7408563 -OEChem-12282218213D 43 43 0 1 0 0 0 0 0999 V2000 -1.3341 1.2456 -1.8882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 -2.1881 1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -3.4051 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 0.0013 -0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 3.2943 0.1866 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1586 0.3582 -0.2905 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 0.1333 0.7095 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6474 -1.3722 1.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6276 0.7027 -0.6791 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8354 0.6398 1.5898 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 -0.9967 -0.9308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6005 -0.6176 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 1.9707 0.3714 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5166 -0.4422 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 2.0539 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 1.0587 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -0.0249 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 -2.3271 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 0.7152 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 -0.3684 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 -0.9026 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 0.4712 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -1.1082 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 0.3160 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.3903 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 1.6224 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 0.3159 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 -1.3772 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 -0.0668 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 2.4348 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 2.7573 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 0.9212 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -0.7944 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 3.9468 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 3.2510 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 0.9212 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -0.4822 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3642 -1.4176 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 -3.0463 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6073 0.9641 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1509 0.6241 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8064 0.9031 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5101 0.5037 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 1 0 0 0 0 2 39 1 0 0 0 0 3 18 2 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 22 2 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 22 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 22 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 7408563 > 1 > 1 119 140 209 102 14 178 109 33 151 110 173 211 198 91 27 120 160 38 136 153 31 121 46 19 76 111 200 166 55 207 64 191 113 118 116 217 32 161 216 20 74 186 123 25 3 80 162 128 213 189 40 137 155 30 125 103 158 132 79 212 179 154 174 201 195 77 90 18 73 141 15 176 21 83 52 215 16 192 96 78 126 134 147 24 165 53 12 172 188 94 49 203 92 106 142 157 68 208 204 171 57 115 130 51 63 13 167 6 69 107 197 10 168 42 85 122 100 43 184 61 75 196 23 59 67 170 95 146 86 36 187 150 149 210 185 65 35 7 98 50 112 29 114 138 164 175 105 206 139 56 205 182 2 145 101 44 37 131 41 47 148 156 169 144 181 54 97 129 135 152 22 60 87 82 88 108 89 9 194 45 124 62 159 5 193 26 202 72 81 34 17 127 214 8 84 104 143 99 117 163 11 93 58 39 48 4 183 177 28 180 66 133 190 70 199 71 > 31 1 -0.57 10 -0.85 11 0.36 13 0.33 15 0.18 16 0.57 17 0.25 18 0.66 19 -0.33 2 -0.65 20 0.08 21 0.04 22 0.55 29 0.37 3 -0.57 34 0.36 35 0.36 36 0.27 37 0.15 38 0.15 39 0.5 4 -0.73 40 0.4 41 0.4 42 0.4 43 0.4 5 -0.99 6 0.03 7 -0.7 8 -0.57 9 -0.85 > 10 > 13 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 9 donor 3 2 3 18 anion 3 6 8 21 cation 4 7 9 10 22 cation 5 6 8 19 20 21 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 00710BB300000001 > 32.4474 > 66.087 > 10 15 18339917212911237544 10074138 170 18195230334091334674 10613725 11 11887955449927491060 12596602 18 17749105591544236056 12838862 33 18410282615630426135 12839892 36 18260828172260457442 12930653 34 18267870471438079685 14081887 123 18267590109279735881 14251752 14 10879999042852130404 14787075 74 18131070458849579041 15052358 14 8935006945022855491 15183329 4 10159702382621202600 16760501 71 18270959180543419720 17834072 8 8358259224627034713 17980427 23 17749402446403234029 20567600 254 18341607092935553980 20645477 56 18343580755331369582 22079108 93 18272085011497871308 22224240 67 18272088314270004899 23198884 109 14836404739743957908 23402539 116 18409727395689989391 23559900 14 18123194493914210199 23622692 88 18113621214065227406 2916195 48 18060696183060045064 34934 24 18339362943002097557 392239 28 18413114973940786793 474229 33 18411140242324863391 5104073 3 18267311923810118083 5486654 2 18411704291942782983 59682541 35 18272373122241486571 59755656 520 17989203759436902550 9996256 80 18131350791634151126 > 400.27 14.02 2.69 1.21 19.16 0.42 0.08 -3.15 -4.78 -1.78 0.05 0.48 0.01 0.84 > 806.807 > 232.4 > 2 5 10 $$$$