20176406 -OEChem-04262423303D 62 64 0 0 0 0 0 0 0999 V2000 -1.3906 0.0756 1.0404 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -3.3864 2.9811 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 0.7808 -1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -3.5092 -1.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 2.9665 -0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -2.9978 -2.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 0.3876 1.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 -1.2145 1.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -2.4129 0.9515 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 2.3199 0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -0.4091 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -0.2936 2.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 -0.6484 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 -0.5313 2.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 0.6425 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 -2.2506 1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 1.3943 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -1.4446 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 2.5990 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.5152 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 -0.2731 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 0.6795 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 2.7568 -2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 2.0348 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 1.6241 -2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -0.0335 -2.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 1.2977 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5512 3.6874 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -2.7060 -1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 1.0458 2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4267 4.0442 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -4.7104 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 0.0887 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 -1.3766 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -1.2532 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 0.3220 3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 0.3222 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -1.3078 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -1.0334 3.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 0.4367 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 1.2596 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6876 -0.2905 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 -3.3691 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 3.2888 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 3.5913 -2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5986 1.2843 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 1.0272 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -0.3708 -3.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 -0.5713 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8254 0.3635 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9633 1.6112 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 4.3737 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0989 3.8129 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 0.7562 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 1.9456 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1912 0.2506 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 3.9419 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3054 3.3936 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 5.0786 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -4.4689 -3.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -5.3586 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -5.2326 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 24 2 0 0 0 0 6 29 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 43 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 20176406 > 1.2 > 1 208 113 134 78 201 12 135 75 180 79 106 112 169 25 125 150 182 195 18 122 77 186 119 174 26 108 107 90 13 148 74 94 198 129 16 153 95 149 27 196 89 99 197 190 68 126 111 65 59 207 137 41 103 19 124 29 161 50 178 177 63 139 170 158 49 109 179 193 154 40 187 163 202 168 57 175 184 61 87 128 114 91 51 173 10 7 210 165 133 100 30 53 33 121 81 117 162 140 116 176 71 35 205 212 86 123 82 132 204 138 43 185 85 83 118 211 142 96 206 58 44 88 160 105 37 9 70 147 141 14 39 67 159 166 181 73 101 152 213 164 189 34 157 42 172 143 183 145 115 97 5 2 155 17 31 92 66 192 11 136 102 209 156 84 93 24 76 48 131 52 130 15 127 194 203 23 56 120 104 98 110 69 171 60 188 199 167 22 45 28 151 144 3 80 146 191 200 21 4 6 55 72 54 20 46 62 8 47 64 32 38 36 > 34 1 -0.08 10 -0.66 11 0.27 12 0.27 13 0.3 14 0.3 15 0.45 16 0.5 17 -0.04 18 0.1 19 -0.15 2 -0.38 20 -0.09 21 -0.18 22 -0.05 23 -0.15 24 0.71 25 -0.01 26 0.18 27 0.3 28 0.3 29 0.81 3 -0.28 32 0.28 4 -0.43 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.81 8 -0.66 9 -0.49 > 12.2 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 1 18 20 21 22 rings 5 3 17 19 23 25 rings 6 7 8 11 12 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0133DE1600000001 > 90.9947 > 45.672 > 10305334 12 15942939072629704087 10794284 68 18194137411465051675 11049842 53 17914878869174921474 11720765 8 10663235784413781915 12788726 201 18195225923017269063 13828863 39 17968387774929114273 14187579 7 18122908900312509948 14395042 70 17411369541191191009 14790565 3 18187091645689970800 14840074 17 18259987076251909013 15021287 119 17751335332543117434 15968369 153 17977674430404650352 16991981 162 18268995460616527284 19319366 153 18187642475149984136 20693207 138 17059211630412150514 20771845 171 17983287128891756421 21033650 10 18340487893631380418 21458453 9 14563967808833418224 21756936 100 18187373168279814032 21772528 278 17386587850475573180 22122407 14 16952228959597239933 27425 322 18260555489292779062 312425 83 18270696371673204868 3388396 114 17329718029269095484 3552219 110 17315085595551185387 3610482 184 18116732866363441572 38570 142 18187378588597210380 469060 322 14635714279592674474 57724786 102 17895193251893137688 6034566 193 17967531281056315685 633830 44 18113617872580963346 6700243 42 17771919500074491014 7288768 16 17530976803597633376 > 622.84 12.92 5.3 3.11 12.38 1.43 -0.08 -17.38 2.97 -4.38 2.29 0.42 2.71 -4.99 > 1283.079 > 363.1 > 2 5 10 $$$$