49787747 -OEChem-04232415583D 57 60 0 0 0 0 0 0 0999 V2000 5.7687 1.6399 1.2840 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 -2.0194 -2.1356 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -2.6188 0.7792 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 1.5136 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 1.2451 -1.5463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 3.1341 -0.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 0.6653 -0.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 -3.0954 -1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 2.8264 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 0.3453 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 2.8919 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 0.1892 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 1.4240 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 0.4261 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 2.3325 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 0.3801 -1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 2.2012 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -0.6774 -2.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 2.8888 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 1.6821 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -2.6221 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 1.6668 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -0.4177 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 0.5353 2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -3.3081 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -3.4878 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 -0.5312 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -1.5429 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -3.6126 2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -4.0544 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 3.6145 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 3.0570 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 0.4379 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.5835 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 3.8788 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 2.7432 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 0.0475 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -0.6919 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -0.2853 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 3.1138 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -1.1016 -3.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -0.2296 -3.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 4.0509 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 3.7558 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 2.7600 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 2.5045 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 0.4850 3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 -1.4193 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -1.7148 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 -1.3214 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 -2.4604 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -4.1237 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -4.2633 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.6926 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 -3.4562 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -4.0713 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -5.0817 0.1595 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 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 23 2 0 0 0 0 8 21 2 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 49787747 > 1.2 > 1 8 15 76 65 125 116 39 135 23 55 122 25 150 174 103 131 57 188 187 149 21 63 168 179 9 16 30 86 47 50 102 120 5 72 113 88 92 53 175 133 85 46 7 151 101 100 117 108 171 159 99 56 146 160 124 83 107 155 128 138 157 106 37 36 185 96 121 176 144 156 152 173 147 69 42 52 75 98 145 119 114 59 154 34 64 94 191 22 115 18 41 74 38 166 87 164 129 91 194 12 132 192 143 177 123 110 44 190 70 80 184 193 134 141 186 153 71 112 95 77 169 183 79 163 165 126 136 97 118 189 2 170 167 161 61 105 82 51 43 140 29 32 68 139 109 31 24 4 26 158 142 60 27 35 148 67 172 104 181 182 62 28 137 73 33 178 14 162 89 81 90 58 17 66 20 127 10 45 111 78 6 40 130 180 48 84 49 54 19 93 11 13 3 > 36 1 -0.46 10 0.37 11 0.23 12 0.23 13 0.1 14 -0.15 15 -0.15 16 0.17 17 0.41 18 0.37 19 0.51 2 -0.29 20 0.17 21 0.43 22 -0.15 23 0.17 24 -0.15 25 -0.14 26 0.05 27 -0.15 28 0.14 29 0.18 3 -0.08 30 0.18 39 0.15 4 -0.84 40 0.15 43 0.4 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.87 7 -0.62 8 -0.57 9 0.37 > 8.2 > 10 1 4 cation 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 5 3 8 21 25 26 rings 6 1 4 9 10 11 12 rings 6 5 13 14 15 16 17 rings 6 7 20 22 23 24 27 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7B36300000001 > 80.5652 > 50.747 > 11007060 377 18128520734609304736 11578080 2 16881033305381557143 12156800 1 17681872740417954438 12422481 6 18191851363276343066 12788726 201 17624417871396926916 131258 38 16306557596668039026 13583140 156 18266455404115430524 14020679 6 17916296324610138592 14251757 17 10519401009956261587 14955137 171 17766277575242568918 15475509 84 17036705893942958219 16067690 210 16128361684732941064 16112460 7 18338505448518165416 17809404 112 17530967952150116555 18769570 83 10951769638506121772 23419403 2 17606947409295291439 238918 7 18335430083903270058 26353 1 8502376615847377984 3493558 16 18339931527083135258 35225 105 17986939929108110457 392239 28 18046349626302264730 4112364 45 17629222432953744745 5171179 24 18267308616706794798 5265222 85 18336274539504931692 56638632 33 17103401766914581650 5912855 24 17758402160147552236 9896288 288 18198335161981738984 > 604.03 9.5 5.38 2.27 3.55 4.12 0.16 -6 -5.15 3.09 -0.71 -1.26 1.04 -0.29 > 1241.222 > 351.7 > 2 5 10 $$$$