24970113 -OEChem-05062421093D 87 90 0 1 0 0 0 0 0999 V2000 -8.7327 1.0579 -2.1791 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 3.2303 -1.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 -2.0949 0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 0.7466 -1.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -1.9334 2.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 1.0302 -0.6211 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 2.2125 0.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 0.4669 0.8155 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -2.3365 0.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 3.3742 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 2.9745 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 4.7092 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 2.2772 0.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7727 4.0785 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 5.8103 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4281 5.4059 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 2.6282 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 0.1552 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -1.1024 -0.8390 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4679 2.4819 0.4673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2808 1.4945 1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 3.1674 1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -0.7991 -1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 1.1683 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 -0.8822 0.5445 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9317 -3.3537 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 -3.8698 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 -1.0937 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 -3.0793 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 -1.7902 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -2.2908 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -3.1593 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -4.1515 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 -0.5189 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -5.1892 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -5.4545 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -5.9722 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1997 0.8028 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3715 -1.3079 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1944 1.3356 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3661 -0.7752 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7776 0.5465 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 3.5236 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 2.1302 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9471 2.7210 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 4.5899 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 5.0409 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 2.1444 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 4.2056 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7947 3.7856 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 6.7296 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 6.0351 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 6.1884 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5889 5.3217 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 1.2276 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -0.1723 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 0.5835 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 3.1755 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 -1.4583 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 2.2268 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 0.7771 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 0.9365 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 2.5962 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 3.3251 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 4.1445 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 -0.5294 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 0.0145 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 -1.6774 -2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 0.8395 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 -1.0577 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7952 -0.6643 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 -2.1673 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -3.7552 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -2.3836 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -1.6219 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -1.6444 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -3.8001 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -3.7919 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4651 -3.7680 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -2.1382 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 -5.6219 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -6.0685 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 -6.9899 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7539 1.4282 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 -2.3382 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5148 2.3647 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8200 -1.3890 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 30 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 55 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 69 1 0 0 0 0 9 30 1 0 0 0 0 9 32 1 0 0 0 0 9 80 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 17 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 23 1 0 0 0 0 19 59 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 58 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 25 70 1 0 0 0 0 26 27 1 0 0 0 0 26 33 2 0 0 0 0 27 29 1 0 0 0 0 27 35 2 0 0 0 0 28 34 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 31 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 31 32 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 36 1 0 0 0 0 33 79 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 81 1 0 0 0 0 36 37 2 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 38 40 1 0 0 0 0 38 84 1 0 0 0 0 39 41 2 0 0 0 0 39 85 1 0 0 0 0 40 42 2 0 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 41 87 1 0 0 0 0 M END > 24970113 > 1 > 5 46 11 14 7 15 45 53 42 10 27 30 36 33 47 35 32 37 17 18 40 34 49 28 12 38 39 50 29 44 8 20 48 19 21 41 24 13 3 26 2 25 16 6 43 31 51 23 4 1 9 22 52 > 44 1 -0.19 13 0.33 17 0.57 18 0.27 19 0.28 2 -0.57 20 0.36 21 0.3 24 0.57 25 0.36 26 0.08 27 -0.14 28 0.14 29 0.14 3 -0.36 30 0.57 32 0.3 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.19 5 -0.57 55 0.36 6 -0.9 69 0.37 7 -0.66 79 0.15 8 -0.73 80 0.37 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 9 -0.73 > 6.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 26 27 33 35 36 37 rings 6 34 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017D038100000005 > 109.9351 > 55.822 > 10290309 65 18121235425875574402 10462674 296 17981326690599927234 10675989 125 18409452509256479384 10864689 126 18264782124307998180 11386260 185 18340485547783463814 11719270 70 18267582588829586552 12645989 146 17981613662666285503 12677640 9 17836368151130847345 13692114 37 18197209472638602152 14068700 675 17985823740328429187 14394314 77 17907309749972910240 14931854 50 18262816081115619918 15001296 14 18408315601749364003 15082195 135 18410572851628647803 15351339 4 18116443540350426738 15400415 2 18051137187291847360 15439362 3 18335696166276048609 15927050 60 18196371644182209071 15968369 26 18115601472739577230 16067689 134 17834966265658557945 16067689 302 18337675326162165579 16664035 7 18047744902785509554 16993438 75 17471857382343912810 17899979 129 18339083795238369366 19311894 1 17618507575654606178 19319366 153 18200030784667279132 21133410 171 17246650587110197850 21133410 38 18200333072749324256 21987440 362 18046067318380966852 21987483 16 10087625032599520045 354706 109 17765983279714730720 4017518 198 18194405726092105948 4403749 210 17689715681307982728 463206 1 17902813868301017770 5265222 85 17758122874849937909 6700243 42 17195748670674831614 9961470 85 18265615558168542514 > 813.67 17.63 9.45 1.59 38.26 2.3 0.05 -5.43 -9.67 -23.72 -0.59 1.38 0.57 1.43 > 1693.743 > 461.5 > 2 5 10 $$$$