60183757 -OEChem-05142414093D 81 86 0 1 0 0 0 0 0999 V2000 0.1987 1.2043 1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -1.5781 -1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 0.0537 -4.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 -0.0404 -2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1069 -1.7331 -0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 0.3875 -2.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 3.2624 1.2563 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3928 -2.1988 -0.9994 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 2.2426 -0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5376 2.4600 0.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1029 1.2703 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 3.0636 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 0.9582 -3.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0355 3.5843 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -1.4669 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -0.9118 -1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 -1.4611 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 0.9363 2.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -0.7809 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -2.2468 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 0.3467 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 -2.6827 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 0.1149 -4.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 1.0785 -2.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 3.3208 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 4.4851 1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -2.4757 -2.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 -1.2756 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -2.6393 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 0.9461 3.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -3.4762 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 1.9530 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -0.6610 2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -3.4327 2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 0.4501 3.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 -3.8420 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 1.6762 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 0.9655 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 0.4089 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 -0.3102 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 -0.5577 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 -1.3983 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 1.8000 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 3.1271 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 0.6407 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 1.8097 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 2.3614 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 4.0010 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 1.9546 -3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 4.3041 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 3.4749 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 4.0220 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 0.2148 3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 1.8399 3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 0.5902 -5.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -0.9060 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 0.1195 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 1.5556 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1259 1.6960 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 4.0041 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 3.7266 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 5.3800 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 4.6110 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 4.4444 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -1.8725 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -2.2283 -3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 -3.5411 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 -2.1485 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 -2.3319 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 1.8130 3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -3.8017 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 -1.0516 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 -3.7316 3.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 0.9299 3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -4.4566 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 -0.4664 -5.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0382 2.4252 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3219 1.1843 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 -1.0744 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 -2.0777 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4468 -1.5436 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 39 1 0 0 0 0 4 42 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60183757 > 1 > 1 52 21 14 93 43 96 80 16 78 73 71 39 63 68 83 64 13 58 2 9 27 97 51 89 12 77 55 56 33 70 92 41 18 48 61 37 82 36 90 8 60 29 66 24 34 20 7 40 23 62 50 95 100 3 42 67 88 22 25 54 98 46 32 87 38 26 10 47 49 79 30 91 84 53 19 75 11 65 76 86 85 69 44 94 74 17 59 28 81 15 57 4 35 6 45 5 99 72 31 > 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 > 7.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039654CD00000001 > 127.8896 > 66.219 > 10581848 31 18186799209819791818 11285246 1 17195771812015994846 11513181 2 17984403171020973523 11578080 2 17416706815318067002 12156800 1 18336553832353165944 13636023 51 15769492041578380933 161222 10 18339922598082639257 17809404 112 18056457501337047733 17909252 39 17489596644652034837 17974551 9 17612842178556659202 18603816 31 14965382655035679686 20764821 26 18264505021386169571 22121540 332 17987783246601864208 35225 105 17833252496270506655 392239 28 18196633134380127971 469060 322 17025130961754409258 46939830 39 17023173878232965310 57527358 35 15936407884104833355 > 820.05 9.24 4.85 4.28 7.25 0.12 3.22 0.67 1.78 2.61 -2.32 -4.95 0.77 -2.13 > 1791.128 > 446.9 > 2 5 10 $$$$