24418559 -OEChem-04242422153D 56 59 0 0 0 0 0 0 0999 V2000 -5.7368 -2.3324 -1.2803 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 -3.7398 -0.4975 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 0.9693 2.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 -2.8753 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 2.1839 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -0.5075 -1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 -0.6361 -1.7724 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9140 -1.3999 1.2244 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1507 0.1484 -0.4571 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 0.9015 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 2.2569 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 0.1621 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 1.0157 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 3.2717 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 3.5109 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 0.4460 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.2655 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 0.6878 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 4.4512 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 4.5626 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 -0.6727 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -1.4799 1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -0.9017 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9927 -2.5160 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 -1.9378 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1797 -2.7450 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -1.8645 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 -1.8551 -2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -0.4138 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 1.0869 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5833 -1.0549 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 0.8609 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1435 -0.7533 3.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 2.4352 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 3.1346 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 3.6172 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -1.4060 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -1.6752 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -1.8661 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 1.4979 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 5.3229 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 5.5258 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -1.3214 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2225 -0.2805 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -3.1457 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -2.1150 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 0.1813 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 -2.5890 -3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 -0.8822 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2625 1.6337 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9629 -0.1174 3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4665 -1.7963 3.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 -0.6147 4.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 2.6945 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 2.4584 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 3.1936 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 27 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 18 2 0 0 0 0 7 27 1 0 0 0 0 7 47 1 0 0 0 0 8 29 2 0 0 0 0 8 31 1 0 0 0 0 9 30 1 0 0 0 0 9 31 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 34 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 24418559 > 1.2 > 2 88 95 59 20 11 61 81 37 39 50 52 91 77 80 71 68 69 101 35 65 109 66 76 99 84 12 15 96 86 26 25 70 90 106 41 107 63 72 85 102 57 62 108 92 104 93 27 28 14 43 17 34 73 58 3 75 40 32 42 103 48 56 44 87 67 38 21 83 100 1 105 97 7 79 22 19 36 94 24 18 89 46 8 74 60 4 45 49 82 33 29 51 9 53 31 55 10 47 6 98 54 23 30 16 78 13 5 64 > 45 1 -0.33 10 -0.24 11 -0.2 12 -0.18 13 -0.09 14 -0.18 15 -0.11 16 0.57 17 0.18 18 0.48 19 -0.15 2 -0.19 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.57 28 0.29 29 0.17 3 -0.57 30 0.17 31 0.72 32 -0.15 33 0.14 34 0.14 35 0.15 36 0.15 4 -0.57 40 0.06 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 0.33 50 0.15 6 -0.51 7 -0.37 8 -0.62 9 -0.62 > 8 > 11 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 donor 1 8 acceptor 3 8 9 31 cation 5 5 10 11 12 13 rings 6 21 22 23 24 25 26 rings 6 5 11 14 15 19 20 rings 6 8 9 29 30 31 32 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 017498FF00000002 > 83.7432 > 55.928 > 10721379 63 18339372980330723404 10928967 22 17749653151981385602 11049842 53 17488767664682769245 11059845 2 17559965337706764275 11062273 23 17760351211974807424 11331351 85 18272092634933453416 11991303 11 17246381193775952268 12107183 9 18342176631479895245 12422481 6 18131066000399031237 13726171 33 12757429389559977343 13782708 43 17458059356938429242 14739800 52 17414988342652384993 14955137 171 18334579001504842388 15021287 119 18411417306649664335 15183329 4 18060134340644099647 15274700 232 17762902065749601198 15392192 29 18271816709513853854 16112460 7 18338794632022473826 17818456 19 17989488545479723085 21987440 362 16412403870760250049 22033318 11 18198928979632495265 22849341 161 18409451379516569524 2303208 19 17385719218693178911 23569943 247 18267294335835859410 24771293 8 18270104834549472920 249057 25 17917428783126765647 3504750 166 17703494585033677735 397638 26 17702950210855203721 4197921 191 18129379474685909743 5104073 3 17703500077768827538 5912855 24 17979077411874386391 6058803 2 18056758969354541501 6201320 77 17097230337234446931 7918774 8 17894628136690655906 9555976 147 17203611523296181959 > 659.64 18.39 4.91 2.32 7.02 4.55 -1.25 -16.28 -7.15 -6.96 1.99 3.99 -1.04 -1.86 > 1422.688 > 367.5 > 2 5 10 $$$$