9400 -OEChem-04252403063D 62 65 0 1 0 0 0 0 0999 V2000 -7.0999 -0.2929 0.0551 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 0.0722 -1.2884 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 0.3351 -1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -2.3878 1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 -1.8517 -0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5813 -0.8476 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3446 0.2532 -1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2792 0.6289 -1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 0.7871 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1459 -1.3526 0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -0.3169 0.1501 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1728 0.9527 0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5499 0.7655 0.7648 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3240 -0.3732 0.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9929 0.2468 -0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7499 2.0511 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -1.4178 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 1.6521 0.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4733 -1.6722 -0.1130 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7909 -0.5577 0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3403 2.0870 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -0.7970 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 1.9237 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 0.8163 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -0.6276 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 2.7242 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -1.0848 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -1.5674 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 1.0706 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 0.0819 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -1.3202 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2975 0.0189 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 1.2087 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 0.4903 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 2.0797 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 3.0392 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 -1.1394 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -2.3530 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.6021 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 -2.3300 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 2.8451 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 2.4753 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 -0.1337 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -1.7954 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 -0.8625 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 1.7031 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 2.8786 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 2.8985 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 2.4831 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 3.6752 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -0.5750 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 -2.1581 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 -0.9424 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -0.5637 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 -2.5805 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -3.1570 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 2.0586 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 0.6042 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 0.7647 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 -2.0933 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1578 1.0228 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8200 1.2055 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 9400 > 0.8 > 2 3 11 5 1 8 4 9 6 10 7 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 000024B800000002 > 74.2651 > 71.185 > 10165383 225 17894633673905826918 10906281 52 18339938068850290355 10930396 42 10951483731413805934 11578080 2 17461148864363698701 11963148 33 18335693962568650603 12011746 2 18410293622587107410 12107698 1 18131633370058799300 12166972 35 18259706687828051692 12236239 1 17895193268824885374 12403259 415 18341040865912120712 12788726 201 18410008797889717689 13224815 77 18409443670630223024 13533116 47 17968369057477488994 14294032 229 17970066639407861453 14617045 38 18408886239129729730 14856354 85 16515689966424158067 15131766 46 14403180747171863322 15183329 4 18273209795003328225 15361156 5 18336270149325337335 15788980 27 12895348889837704814 15840311 113 18130223869799697169 15849732 13 13902185989617589497 16090146 7 17168442492587230473 16994733 274 15647326404222549485 17492 89 18120365458975815491 18608769 82 18335703879177748578 20105231 36 18343311370218937015 21033648 29 18264200478203253104 21150785 3 17385446531002998972 21267235 1 18272655640330727725 221357 26 18272369763587649072 22393880 68 18338793421543153916 23522609 53 18126876899832025489 23559900 14 18339357564985806648 255183 451 17487068760748008510 3004659 81 18410853278311376657 335352 9 18272653471382682703 34797466 226 17988929981437023580 350125 39 18412546492032629473 4073 2 18264770037568446211 4093350 32 16702303486141643976 4258327 124 16371309812545317822 4325135 7 18260551125436785420 4340502 62 17167857565080726043 5104073 3 18269262496097955256 5486654 2 18260830418797378619 59755656 215 18411418397202170550 > 608.17 17.75 2.18 1.34 20.34 0.58 -0.12 -2.34 3.04 -0.26 -0.25 -0.78 -0.05 0.54 > 1298.203 > 342 > 2 5 10 $$$$