409805 -OEChem-04232412473D 66 68 0 1 0 0 0 0 0999 V2000 -2.1509 -2.9144 0.6061 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -2.0404 -0.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 0.0766 0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9445 -0.2785 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 2.2695 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 2.2094 0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 0.4500 -2.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -2.4283 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 -2.9948 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -2.6452 0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8134 -2.3799 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 -2.7759 2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 -2.2401 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 -4.1324 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -1.3145 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -2.8318 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -0.6887 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 1.3891 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 1.0449 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 1.9351 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 2.2483 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.6366 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 1.6584 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 2.2128 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 2.8175 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 1.0500 -1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 2.7958 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 1.5420 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4353 1.0452 -1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 1.6329 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 1.6506 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1069 -1.3593 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -2.8949 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -4.0873 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 -2.7716 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -2.2011 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -2.6574 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 -1.2871 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 -3.2806 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -3.2948 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -1.1612 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 -2.3919 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 -4.6585 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -4.6151 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 -4.2828 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -2.6136 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 -1.2652 3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -0.7660 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -0.7706 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 -3.9256 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 -2.5325 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1719 -2.4732 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 2.9934 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 2.9654 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 1.2353 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 3.2825 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 3.2479 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 2.0049 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 0.7225 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 2.2783 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 0.5950 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 0.6284 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0852 2.1521 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 2.1865 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 0.0293 -3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 0.3937 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 2 46 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 54 1 0 0 0 0 6 24 2 0 0 0 0 6 30 1 0 0 0 0 7 26 1 0 0 0 0 7 65 1 0 0 0 0 7 66 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 53 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 409805 > 1.4 > 1 16 69 54 47 53 4 78 21 46 94 63 92 66 38 10 12 34 48 5 64 75 39 49 13 45 2 8 84 82 22 43 44 3 67 100 65 50 79 17 52 74 77 87 55 19 11 73 25 81 99 80 96 89 72 85 61 62 24 41 26 95 32 71 60 57 40 98 56 28 29 27 91 31 18 33 20 9 68 97 59 14 35 36 88 51 23 70 7 58 101 83 37 90 30 93 6 15 86 42 76 > 34 1 -0.81 10 0.37 11 0.27 12 0.27 13 0.27 17 0.72 18 0.41 19 0.17 2 -0.87 20 -0.15 21 0.1 23 -0.15 24 0.31 25 -0.15 26 0.1 27 -0.15 28 0.14 29 -0.15 3 -0.62 30 0.17 31 0.14 4 -0.62 46 0.4 5 -0.6 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 6 -0.62 61 0.15 65 0.4 66 0.4 7 -0.9 > 10 > 10 1 1 cation 1 2 donor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 4 2 3 4 17 cation 6 21 22 23 24 25 27 rings 6 3 4 17 18 19 20 rings 6 6 22 24 26 29 30 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 87 > 000640CD00000001 > 102.4996 > 50.778 > 10675989 125 17688581663496264716 107951 10 17748823012628723891 1100329 8 18050281475429806227 11135609 187 18339635646891491257 12156800 1 17765485028625747756 12422481 6 18118147912248307843 13402501 40 18338232786176249983 13726171 33 18262521515300409752 14363568 33 17326351311488974129 14787075 74 18268984307198207661 14931854 50 18270952462565333037 150020 26 17109897071863712251 17138139 8 17915999391750418476 19311894 1 16540173538336390231 19319366 153 18342727495495378012 19930381 70 17764307245946725871 20764821 26 18339640044784664579 23559900 14 18341322387790989816 27425 322 16950003625567373245 3027735 51 18337669832033467131 3380486 145 18266197156970053723 4058900 60 18118401744341429069 437795 51 18337670807666159357 469060 322 17168151186203674826 5081480 168 16914005529233052806 5265222 85 18191311678464671828 6669772 16 17968654913257330139 > 603.1 10.52 5.13 1.73 8.72 3.69 -0.15 -3.3 2.24 -1.4 -1.28 -1.8 -0.16 1.28 > 1265.664 > 337.3 > 2 5 10 $$$$