71472028 -OEChem-04162409373D 62 64 0 1 0 0 0 0 0999 V2000 0.0600 1.3260 -1.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 -0.7299 1.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 -4.0331 -2.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 -5.1706 1.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -4.9031 0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4605 1.2665 -0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 1.1728 0.3873 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 -2.2408 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 1.8461 2.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 4.0973 -1.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -0.1998 0.3291 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0139 3.2883 -0.3535 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5011 3.5846 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -0.4740 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 2.7562 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 1.8300 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 1.8868 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -1.0686 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 -3.2188 0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0098 1.3286 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 -0.0105 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 2.7099 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -3.4767 -1.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9597 1.5202 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0716 0.4183 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 -0.8771 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 1.2854 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -2.2158 -1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -4.4923 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 0.6107 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 0.0695 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 -0.4482 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 1.7144 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 0.8476 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -0.4190 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 3.5043 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 4.6440 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 3.4195 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -1.5505 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -0.0066 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 1.6547 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -2.8582 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 -2.4506 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 3.2127 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 -4.2220 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 1.6203 3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 3.9469 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 5.0858 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 1.9295 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4967 -0.0041 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -1.8881 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 1.9703 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -1.4903 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 -1.7442 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -2.4567 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 0.3230 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3914 -0.6360 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 -1.1276 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8388 2.7264 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -4.2085 -3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -6.0038 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6141 2.1871 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 60 1 0 0 0 0 4 29 1 0 0 0 0 4 61 1 0 0 0 0 5 29 2 0 0 0 0 6 34 1 0 0 0 0 6 62 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 43 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 25 31 1 0 0 0 0 25 50 1 0 0 0 0 26 32 1 0 0 0 0 26 51 1 0 0 0 0 27 33 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 M END > 71472028 > 1.2 > 1 34 19 3 47 60 23 68 79 22 75 52 76 7 58 66 85 40 31 78 71 20 33 44 82 45 87 35 6 38 41 49 39 84 54 15 63 65 14 70 81 32 77 67 12 55 16 89 30 2 29 64 17 24 74 43 50 73 57 37 18 25 62 9 83 36 11 21 28 26 59 72 61 51 88 86 10 53 48 5 13 46 4 80 56 42 8 69 27 > 49 1 -0.57 10 -0.99 11 0.36 12 0.33 13 0.18 14 0.14 15 -0.18 16 0.57 18 0.57 19 0.36 2 -0.57 20 -0.15 21 -0.14 22 -0.3 23 0.28 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.66 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 4 -0.65 41 0.37 43 0.37 44 0.15 46 0.27 47 0.36 48 0.36 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.4 61 0.5 62 0.45 7 -0.73 8 -0.73 9 0.03 > 12 > 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 29 anion 5 9 15 17 20 22 rings 6 17 20 24 25 30 31 rings 6 21 26 27 32 33 34 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 8 > 0442939C00000001 > 64.2038 > 86.427 > 10074138 170 18193247876124015586 10581848 31 18269564981938385916 1100329 8 18265891539592242725 11014199 57 17760651760389239050 11115154 58 17483651753449773439 11488393 25 17909270178546020462 12058002 1 17486809395835649288 12788726 201 18196635488223386674 13692115 46 18056504930613509806 13911987 19 18261662701839121525 13947930 73 17898584317599571715 140371 6 17832979825950346570 14251757 5 18337951323994763950 14790565 3 18337670819812284080 14840074 17 18335984186124016049 15131766 46 15142680396032205918 15297060 5 17847066580158062883 15575132 122 18263357010719103261 17980427 23 17458920222966986525 19319366 153 17603581916240863274 19958102 18 18342178826403122070 20028762 73 18342737433912687087 469060 322 16515677887963317222 57527452 28 18411982486176552221 6442390 28 18337954485470352728 9896288 288 17916878924202469041 > 644.56 12.27 6.21 1.66 16.28 7.99 0.11 -7.25 1.26 -2.79 0.34 -1.3 0.27 -1.02 > 1370.552 > 358.2 > 2 5 10 $$$$