56588243 -OEChem-04252416313D 57 61 0 0 0 0 0 0 0999 V2000 -4.9282 -2.1138 -1.6136 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4998 -1.7606 0.5956 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 4.1043 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -0.3038 2.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 2.2877 0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 1.9317 -0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 4.2850 -0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 1.1416 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 0.0617 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 2.3834 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 1.1093 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -0.9904 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 3.0719 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 -2.0161 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 0.1019 2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 2.8764 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 0.0791 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 -1.0470 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 -1.9596 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -0.9068 2.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -3.0683 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -0.6118 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 2.2707 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -2.0997 -2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -3.1085 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 1.1962 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -1.6083 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -0.2557 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 0.0172 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 1.3762 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 -2.2488 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 -0.8961 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -1.8926 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 -0.9817 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 0.3773 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -0.8017 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 2.5461 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 0.9137 2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 -0.2849 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 -2.7367 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -0.8747 3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -3.8668 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 0.9655 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 2.4194 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 3.2315 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 4.8960 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 4.6480 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -2.1316 -3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 -3.9273 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -1.9062 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 0.4969 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -0.1354 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 2.2887 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -3.0250 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -0.6230 -2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1044 -2.3921 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 0.5167 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 36 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 43 1 0 0 0 0 7 13 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 32 2 0 0 0 0 28 51 1 0 0 0 0 29 34 1 0 0 0 0 29 52 1 0 0 0 0 30 35 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 M END > 56588243 > 1 > 1 110 136 144 61 139 120 47 135 156 15 155 40 146 101 160 92 38 59 177 174 189 98 87 114 29 158 192 171 169 123 130 41 84 102 85 122 46 86 199 141 188 163 55 183 132 51 100 170 105 57 143 200 107 191 134 128 103 91 157 37 52 33 175 124 138 8 99 167 64 153 152 62 43 126 90 178 111 180 164 172 96 36 97 58 149 118 56 187 7 147 65 116 117 32 95 89 20 66 194 196 69 197 13 75 78 184 54 30 140 16 77 133 125 165 129 113 104 142 185 193 35 159 72 67 190 53 161 127 26 179 108 79 181 21 131 70 137 195 121 19 24 112 63 73 186 50 34 23 151 80 173 115 5 39 42 94 68 150 22 93 168 27 88 76 31 201 71 10 109 145 74 119 17 176 82 28 106 148 25 198 2 182 49 18 166 81 6 48 83 162 3 9 44 60 14 4 45 154 12 11 > 53 1 -0.19 10 -0.09 11 -0.24 13 -0.07 15 -0.15 16 0.72 17 0.57 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.09 23 0.44 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 0.19 37 0.27 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 46 0.4 47 0.4 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.88 8 -0.05 9 0.05 > 7 > 12 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 5 5 8 10 11 13 rings 6 12 14 18 21 24 25 rings 6 22 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings 6 9 12 14 15 19 20 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 035F77D300000001 > 98.5177 > 61.004 > 10076449 9 18341059545125375990 11488393 25 17841715101846006743 11578080 2 17170130376243350388 11607047 403 16120452012904963089 12166972 35 18131354132638380186 12422481 6 17775563134967973223 12608794 3 18197245635793645523 12788726 201 18115866304986924672 13690498 29 18041278764590249341 13782708 43 17846769706932448071 14068700 675 18131355181095878952 14117953 113 18340754972099417253 14674994 50 17489295400511001998 14955137 171 18342736312747218865 15183329 4 18412821374292816574 16628084 112 18048600318268043230 17349148 13 17418105333589029410 19311894 1 18340195367608897631 19319366 153 17530960272754119754 20775438 99 17977646921070384750 21792965 302 17603875546370523780 21987440 362 16269137514335660225 3383291 50 18336262362766492242 340366 18 18341330097441304718 563151 248 16917342645791451591 563151 40 17836383556893389848 563151 74 16557316428368085848 6287921 2 18202008737782630007 77296 10 14835295242401783734 > 699.63 12.89 4.14 1.99 2.19 3.07 0.76 -6.94 -2.41 0.09 -1.46 0.22 -1.02 0.23 > 1570.63 > 370.6 > 2 5 10 $$$$