44500167 -OEChem-05102414503D 81 85 0 1 0 0 0 0 0999 V2000 -0.9029 -0.4224 -2.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 -3.1849 -5.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -5.6792 -3.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 3.5465 -3.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -3.3404 -3.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 0.5420 0.8317 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1473 2.1201 -3.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 6.3105 -0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -1.9258 -0.8868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2472 -0.4687 -1.4022 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5885 -2.8524 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 0.4787 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -4.6848 -2.9202 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5634 -2.4920 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -2.7052 -4.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -0.2784 -3.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -1.3779 -4.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -5.6517 -3.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 0.9840 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 -4.6499 -3.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 1.4385 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 0.9870 -3.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 -1.2131 -5.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 0.5489 3.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 1.1447 -4.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 0.0457 -5.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -0.7760 3.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 1.4705 4.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.1790 4.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 1.0674 5.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 -0.2573 5.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 3.2953 -3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -0.6753 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 4.3431 -2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -0.6009 8.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -1.1527 7.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 5.2603 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 4.4084 -2.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 -1.0040 9.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -1.5558 8.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 -1.4813 9.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 6.2158 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 5.4020 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -1.9134 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -0.1211 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -3.7219 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 -2.3372 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 0.1197 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 1.4804 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -5.0311 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -3.5648 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -2.0222 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 -2.3105 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 -6.6643 -3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -5.4057 -4.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 2.0690 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 0.5368 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -4.5272 -4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 -3.8563 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -5.6003 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 2.4717 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.4391 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 1.1155 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 -2.0542 -6.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 2.1099 -5.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 0.1730 -6.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 1.9969 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 -6.3234 -4.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -1.5036 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 2.5056 3.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -2.2156 5.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 1.7987 6.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -0.2313 8.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -1.2173 6.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 5.2408 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 3.7407 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -0.9461 10.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 -1.9276 8.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 -1.7951 10.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 6.9531 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 5.5001 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 68 1 0 0 0 0 4 32 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 42 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 64 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 73 1 0 0 0 0 36 40 2 0 0 0 0 36 74 1 0 0 0 0 37 42 1 0 0 0 0 37 75 1 0 0 0 0 38 43 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 44500167 > 1.2 > 1 42 2 34 10 41 51 79 31 38 87 69 15 82 56 73 7 45 91 76 23 11 83 37 13 61 67 53 50 68 90 28 65 26 89 16 8 27 32 25 14 36 22 66 85 19 84 64 54 5 47 78 57 81 72 49 88 80 39 9 52 63 62 75 24 12 33 6 48 17 30 77 59 55 4 18 29 86 21 3 70 92 40 46 58 44 43 35 20 60 71 74 > 56 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 19 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 32 0.54 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.16 43 0.16 5 -0.66 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 33 35 36 39 40 41 rings 6 8 34 37 38 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A704C700000001 > 159.3189 > 60.899 > 10190206 1 15458644693588505920 11434127 23 15247537409326707008 12758862 11 15315372934453176561 13690498 29 15959113885059403826 13761468 95 15824008078392508477 13782708 43 15675672006590334218 14340393 91 15888744020222388689 14856354 85 15745471053874010904 15183329 4 15453299928879001011 15890870 6 15314529467000707956 20775438 99 12854140456754444990 23559900 14 14946358191733963149 49967989 163 16034550235463885922 6700243 42 17116567646111790712 > 841.52 21.06 9.15 1.66 69.24 7.3 -0.11 -15.77 -9.23 -18.51 2.13 -0.41 -0.02 1.95 > 1820.374 > 457.2 > 2 5 10 $$$$