70482550 -OEChem-04262408393D 66 68 0 1 0 0 0 0 0999 V2000 0.9484 -1.7635 2.5516 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -3.5827 -1.2114 S 0 0 2 0 0 0 0 0 0 0 0 0 4.7693 2.1921 -1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 -2.5475 3.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -0.3151 2.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -3.5132 -2.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 2.8898 0.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 1.3012 -0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -2.3277 1.4739 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 3.2311 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 2.3120 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 1.9897 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 1.0402 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 4.0728 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 3.7014 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 2.8961 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 0.4423 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8238 2.5614 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2695 0.9347 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -0.9059 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 1.7754 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 0.4575 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3631 0.0789 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -1.7617 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1620 -1.2693 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 -0.3230 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 -1.5527 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 0.0081 -1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -2.0020 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -1.2217 -2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -2.2914 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -1.9121 2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -4.5951 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 3.9877 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 3.6549 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 2.0404 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 3.0357 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 2.3068 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 1.3025 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 0.2542 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 0.7009 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 4.6718 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 4.7299 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 3.1667 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 4.6318 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 3.4812 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 1.9837 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 3.4934 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 2.0160 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 1.9847 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 -1.3267 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 0.4627 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7111 -2.8122 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0136 -1.9356 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -0.0042 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 0.6053 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -1.5475 -3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 -3.3462 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -1.8089 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 -3.3768 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -2.2402 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 -0.8305 2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -2.3798 3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 -5.6221 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -4.5789 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -4.2205 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 31 1 0 0 0 0 2 6 2 0 0 0 0 2 29 1 0 0 0 0 2 33 1 0 0 0 0 3 21 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 27 1 0 0 0 0 9 58 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 70482550 > 1.6 > 1 40 76 72 5 90 42 31 86 74 51 64 70 4 57 19 38 91 23 16 37 82 50 44 11 2 27 77 48 88 35 71 66 87 17 26 13 69 80 30 10 24 59 15 53 41 63 85 49 52 33 3 79 47 43 36 12 28 67 8 61 34 20 83 56 58 6 14 29 25 22 46 60 75 21 18 65 89 39 84 9 68 32 55 54 73 45 78 81 7 62 > 39 1 1.33 10 0.27 11 0.27 12 0.37 13 0.37 14 0.27 17 0.1 18 0.06 19 -0.15 2 0.24 20 -0.15 21 0.42 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.2 28 -0.15 29 0.06 3 -0.57 30 -0.15 31 0.11 33 0.19 4 -0.65 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.42 6 -0.5 7 -0.81 8 -0.84 9 -0.76 > 12.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 17 19 20 23 24 25 rings 6 22 26 27 28 29 30 rings 6 7 8 10 11 12 13 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04337A7600000001 > 83.5953 > 50.767 > 11285246 1 17836385747643312407 11421498 54 16271942501293526880 12107698 1 18263640680408160886 12156800 1 16906896396032004768 13383661 66 17344093958938636430 13402501 40 18264208178410052212 1361 2 18199184169208477893 14068700 675 17751902637108112618 15001296 14 17982437489554543759 150020 26 17055827045606087207 15664445 248 18411696565491802657 15721738 202 17561095729827820025 17909252 39 18128822937171688422 19026451 147 18336538331124922795 19319366 153 17749377170990695723 19930381 70 18342741797393595149 20567600 347 18335417993622922824 20764821 26 18120660394189497281 23559900 14 18056189173154535317 238 59 18341341088462997312 35225 105 17898550224075166484 394071 54 18201167611392500007 437795 51 18113908195538021985 463206 1 17912360128679878021 6609424 69 16745962029894013002 70251023 43 18121224177609336163 > 648.4 10.16 5.74 2.54 15.95 0.01 2.01 -0.52 -3.89 -4.55 -0.65 -1.47 2.69 0.2 > 1317.492 > 378 > 2 5 10 $$$$