618066303267166 6700243 42 17478094813118757364 77188 2 17474108077759931598 9896288 288 18408891745398934675 9981440 41 18336273336386418937 > 614.63 13.61 9.22 0.9 32.58 16.08 -0.02 -18.13 -0.38 -12.37 -0.94 -0.02 0.58 -0.28 > 1318.947 > 341.4 > 2 5 10 $$$$