69806115 -OEChem-03282419263D 46 48 0 1 0 0 0 0 0999 V2000 0.9162 5.2399 -0.0096 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 -0.6828 -1.7059 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9936 0.0757 0.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -0.9607 0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -0.4069 1.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 -1.7213 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -0.9432 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 -1.8756 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 0.3422 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7615 -0.5510 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 -1.0594 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 -0.3837 -0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0051 -1.0498 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 1.1279 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -2.2403 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 1.8920 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 1.7529 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -2.8078 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7168 -2.9123 -1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 3.2810 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 3.1420 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 -0.9885 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -2.1763 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 3.9060 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -2.7229 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 -0.6985 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 -1.5845 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 -2.5899 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 -2.3042 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 1.0693 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 0.7997 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7321 -0.7469 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 0.1424 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 0.9529 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -0.5681 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 -1.3379 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 1.4175 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 1.1847 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -3.7402 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 -3.1068 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -2.3072 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -3.8835 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 3.8763 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 3.6289 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 -0.4564 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 -2.6001 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 69806115 > 0.8 > 7 50 41 21 13 65 55 26 10 67 43 68 35 9 44 53 37 64 61 66 56 46 3 51 63 52 20 62 39 11 31 34 60 15 32 19 36 45 58 59 47 25 8 42 28 2 16 40 48 22 18 23 4 29 38 30 49 57 54 6 5 12 1 27 14 17 33 24 > 31 1 -0.19 10 0.27 11 0.57 12 0.59 13 0.17 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 0.19 3 -0.9 34 0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 0.06 9 0.27 > 6.2 > 8 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 6 14 16 17 20 21 24 rings 6 3 6 7 8 9 10 rings 6 5 13 15 18 22 23 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0429282300000007 > 47.429 > 40.596 > 11265709 11 18336268938128689834 11582403 64 15549080912400538880 12160290 23 17539419725600986364 12166972 35 18272080609383376203 12549972 3 17531534290795545073 12553582 1 18339096898909640103 12633257 1 18337120003453002835 12714826 92 17458907020416379031 12788726 201 18117854196029357250 13004483 165 18264761061165801866 13009979 54 17988659483795373891 13134695 92 18408595985266025590 13140716 1 18265042553512071072 133893 2 17900236882964104558 13533116 47 18190181381402783539 13681431 1 18335424590444490284 13757389 114 17184495126683473052 14022347 108 18192450587838035690 14466204 15 18118116979709263881 14790565 3 18050006889866033592 14955137 171 18266742570619601050 15238133 3 18043826298829569359 15420108 30 18057313101565893716 15463212 79 17113529875224434321 15664445 248 18270134495356242340 15842332 3 17986963036486284951 15885798 251 18337954471968499674 17980427 23 17775562035931066065 1813 80 18336831896582589350 192875 21 18273213097822655483 20600515 1 18341613698416478650 20739085 24 18341609339309081066 21033648 29 17773861031287280331 21041028 32 18336828593610242581 21120745 212 18194137235165664460 21304303 282 16817943268361613388 21524375 3 17618233140002582860 2255824 54 18196657512588125548 23175994 123 18260828159802641419 23419403 2 18121747673935355368 23558518 356 17475215917651022396 23559900 14 18339634655297098627 314173 85 18337389336235609202 3380486 145 18197187331306400102 345986 75 17679002816836338810 394222 165 17976259359092468920 44802255 64 12605982860214604824 513202 73 17689737271639009842 59755656 520 17257928724383634836 6442390 28 9583218574706285907 6443956 14 18410287008374537762 67856867 119 18197209463800526471 7399639 24 17468771031666592667 81228 2 18048604715907410938 84936 182 18053951933079906465 9777508 108 17548415908364969912 9971528 1 18342174440666928483 9981440 41 17617652602432443569 > 465.82 7.82 5.01 1.47 6.66 7.6 0.01 -7.21 -2.17 -3.97 0.93 -0.11 -0.24 -0.75 > 994.721 > 258.4 > 2 5 10 $$$$