69440110 -OEChem-04232420073D 67 71 0 0 0 0 0 0 0999 V2000 -6.4538 1.5503 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -0.1971 -1.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 5.8954 0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -4.7090 0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 -6.3188 0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 -0.3105 0.4471 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 0.9868 -0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -0.3805 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -0.8542 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 -1.0143 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 -0.6283 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -0.5916 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 -0.7509 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1308 -1.2135 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 0.3287 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -1.8997 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -1.6721 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 0.3628 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 1.7681 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -3.2263 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.7089 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 0.3557 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -4.0166 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 -4.2735 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 2.3847 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 2.5385 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 1.0218 -1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 1.7605 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 0.6817 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6269 1.3945 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 3.7716 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 3.9254 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5439 -5.1245 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 4.5419 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 6.6222 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 0.7033 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -1.9240 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -0.3364 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -0.6090 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -2.0966 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 0.4902 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -0.9947 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 -1.2653 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 0.3219 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 -2.3067 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1828 -0.9514 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -0.1995 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 1.3827 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 -3.4608 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1144 -2.4787 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -5.2919 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 1.7979 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 2.0714 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 0.3384 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 2.0431 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 2.8158 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 1.6124 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 -0.3593 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7162 0.8164 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0148 2.0544 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7044 0.3625 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 4.2463 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 4.4629 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 -5.4629 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 7.6829 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 6.5090 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 6.3590 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 22 2 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 33 1 0 0 0 0 4 64 1 0 0 0 0 5 33 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 51 1 0 0 0 0 25 31 1 0 0 0 0 25 52 1 0 0 0 0 26 32 2 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 69440110 > 1 > 1 58 47 65 70 26 71 13 76 8 38 35 39 48 23 55 31 11 77 75 69 15 51 25 60 67 63 66 5 53 34 36 41 32 52 28 3 16 54 18 78 49 12 68 57 61 37 56 33 27 14 24 74 50 42 22 10 29 45 19 64 72 20 43 46 30 40 44 21 6 2 73 9 7 4 17 62 59 > 37 1 -0.56 11 -0.18 15 -0.2 17 -0.15 18 0.32 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.3 28 0.3 29 0.28 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 0.63 34 0.08 35 0.28 4 -0.65 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 0.05 62 0.15 63 0.15 64 0.5 7 -0.66 8 0.18 > 9.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 33 anion 5 6 11 15 16 17 rings 6 1 7 27 28 29 30 rings 6 16 17 20 21 23 24 rings 6 19 25 26 31 32 34 rings 6 8 9 10 12 13 14 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0423926E00000001 > 89.5258 > 61.049 > 10190108 129 17547611117239889600 102385 1 18050286174023307490 10439779 11 18338219548797465363 10675989 125 17687180886045363911 10930396 42 18195781069816350736 1100329 8 18411701010424147554 11421498 54 18122064204239736545 11445158 3 17611235667842267081 11578080 2 18116715312805878284 12058002 1 17558301819110008974 12788726 201 18193276296001889360 13149001 5 18339077202521494942 13692114 37 18338785836800253499 13911987 19 18263099746414310006 14068700 675 18060131003728973257 14400156 413 17902224521458561909 14415360 78 18336248124759774901 14725015 67 18197486347678770160 14790565 3 18338527335139320416 14849402 71 18411141376550404489 14955137 171 18410865334300426905 15439362 3 18268141127208373768 15484559 13 18341037524359025791 15775530 1 18050849119676538742 19319366 153 18265892462868209375 20600515 1 18271539654004995760 20642791 239 18192734412947853868 20775438 99 17910085226131704047 21641784 216 18118982290886658452 23558518 356 18125987498309603879 24180151 248 17546185437443441678 24771293 8 18201708553644022216 25223398 141 18041005093911895911 266924 87 17977945679380414964 283562 15 18124881153636805464 3178227 256 18337967718375277345 350125 39 18121504823367046050 469060 322 18121795940894288728 57527358 35 15768053978667883168 > 680.97 10.6 8.97 1.33 6.56 2.18 0.22 0.31 3.02 -0.22 -1.49 -0.17 0.7 0.54 > 1477.882 > 371.2 > 2 5 10 $$$$