71401945 -OEChem-04192400253D 62 64 0 1 0 0 0 0 0999 V2000 -4.4254 -4.6575 -0.3375 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 1.7700 -1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 2.5538 1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 3.7493 0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 0.9231 -1.8671 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 1.5891 -0.2296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.2872 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 -1.8524 2.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 4.3624 0.5753 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 3.8377 -1.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 0.4305 -0.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 0.8243 0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1766 -0.6757 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 -1.2603 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -1.9542 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 1.3629 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 1.6862 -0.2777 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3486 -2.3148 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -1.2139 1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 0.9192 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 2.3970 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 3.0735 -0.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7692 -2.3113 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 -0.5737 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 -3.0173 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 3.1796 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 2.2545 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -3.0141 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 -3.3607 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 -1.1742 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 -1.3529 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 1.1518 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2244 -2.5537 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8985 -2.7325 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -3.3329 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 0.9942 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -0.8512 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.2175 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 1.5009 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 1.5437 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 1.0064 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 -0.7856 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7700 1.2735 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 1.1376 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -1.9681 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 3.2717 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -2.0490 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -3.2870 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 1.7987 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 2.8997 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 -3.2910 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 -3.9059 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 -0.5771 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.9005 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 4.9372 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 4.8716 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 3.3549 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 4.8409 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7037 -3.0215 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 -3.3394 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 0.6341 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -0.3400 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 16 2 0 0 0 0 3 21 2 0 0 0 0 4 26 2 0 0 0 0 5 32 2 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 45 1 0 0 0 0 9 22 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 26 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 32 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 17 39 1 0 0 0 0 18 25 2 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 27 32 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 33 1 0 0 0 0 30 53 1 0 0 0 0 31 34 2 0 0 0 0 31 54 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 M END > 71401945 > 1.2 > 1 73 78 44 29 54 40 59 66 31 36 23 68 72 63 16 14 49 64 27 17 33 70 25 24 26 62 82 15 50 61 56 28 34 8 55 37 11 76 9 71 52 35 81 80 19 53 13 7 47 18 46 65 12 48 32 69 10 74 45 75 41 60 22 21 6 43 4 20 57 38 42 2 3 58 39 30 79 77 67 5 51 > 52 1 -0.19 10 -0.8 11 -0.8 12 0.36 13 0.18 14 -0.18 16 0.57 17 0.36 18 -0.15 19 -0.3 2 -0.57 20 0.14 21 0.57 22 0.33 23 -0.15 24 -0.14 25 -0.15 26 0.57 27 0.06 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.57 33 -0.15 34 -0.15 35 0.19 4 -0.57 40 0.37 41 0.37 42 0.15 45 0.27 47 0.15 48 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.36 56 0.36 57 0.37 58 0.37 59 0.15 6 -0.73 60 0.15 61 0.37 62 0.37 7 -0.73 8 0.03 9 -0.99 > 13 > 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 5 8 14 15 18 19 rings 6 15 18 23 25 28 29 rings 6 24 30 31 33 34 35 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 36 > 044181D900000001 > 69.6631 > 76.217 > 10074138 170 16687071096357364824 10940486 97 18190745228318437813 11186622 123 18335421296199637331 11513181 2 18341612684883591175 140371 6 17841436925197931009 14068700 686 18194962065985999977 15001296 14 18339644546290055911 16112460 7 18268727042957393673 17909252 39 18341334508151210851 20028762 73 17906451378450069988 20691752 17 16878229675580223508 21033648 29 17200205085659014915 23559900 14 18341040827394422409 249057 3 18192150382893640365 444735 86 18267860760517068951 59755656 215 18263641942837979686 > 659.65 13.46 6.1 1.52 6.64 1.02 -0.19 -5.53 2.58 0.89 0.06 -1.05 -0.4 0.03 > 1404.838 > 365.3 > 2 5 10 $$$$