8146164 -OEChem-04172422573D 48 50 0 1 0 0 0 0 0999 V2000 1.6560 4.0116 -0.4841 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2751 -1.1046 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6852 0.4396 0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 0.5760 0.0153 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8691 1.3793 -0.6337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 1.6499 -0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.1265 -0.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4701 -2.8558 0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 -0.4011 0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7098 0.6145 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -0.1751 2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -0.1331 2.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 0.8714 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 1.5126 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 -0.2862 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 2.3553 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 0.3330 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6605 -1.0936 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -0.7628 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 2.2113 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8787 -2.0467 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -1.3067 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -1.2696 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1974 -2.3406 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 -2.3053 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 -1.4205 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 1.6246 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 0.3735 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 0.7708 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 -0.9680 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 -1.1320 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 0.1332 3.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 0.8169 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 1.8876 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 2.5471 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 1.2652 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9530 -0.0799 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2625 -1.4098 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 2.8606 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 1.4281 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 2.8152 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5735 -3.0617 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 -1.7537 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9300 -2.0630 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 -0.9373 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 -0.8708 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -2.7963 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 -2.7329 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 17 2 0 0 0 0 8 24 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 8146164 > 0.8 > 1 169 86 69 176 188 183 154 43 70 38 168 182 186 152 51 136 114 151 158 125 62 54 142 170 104 130 143 173 107 40 149 92 110 29 2 160 82 112 166 187 100 122 146 83 141 185 41 111 95 14 12 50 103 155 73 106 178 171 44 167 59 22 21 7 85 144 123 159 65 8 87 181 139 61 115 27 177 119 124 162 67 56 91 157 109 117 161 147 52 133 121 99 81 174 35 138 15 102 93 71 156 77 184 37 64 172 163 68 101 150 116 60 48 132 34 45 105 135 58 94 179 5 165 42 148 20 127 88 84 96 79 80 129 66 113 175 49 134 98 63 120 89 25 31 126 10 16 17 28 137 3 18 13 76 131 74 97 9 145 140 47 4 6 72 78 32 19 53 24 164 26 46 108 75 39 57 90 180 36 30 55 118 128 153 33 11 23 > 26 1 -0.38 10 0.27 13 0.27 14 0.57 15 0.66 16 0.5 17 0.42 18 0.28 19 0.09 2 -0.43 20 0.3 22 -0.15 23 -0.15 24 0.16 25 0.16 3 -0.57 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.3 6 -0.42 7 -0.51 8 -0.62 9 0.06 > 7.2 > 8 1 1 acceptor 1 3 acceptor 1 4 cation 1 8 acceptor 3 6 7 17 cation 5 5 6 7 16 17 rings 6 4 9 10 11 12 13 rings 6 8 19 22 23 24 25 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 007C4CF400000001 > 61.8597 > 40.597 > 10 15 14261343661521786955 10319926 262 15410347541573593166 10622 236 18057870532666572167 11475781 23 16732967748395061053 12107183 9 18196384610831108905 12166972 35 18201719556932892267 12236239 1 17703519881952914373 12363563 72 18262531277733828992 12596602 18 17489866016485265042 12616971 3 18272382975186340843 12760667 363 18042413426282609770 13533116 47 18342739641061595080 13544592 145 17603875511119456073 1361 4 18123748914664825935 13631057 29 17970353608142816242 14068700 675 18272088253718288072 14251764 30 17771643260921760086 14347329 18 15213288691599360119 14565420 104 17915166044074206264 14931854 50 17023470716493083298 15052358 14 17168139023436697163 15183329 4 15792011130399160167 15188451 53 17775278344630236279 17349148 13 18059867155249922551 1813 80 18198921231658854420 18222031 100 18340494370141544430 18681886 176 16629698382210129388 20028762 73 18130786741663362854 20645477 70 18408041818879453180 20775438 99 18047453793458552091 20832881 197 18113905909777228441 21279426 13 17894905188447443197 21344244 78 18060127739833104680 21521239 73 18261100925060682939 2215653 11 17748828509981393739 22224240 67 18268425923170321728 23559900 14 17386018307146030868 23569914 152 17176543553070797039 3004659 81 18060426841101980837 3014063 24 18272363161954260455 3421961 26 18408608050457160664 3886686 26 15907169421174063319 4015057 19 18335986475694746761 463206 1 18186807962952357938 59682541 52 17895183390543081471 7970288 3 18265899064602279326 960060 61 17676499340950723134 > 481.69 15.8 3.35 1.74 18.57 1.88 -0.54 -13.88 5.02 -5.66 1 2.06 -0.75 -2.08 > 998.224 > 279.2 > 2 5 10 $$$$