60592901 -OEChem-04242404253D 54 55 0 1 0 0 0 0 0999 V2000 0.9457 0.8992 1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -0.1760 -1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 -1.6916 1.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 1.4871 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 1.8689 -0.3614 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 -0.5138 -0.1288 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0580 2.3026 -0.3829 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3670 3.6333 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 3.2435 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 2.1134 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 1.6029 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 0.3383 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 1.3334 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 -0.3275 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 -0.0056 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 -1.3166 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 0.0403 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 -1.4414 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 -1.1728 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 -1.9380 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 -0.5812 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 -1.5703 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0842 -1.9272 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 -3.0570 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -3.1438 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 2.4091 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 4.2913 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 4.1610 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 2.8770 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 4.0765 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 1.3889 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 2.5000 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 2.4708 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 2.0708 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 1.2549 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -0.7272 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 0.1677 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 0.8099 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0452 -2.3006 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8184 -0.9234 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 -0.5295 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 -1.3870 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 -2.1072 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 -2.7044 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 -0.2944 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2121 -2.0527 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5597 -2.4478 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -2.6399 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7384 -1.0948 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -3.4818 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 -3.6293 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -2.5597 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -2.7247 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -4.1810 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 60592901 > 1 > 1 114 28 123 69 142 55 168 132 33 41 87 117 102 158 134 59 32 161 99 40 133 35 113 77 37 145 72 151 56 20 30 81 122 95 93 7 80 110 106 57 4 61 156 83 47 100 52 135 11 54 138 46 103 84 152 150 91 112 119 82 6 23 25 124 71 98 140 92 147 137 75 149 60 74 49 170 66 94 118 159 126 105 27 143 50 174 173 38 64 70 39 22 36 88 79 101 29 165 89 53 19 166 144 85 24 109 44 162 136 160 148 154 157 18 67 58 9 167 65 121 139 155 169 171 86 43 127 115 13 125 21 146 51 104 63 130 10 48 129 128 131 14 108 76 90 34 68 141 3 26 116 96 73 111 164 45 172 31 97 62 120 163 107 8 2 15 153 17 5 78 12 16 42 > 26 1 -0.57 10 0.3 11 0.57 12 0.54 13 0.3 14 0.09 15 0.27 16 0.08 17 -0.15 18 0.27 19 0.27 2 -0.57 20 -0.15 21 -0.15 22 -0.15 24 0.28 3 -0.36 33 0.37 38 0.15 4 -0.66 44 0.15 45 0.15 46 0.15 5 -0.73 6 -0.81 7 0.36 > 11 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 5 4 7 8 9 10 rings 6 14 16 17 20 21 22 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039C930500000001 > 63.4623 > 35.522 > 10670039 82 18336266722511608450 10693767 8 18128800014905239567 11809386 21 18266173929834317554 12422481 6 17559698181976996585 12596602 18 14979953696764839574 12760667 363 18342458140309649910 12788726 201 18341621425215501552 12892183 10 12895087218333152524 13402501 40 18408604777539425238 14251740 79 18260834782584215882 14251757 5 18041569130381358034 14866123 147 18269000795319402017 14931854 50 18187925037165565678 15042514 8 18271812272174352817 15420108 30 17553779365310316305 15927050 60 17908708324004042181 17627616 140 17826513258712992346 193927 3 18343306955387467948 20775438 99 17118850365079269287 20832881 197 18340485664364141793 21279426 13 18335411379404799365 23175994 123 18340484573300205797 23536364 44 18337379457868656117 23559900 14 18263640821925511428 3004659 81 18113615703564138118 3027735 51 18269841925798757682 3383291 50 18409726279152174986 437815 12 18411697724879654703 474144 1 17168964722146168722 484985 159 18187943758547863459 5104073 3 18060417981107052688 6138700 20 18410291398031892895 7970288 3 18342736372623709614 > 481.94 12.5 4.01 1.38 18.97 1.44 -0.02 -10.56 -4.08 -0.9 1.82 -0.32 -0.24 0.37 > 987.21 > 279.8 > 2 5 10 $$$$