512877 -OEChem-05092402343D 71 73 0 1 0 0 0 0 0999 V2000 -1.2347 -0.8719 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -0.5202 -0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 0.6622 1.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -2.6384 2.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 1.2432 -1.6857 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 2.3730 1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 0.5956 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -4.4742 0.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -4.1019 0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5251 0.0752 -0.3218 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 2.1761 -1.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 0.5023 1.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -2.0045 0.5049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6707 -1.6880 0.2243 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4790 -1.6939 1.1963 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8180 -3.2511 -0.3993 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7391 -2.9312 -0.6832 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3837 -3.2001 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 -0.3105 0.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4687 1.0613 -0.5994 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1875 0.3191 -1.0253 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2204 1.9628 0.6426 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4391 1.1970 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 0.5919 0.0197 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4715 3.2520 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 1.9162 -0.3442 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2164 3.0555 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8118 -0.7111 -1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3091 1.7261 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 2.8719 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 1.5615 0.1566 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3324 1.2540 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 -2.1903 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -1.6605 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 -0.7137 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -3.2653 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -2.7463 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -2.4011 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -4.1261 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -1.0996 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 1.7103 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 -0.4540 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 0.3926 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 1.8669 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -5.2876 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 -4.5173 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 -4.9199 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -4.3098 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 0.4933 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -2.3727 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 3.0738 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 3.7821 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 3.9419 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2641 -0.5392 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 1.8662 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 1.5893 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9783 1.5706 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 4.0282 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 3.0838 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7912 -1.1845 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 -0.1020 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 -1.5280 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 3.7205 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 3.0857 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 2.2294 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 2.4917 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9617 0.2958 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4277 1.2078 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 2.0341 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 0.3862 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 0.7795 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 56 1 0 0 0 0 6 22 1 0 0 0 0 6 57 1 0 0 0 0 7 24 1 0 0 0 0 7 29 1 0 0 0 0 8 16 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 17 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 28 1 0 0 0 0 10 54 1 0 0 0 0 11 26 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 31 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 M END > 512877 > 1 > 3 57 77 46 64 31 20 39 40 18 27 5 93 43 73 78 97 47 35 32 26 101 17 55 42 60 44 96 94 108 58 25 84 62 19 12 71 99 52 11 72 82 34 24 13 6 15 103 79 95 109 7 49 14 29 51 92 33 80 23 81 91 106 67 66 22 68 28 54 10 8 63 89 48 107 98 37 59 85 45 70 88 100 87 61 1 53 69 104 9 65 38 56 50 16 36 41 2 30 4 74 86 75 102 76 105 83 21 90 > 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.28 15 0.28 16 0.27 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 26 0.27 27 0.14 28 0.27 29 -0.06 3 -0.56 30 -0.29 31 0.41 4 -0.68 45 0.36 46 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 54 0.36 56 0.4 57 0.4 6 -0.68 63 0.15 64 0.36 65 0.36 7 -0.36 70 0.36 71 0.36 8 -0.99 9 -0.99 > 9.2 > 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 26 27 29 30 rings > 32 > 12 > 0 > 0 > 0 > 0 > 1 > 1 > 0007D36D00000003 > 72.8536 > 116.832 > 11370993 70 18412544348775474529 11513181 2 18129664075897620078 12107183 9 18336252514933152416 12422481 6 18116135676898983768 12643181 29 18412271653945787062 12788726 201 17397838250344064454 13726171 33 16702032933182450017 138480 1 17907300944482363930 14466204 15 18411976962595778792 14713325 29 18265902551814757706 14790565 3 18410577262876701524 15420108 30 18342165649185391150 15439362 3 18269843025689875006 15664445 248 17768257803583096598 15775530 1 18118151197134385010 19930381 70 18411135810499193841 21033648 144 18187643575199837727 23558518 356 17900820771331388910 23559900 14 18058458754787421056 3411729 13 18263086521978078672 350125 39 18193563482725902122 38695281 34 18342176644011070384 404807 14 15548020562758763486 474 4 18340204077523219651 484989 97 18050563242960308215 5265222 85 18264505021529276324 5385378 56 18338805511459192112 59755656 215 18410572911425471349 59755656 520 18338229465997400759 6371009 1 18340193189312015481 79837 15 18337111292731851514 9981440 41 18411702114373512211 > 592.55 12.31 5.04 1.45 3.06 4.35 -0.07 -10.95 1.26 0.75 -0.49 -0.57 0.11 -0.99 > 1216.289 > 336.8 > 2 5 10 $$$$