70659930 -OEChem-04232419333D 49 51 0 0 0 0 0 0 0999 V2000 3.7101 0.9165 1.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 0.4346 -0.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 -0.1320 -0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7005 -0.1525 1.5487 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 0.5760 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 0.0803 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 0.9236 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 0.8054 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9857 0.9917 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 -1.2896 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0013 0.5330 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4127 -1.7483 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2148 -0.8370 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 -0.2122 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 1.7130 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 0.5853 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -0.3223 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 1.6029 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8595 1.5077 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6410 -3.2133 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 0.4695 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 -0.3563 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 -0.9729 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 0.0316 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 -1.1797 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 -0.7549 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 0.0185 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 1.6276 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 1.9783 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 0.3764 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -0.5496 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8187 2.0602 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 -2.0001 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0067 -1.1946 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 -0.9328 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 2.5112 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 -1.1549 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 2.3238 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8635 1.1032 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9795 2.4353 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4116 1.7469 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0280 -3.4443 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7080 -3.7745 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3603 -3.5665 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 -0.4200 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3012 -1.2966 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8533 0.5175 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6920 -1.6583 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5163 -0.8929 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 31 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 45 1 0 0 0 0 4 24 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 70659930 > 1 > 2 64 39 37 29 17 26 68 46 34 59 6 36 35 22 8 19 24 12 50 65 58 41 71 70 21 27 13 62 42 9 16 28 11 60 30 38 31 33 53 44 45 14 40 5 10 63 43 54 47 25 49 7 48 69 32 51 61 52 56 18 1 57 67 3 23 55 4 66 15 20 > 39 1 -0.57 10 -0.15 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.14 2 -0.9 20 0.14 21 0.54 22 0.12 23 -0.15 24 0.16 25 -0.15 26 0.16 3 -0.55 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.62 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 0.41 6 -0.14 7 0.41 8 -0.14 9 -0.15 > 7 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 4 22 23 24 25 26 rings 6 6 9 10 11 12 13 rings 6 8 14 15 16 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04362F5A00000002 > 75.3485 > 40.596 > 10 15 17060621092127323409 10100884 174 17271984735606136287 10299344 5 17603587421713605252 11181472 205 12535356718736463970 11386260 185 12468647097833281294 11456790 92 17275098406807158962 11475781 23 11599730614162531784 11497681 19 16081641176690234226 11607047 191 18190188881154167545 11963148 33 17967520264750765906 13673619 4 18040149625855922820 13690498 29 16370997508551579317 14251764 18 16271919433219599460 14344974 204 18267868478922375583 14429380 56 13045947911210778254 14729087 3 12463569582092323127 14767858 380 15068620478870413812 15142383 8 13973961005146407794 15183329 4 16008743632423930435 15188451 53 18265614463653651287 15301273 46 17917713478848822252 15352257 5 18259702289755160066 15461852 350 10159687006844238497 15979999 66 12685094799690671054 1754908 1 18411129252052075778 17780758 139 18411983555876512261 1818759 1 17168150009741416482 20105231 36 18273496763423215294 2026 5 17387119872728842914 20554085 129 10087637071012412924 21150785 3 13912325676720967484 21591340 7 15769768053498726605 21774942 28 10879726380821627466 21781051 124 18340498832987514846 23522609 53 17824574987443873061 23576562 1 9006469716060119619 246663 6 17967253087397481188 2838139 119 11312051063287239515 3178227 256 18060419119141094518 3633792 109 10231490626892315012 397638 26 17632577162862274271 4169191 19 13902193664507850389 437795 83 11025786583788004351 445580 167 15285363924893892886 445580 204 11671788169656445767 5104073 3 16414337035218432342 54039377 194 16009039393305710785 5470011 282 14779265306476204874 5969126 39 14923935730723153095 6009941 240 18272373045343655161 636775 72 11455893563868997323 9953998 17 18343585127687327925 999808 66 18410290311294157023 > 514.26 29.16 1.85 1.57 12.6 1.14 -0.03 12.09 -11.98 -3.97 -0.27 -0.21 -0.33 0.46 > 1101.747 > 284.5 > 2 5 10 $$$$