56926893 -OEChem-04242400353D 78 81 0 1 0 0 0 0 0999 V2000 7.9749 2.0181 1.4874 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 3.6754 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 -0.8837 1.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 0.4785 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 -2.9632 -1.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 2.0265 1.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 1.7714 -1.3012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 -0.2370 -1.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.9868 0.7217 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 4.2529 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 5.2178 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 4.6825 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 2.8466 -0.0228 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1147 2.8195 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 1.3633 1.5143 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5120 0.0132 2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 1.6185 -1.6031 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7005 2.1942 2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 0.7661 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 1.3608 -3.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 0.5586 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -1.3028 -0.2432 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6932 -1.7431 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 -2.7292 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 -1.6317 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -2.8552 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -2.5069 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 -3.6790 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -1.6834 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -4.1113 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -0.6566 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7721 -3.6484 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8209 -2.6000 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1627 -3.5840 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5865 0.4980 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 -0.9075 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5061 1.4015 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -0.0041 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0923 1.1504 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 4.6566 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 4.8714 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 6.2523 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9886 5.3570 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 3.9804 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 2.4102 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 1.3031 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4402 1.1726 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3736 -0.4489 2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 0.1714 2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 2.5442 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 3.1508 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 1.6621 2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 2.4031 3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 1.1448 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 0.5534 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -0.1755 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 0.3541 -3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 1.4658 -3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 2.0818 -3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.1428 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -0.9906 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -1.6613 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 -2.6416 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 -1.8578 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -3.3174 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 -3.1014 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 -4.5840 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 -0.9281 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -4.7238 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 -4.7198 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -2.5461 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -4.4237 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9054 -2.5422 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 -4.2980 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 0.7053 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 -1.8021 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 2.3006 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2148 -0.1987 2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 21 2 0 0 0 0 5 27 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 9 27 1 0 0 0 0 9 30 1 0 0 0 0 9 71 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 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 26 1 0 0 0 0 24 32 2 0 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 34 1 0 0 0 0 32 72 1 0 0 0 0 33 34 2 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 36 38 2 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 39 1 0 0 0 0 38 78 1 0 0 0 0 M END > 56926893 > 1 > 1 21 59 63 17 7 36 62 35 57 60 16 31 43 72 41 44 19 78 49 30 23 71 34 33 14 73 56 18 39 51 6 45 52 48 22 24 29 26 64 76 8 12 46 82 38 28 15 10 68 32 47 77 79 55 2 53 20 50 61 9 69 37 66 58 67 74 25 13 65 4 40 70 81 11 27 54 3 75 5 80 42 > 52 1 -0.19 10 -0.19 11 -0.2 12 -0.2 13 0.43 14 0.57 15 0.27 16 0.28 17 0.36 19 0.3 2 -0.57 21 0.57 22 0.36 23 0.08 24 -0.14 25 0.14 26 0.14 27 0.57 29 -0.15 3 -0.36 30 0.3 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 46 0.36 5 -0.57 6 -0.9 60 0.37 68 0.15 7 -0.66 71 0.37 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.73 9 -0.73 > 6.2 > 10 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 23 24 29 32 33 34 rings 6 31 35 36 37 38 39 rings > 39 > 3 > 1 > 0 > 0 > 0 > 1 > 18 > 0364A2AD00000001 > 105.257 > 50.747 > 10087517 78 18342175613309227018 10439779 11 17617941769358282519 10483366 6 18410565164655189253 10816530 23 18121779417806317784 10864689 126 17905616501938956606 12047536 79 7994084623481109927 12106331 60 18116738350698931366 12422481 6 17969232135719112034 12788726 201 18191607408732607326 13383665 225 18263662809144826236 13560911 43 18115019844227041323 14017578 135 18129394833874608875 14028597 1 17895176840781389266 14068700 675 18264201585808975815 14294032 229 18412830214136955724 14394314 77 18409449206732291491 14659021 117 18409445929677441593 15406563 190 18042698216605405841 15968369 26 16973619216146700171 20642791 13 18409448072402346918 27425 322 16338953173820019089 38570 142 11095899171577801292 3882209 13 18123184873277618459 392239 28 18409167723192104104 463206 1 18192440881982080135 469060 322 18040716956770684374 6004065 56 18195242454309689279 6371009 1 18336548325619614222 653340 110 18410009901680442502 > 751.93 15.65 6.81 1.94 27.97 2.88 -0.11 2.03 6.54 -11.31 -0.91 -0.28 0.74 -0.72 > 1568.073 > 426.7 > 2 5 10 $$$$