54685734 -OEChem-03282409183D 56 59 0 1 0 0 0 0 0999 V2000 2.5914 -0.7645 2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -2.7046 -1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -0.4970 3.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 1.9068 1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.3311 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 0.6557 -2.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 2.6293 0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 3.3074 -1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -1.3482 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 3.4533 -0.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 -1.4318 0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9469 -1.7735 0.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2355 -1.4889 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 -0.4377 1.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7293 -1.1214 -0.9234 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3269 -2.0242 -0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9837 -0.6463 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -0.5394 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 1.0072 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -0.7450 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 0.3303 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 0.3160 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.3778 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 0.3627 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -2.9795 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 -0.6881 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -2.7162 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -1.0834 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 1.5087 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 2.7992 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 0.4527 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 1.5517 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -2.4445 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -2.6960 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 -2.2862 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -0.5560 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -1.7393 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -3.9344 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -3.2257 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -2.5533 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -0.0850 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -3.5467 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -1.5409 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -2.8806 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 -3.4612 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -2.9353 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -1.6178 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -0.0146 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -1.3965 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 1.4349 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 1.1584 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 0.4811 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 2.4352 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 2.9930 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 4.4375 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 3.3010 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 54685734 > 0.8 > 1 30 41 14 42 50 9 32 33 13 46 20 28 12 6 22 35 17 47 5 3 11 27 29 44 36 51 26 7 16 34 54 18 48 31 37 10 8 4 43 15 24 2 40 52 38 39 25 19 21 53 45 23 49 > 39 1 -0.68 10 -0.8 12 0.14 14 0.48 15 0.33 16 0.42 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 24 0.03 26 -0.15 27 0.27 28 0.27 29 0.08 3 -0.57 30 0.62 31 -0.15 32 -0.15 4 -0.53 41 0.4 42 0.4 43 0.15 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > 2.6 > 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 17 18 rings 6 11 14 15 19 21 23 rings 6 12 16 17 20 22 24 rings 6 20 24 26 29 31 32 rings > 32 > 0 > 5 > 0 > 0 > 0 > 1 > 168 > 0342702600000001 > 109.1863 > 81.356 > 10498660 4 18264768946926080973 10764073 3 17909787082724417352 11578080 2 18060696213124888128 11640471 11 17823396340720926579 11828532 37 17345447402814652445 12156800 1 14570902226537475545 12160290 23 15623731962057179651 12166972 35 18272364244016480239 12363563 72 15698000729965853307 12892183 10 9655581824618987639 13004483 165 18047465626742071418 13134695 92 18188778245392747950 13224815 77 18261672683469444507 13583140 156 17603584102368582715 14341114 328 8285900402688874694 15163728 17 17606410005986857172 15238133 3 17315056784366834993 17349148 13 18059855013150848191 17980427 23 17761447699185452096 1813 80 17101128019787158730 18335252 114 18046050576777990557 18981168 100 16660649612687045344 19930381 70 17618229850316174917 20775438 99 16552224641480789999 21033648 29 16515409564318853125 21731516 1 14548477854365412505 21781051 124 18412538822191976711 22907989 373 18130800005133268905 23419403 2 17128136509690034176 23559900 14 18201145620326936255 238 59 18125447650795493244 340366 18 18411700963253548783 35225 105 13927154579702596761 46194498 28 18265343965405444182 469060 322 10345033644643035002 474 4 16588011451146016831 57527295 17 17894640274959629754 5895379 119 18341605993086855048 7399639 24 17540276640475428290 9709674 26 17845352479879084283 9981440 41 17758115178648014072 > 601.63 8.92 3.36 2.23 1.98 1.41 -0.94 0.19 4.91 -0.86 0.66 -0.19 0.08 -0.72 > 1332.188 > 316.4 > 2 5 10 $$$$