70267759 -OEChem-04252411483D 61 64 0 1 0 0 0 0 0999 V2000 -5.1542 -0.4935 -0.2715 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -0.0247 -0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 0.1183 -2.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 1.2789 2.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 3.5229 1.0679 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 1.1171 1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 0.0268 -1.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 -2.0968 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 -0.0309 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 -0.2248 -0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4037 -0.7530 0.6433 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0385 -1.1246 0.2665 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7559 0.1460 -0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6147 -0.0412 0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5488 1.0532 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -0.1002 -0.6111 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9396 0.8398 -1.4322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3064 -1.8210 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -1.2603 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.6617 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -1.2554 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -0.7589 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -1.9596 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 1.2801 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 -1.0313 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 1.2225 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 1.2544 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -0.3533 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.7276 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 2.4037 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 0.0462 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 -1.9141 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 0.8708 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 1.4311 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 1.8367 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 1.8280 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 -1.9920 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 -2.7793 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 -2.0922 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 -1.0223 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -2.5819 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -0.9359 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 -2.1150 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 -1.6664 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 -0.7915 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -2.7906 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 -2.3070 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 2.0169 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 1.6543 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -0.5200 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 -1.9186 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -1.3881 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 0.6210 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 2.2740 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9039 0.6323 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 -0.8391 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 2.1788 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 2.6747 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 4.2583 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1034 -0.0548 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 -2.6236 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 26 2 0 0 0 0 5 30 1 0 0 0 0 5 59 1 0 0 0 0 6 29 2 0 0 0 0 7 60 1 0 0 0 0 8 61 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 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 20 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 70267759 > 0.8 > 1 3 2 > 24 1 1.51 14 0.34 16 0.14 17 0.28 2 -0.55 22 -0.28 23 0.14 26 0.45 27 0.06 28 -0.14 29 0.49 3 -0.68 30 0.34 4 -0.57 5 -0.68 53 0.4 56 0.15 59 0.4 6 -0.57 60 0.5 61 0.5 7 -0.77 8 -0.77 9 -0.7 > 5.8 > 14 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 10 11 14 18 19 rings 6 10 11 12 13 15 17 rings 6 12 13 16 20 22 23 rings 6 16 22 24 27 28 29 rings > 30 > 7 > 0 > 0 > 0 > 0 > 1 > 15 > 0430336F00000001 > 71.4797 > 71.185 > 11405975 8 11891340862939712982 11524674 6 13262393371506747937 12035758 1 15792019939772554141 12107183 9 17760082917513314970 12107698 1 18131345336498333512 12166972 35 17749673003646963493 12236239 1 18410569582810317055 12403259 415 16702027439233247812 12422481 6 17459182998393723776 12553582 1 17241064123258001030 12596602 18 18412259536687971570 12633257 1 15792316833260066192 12670546 56 18335704905616650172 12788726 201 18343863321071790723 12969540 114 15267337410324126404 13140716 1 15517893368283980860 13224815 77 17313112947104728274 13533116 47 18408599240798865291 13583140 156 17632293510363459834 13782708 43 16773811268029800782 14178342 30 17967825971963900738 14341114 328 18261114101998949340 14739800 52 18342725309499715864 15163728 17 17416415255383975793 15209294 21 18334581205023349872 17349148 13 18187654608807297159 17980427 23 18411144610850318957 1813 80 15430322404166008806 18603816 31 12829763093654587576 18608769 82 14476669875289638966 19377110 9 18408046203872199209 200 152 18259984903346233079 20511986 3 18188757380077711385 21033648 29 15769768022874669602 21033650 10 18127437599475004808 21792961 116 15338850793973158324 23557571 272 17489315140190996201 23559900 14 18263637515059182473 23569917 315 17894633664726056594 34797466 226 17346603019114912104 3633792 109 17968363560272316375 4015057 19 15285645464379632495 4098825 35 17131284462961993386 4325135 7 16128654180579985861 4340502 62 18261109699420028954 46194498 28 16916780842678908464 5104073 3 17968660406546641800 59755656 215 17313098632285127890 9849439 229 17482003233079678953 > 574.28 13.49 2.19 1.81 3.76 0.44 -0.36 2.46 1.87 -0.92 0.84 -0.35 0.32 -1.38 > 1218.188 > 323.4 > 2 5 10 $$$$