70302775 -OEChem-05062417453D 70 74 0 0 0 0 0 0 0999 V2000 -2.9864 0.6021 -2.2724 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5041 2.5070 -0.0522 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 1.5917 -0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 1.4674 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 -1.6472 -0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 4.1197 -0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 -1.8631 -0.8735 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -4.5822 0.7358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -4.0554 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 2.7667 2.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 5.0405 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 4.8276 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 3.7019 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 3.9310 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 2.8180 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 3.8808 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 0.7471 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 -0.6162 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -2.3344 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 2.7655 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 -0.9979 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 1.4206 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -3.3012 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -1.5644 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -2.7812 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 -2.8916 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 2.5730 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 -1.8011 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 -4.8897 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 -0.7592 -1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 -2.7827 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -1.6802 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -0.6988 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 -2.7222 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 -1.5655 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2056 -0.8601 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2429 0.5229 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3943 -1.5875 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4686 1.1788 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6201 -0.9317 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6574 0.4513 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 5.5942 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 5.6555 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 4.2581 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 5.8052 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 3.1171 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 3.1050 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9767 4.8624 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 3.6609 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 4.6276 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 4.4235 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 4.4797 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2160 3.5917 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -0.2551 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6459 1.0098 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0233 -1.3061 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -3.6147 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -1.1694 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -5.9231 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 0.0070 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -3.5979 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 1.9791 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 3.6911 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -3.4957 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 -1.0159 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 -2.5791 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3233 1.1001 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3804 -2.6656 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5457 -1.4979 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6115 0.9621 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 39 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 27 2 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 50 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 7 58 1 0 0 0 0 8 23 1 0 0 0 0 8 29 2 0 0 0 0 9 25 2 0 0 0 0 9 29 1 0 0 0 0 10 27 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 16 27 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 31 34 2 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > 70302775 > 1.4 > 1 72 44 58 98 78 121 12 80 122 8 57 81 6 85 106 11 119 123 82 2 45 93 99 43 116 96 38 86 65 75 94 114 68 88 14 32 76 84 105 108 110 63 27 37 34 28 51 111 89 66 17 70 103 56 26 118 92 48 29 21 13 117 50 40 113 22 102 19 55 77 95 24 64 18 90 49 20 54 107 7 73 5 31 112 36 115 39 10 4 97 53 42 52 25 69 71 83 109 74 3 61 35 100 41 120 59 62 101 104 33 16 79 30 46 23 91 15 60 47 9 67 87 > 55 1 -0.18 10 -0.8 12 0.27 14 0.45 15 -0.04 16 0.06 17 0.09 18 0.05 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.31 24 -0.15 25 0.41 26 -0.15 27 0.57 28 0.1 29 0.47 3 -0.28 30 -0.15 31 -0.15 32 0.08 33 0.18 34 -0.15 35 0.42 36 -0.14 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 -0.15 41 -0.15 5 -0.36 50 0.36 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.9 60 0.15 61 0.15 62 0.37 63 0.37 64 0.15 67 0.15 68 0.15 69 0.15 7 -0.6 70 0.15 8 -0.62 9 -0.62 > 13 > 14 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 7 9 25 cation 3 8 9 29 cation 5 3 15 17 20 22 rings 6 18 19 21 23 24 26 rings 6 28 30 31 32 33 34 rings 6 36 37 38 39 40 41 rings 6 8 9 19 23 25 29 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0430BC3700000001 > 109.543 > 71.22 > 10006869 2 18343581828530225574 10908659 184 18189034508906325914 11017883 126 18188775084033990365 12677640 9 17762898071066018966 12925494 130 18194118740260774187 13383668 362 17678473072330084283 13560911 43 18189043210689629706 14395042 24 18341048510964516273 14400156 413 18265320738670414431 14849402 71 18412263978438418895 15145344 33 18127710240031328011 15160629 57 18342742948982750917 15264996 151 18334574616364507681 15320467 1 18264762337388286748 15347590 135 18114453466552374778 15890870 6 18337115687179779452 16628084 112 18409166593579431753 18738133 686 18339626855409370464 19302320 297 18334852849310589034 20156587 191 18188478109131874589 373842 8 18411420574808793705 5109719 28 18267600159266097851 636783 205 18266175020429626277 9961470 85 17695060399030668640 > 795.84 21.61 7.53 1.28 33.6 3.57 0.17 1.55 -4.19 -11.1 -0.5 0.69 0.52 -2.46 > 1721.507 > 436.8 > 2 5 10 $$$$