71103228 -OEChem-04252416503D 59 62 0 1 0 0 0 0 0999 V2000 -0.4882 -2.6754 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 0.2458 -2.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 0.4206 -3.3027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 2.6663 -1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 0.6280 2.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 1.6655 -1.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 2.3218 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 3.5860 1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 -0.6168 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 3.4906 1.6438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -0.9969 -0.4256 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2418 -1.4267 0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3129 0.2384 -1.3490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9484 -1.6171 -0.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6991 -0.7541 0.5533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1743 -0.3225 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 0.1238 -2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 -2.1673 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 1.5589 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 0.5261 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 1.6931 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 0.4785 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -1.1210 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 0.1415 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -3.6862 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 -1.7880 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0539 -0.4315 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -1.4529 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 3.0108 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 1.0581 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 -0.5339 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 -4.9854 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 0.7218 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -1.7921 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 -0.6964 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -2.3196 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -1.5813 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -2.8211 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -2.7990 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 1.0723 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -3.5079 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -3.9079 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 -1.8324 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1479 -2.7267 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 -1.7561 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0455 -1.2006 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 0.5589 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 -0.4721 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -2.4346 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 2.4201 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 1.7465 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 -0.7971 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -5.2760 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -4.8731 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -5.7932 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 1.4317 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 2.9815 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 4.3901 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 2.7921 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 20 2 0 0 0 0 6 22 1 0 0 0 0 6 51 1 0 0 0 0 7 30 1 0 0 0 0 7 59 1 0 0 0 0 8 29 2 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 29 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 71103228 > 0.8 > 1 6 4 5 3 2 7 8 > 40 1 -0.56 10 -0.8 12 0.28 13 0.48 14 0.14 15 0.33 16 -0.12 17 0.49 18 0.14 19 -0.06 2 -0.68 20 0.49 21 0.03 22 0.05 23 -0.14 24 0.03 25 0.28 26 0.27 27 0.27 28 -0.15 29 0.62 3 -0.57 30 0.08 31 -0.15 33 -0.15 4 -0.53 40 0.4 49 0.15 5 -0.57 50 0.45 51 0.45 52 0.15 56 0.15 57 0.37 58 0.37 59 0.45 6 -0.53 7 -0.53 8 -0.57 9 -0.81 > 4.6 > 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 16 17 rings 6 11 13 15 19 20 21 rings 6 14 16 18 22 23 24 rings 6 23 24 28 30 31 33 rings > 33 > 4 > 1 > 0 > 0 > 0 > 1 > 420 > 043CF2FC00000001 > 115.5219 > 76.273 > 1100329 8 18123476235289753835 11595378 159 17846774113853333740 11640471 11 17414129349356136652 12156800 1 15328781556021300000 12363563 72 15864077554868528812 12422481 6 17604719846303732245 12633257 1 18408884070746057050 12655364 131 17403131978516732034 12788726 201 18271535285242904384 12930653 34 18197779895244014867 13140716 1 18122624126620833722 13224815 77 18059852844624633632 13583140 156 17416398762678001406 13965767 371 17755868506729712192 14178342 30 18121505656590662218 14341114 328 18273219719886869881 14787075 74 18340197613333617207 14856354 85 18412266173272397350 17349148 13 18335699468256846278 17974551 9 17183368122131362609 18603816 31 14346612991990550320 18981168 100 16271367366206942956 20600515 1 18265901430901490703 20715895 44 18115577137808501141 21033648 29 18191560052555310264 21756936 100 18202280317207580760 23419403 2 17256778609319204718 23559900 14 17699593358600046869 3178227 256 18264782128977882291 3380486 145 17604704632864763286 3380486 77 18188502375295650519 392239 28 18413106177726192043 394222 165 16883341425328514021 469060 322 18272375282177572113 56638632 33 18119235414282555393 57527585 21 15769209415339400561 6004065 56 18271239551940122051 6287921 2 18267878176535802382 7097593 13 17617670860196116715 > 622.21 8.59 4.16 2.18 6.49 1.88 0.86 -0.89 -4.02 -2.4 -1.86 -0.38 -0.96 -1.38 > 1367.056 > 328.9 > 2 5 10 $$$$