21025820 -OEChem-04252400263D 75 78 0 1 0 0 0 0 0999 V2000 0.3988 5.0241 2.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4045 0.0965 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 0.3820 -0.0595 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.0961 -1.3074 0.2380 N 0 0 2 0 0 0 0 0 0 0 0 0 5.8905 -2.0901 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 0.9557 -0.1723 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7374 -1.8819 0.3406 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7240 -1.0283 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 0.1016 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 1.1601 -0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0829 -2.0492 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 1.1318 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -3.3235 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 0.6591 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 2.6535 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 -1.8379 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 0.1651 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 0.6951 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 3.1604 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 3.5155 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0063 -2.6895 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2574 -0.7907 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 -0.2931 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 0.2370 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 4.5293 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 4.8845 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 -0.2573 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 5.3914 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3038 -2.4940 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5550 -0.5952 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0781 -1.4468 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 -0.7353 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2174 -2.6399 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -3.0368 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0898 -2.5430 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 -3.7026 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.9423 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 -1.8898 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.4743 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -1.1316 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 0.1788 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 0.5575 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 1.0029 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 -1.7973 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -3.1301 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 0.1705 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 1.6056 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 1.7526 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 -4.0360 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -3.4111 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 -3.6522 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 0.1344 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 1.0791 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 2.4994 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 3.1483 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 -3.5077 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8753 -0.1308 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 -0.6635 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2697 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 5.5568 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 6.4590 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7111 -3.1567 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1597 0.2170 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0887 -1.2953 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 4.2898 2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1313 -3.6778 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6876 -2.0696 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 -3.7936 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -2.5361 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -3.1090 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1983 -1.5030 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0879 -2.9416 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 -2.9859 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -4.4019 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 -4.2693 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 65 1 0 0 0 0 2 32 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 43 1 0 0 0 0 11 16 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 18 24 2 0 0 0 0 18 53 1 0 0 0 0 19 25 1 0 0 0 0 19 54 1 0 0 0 0 20 26 2 0 0 0 0 20 55 1 0 0 0 0 21 29 1 0 0 0 0 21 56 1 0 0 0 0 22 30 2 0 0 0 0 22 57 1 0 0 0 0 23 27 2 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 25 28 2 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 M END > 21025820 > 1.4 > 1 99 112 78 65 11 58 16 109 10 13 85 97 62 35 84 113 37 59 55 46 72 101 96 29 57 66 30 44 32 31 115 41 75 60 87 104 91 73 33 54 88 56 68 34 21 111 76 7 23 64 95 45 106 27 43 18 50 114 15 8 80 93 28 36 40 103 6 24 63 69 12 110 105 4 53 100 39 77 81 82 107 83 61 49 17 92 14 86 5 70 20 108 89 79 48 47 52 90 42 94 71 102 51 67 25 74 98 3 2 38 22 9 26 19 > 46 1 -0.53 10 0.56 11 0.41 14 -0.14 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 0.54 33 0.3 34 0.3 4 -0.81 5 -0.66 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.45 7 0.27 8 0.27 9 0.27 > 10.2 > 8 1 1 donor 1 2 acceptor 1 3 cation 1 4 cation 6 14 17 18 23 24 27 rings 6 15 19 20 25 26 28 rings 6 16 21 22 29 30 31 rings 6 3 4 6 7 8 9 rings > 36 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 0140D41C00000001 > 106.9681 > 40.599 > 10411042 1 18409730664139008981 11331351 85 18272090496155563209 11456790 92 18336279989897038937 12539745 222 17846222086471557170 12539765 74 10665218229162896146 13248334 5 18121781904640737892 13383668 362 17908416206140544907 13631057 29 18262520291482130298 14068700 675 18201442501968334721 14394314 77 18410859837000543145 14725015 67 18337387150456374026 14955137 171 18410294743890108891 15042514 8 18336549313298627053 15131766 46 16413204581951314632 15351339 4 17749941159719515435 16664035 1 18410013269303931225 19304144 158 12103299153161784819 21033648 29 16271660974914560369 21304303 172 18342183237045002049 21792965 20 18197189573907011363 23559900 14 18044656636530753569 249057 25 17702397320269116227 27425 322 8214139655378556619 3004659 81 17821447967530847670 3103668 31 18115582644073100173 32027 91 18263646341565252291 3534868 343 18261407641406906852 437815 12 18335138709058349683 4408954 87 17196321538193146849 463206 1 18335140959574578170 508180 173 18187080664122967385 5219985 9 18410296916969669164 57816373 69 18202847668643086198 6086070 43 18336532886119423045 6697151 62 18339917225374087495 9962374 69 18196086871235130439 > 714.18 18.94 6.57 1.33 5.67 9.95 -0.03 -28.43 0.18 -2 -0.64 0 1.06 0.02 > 1515.876 > 396.3 > 2 5 10 $$$$