58249505 -OEChem-04252403003D 59 62 0 0 0 0 0 0 0999 V2000 -1.3311 2.1216 1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 2.2661 0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -0.3793 0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 -2.3957 1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -2.3127 -0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -3.2572 -0.8318 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -4.2851 -0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4119 2.1077 -1.5016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 2.9060 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 -1.8488 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 0.6280 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 2.6996 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 -2.9612 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 1.9677 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2723 -0.5148 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 0.9685 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 2.0934 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 1.0194 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 2.3137 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 3.4055 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 1.8004 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 -0.1839 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 3.2127 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 1.6076 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -3.8575 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -1.2872 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 -0.0984 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8403 -1.2442 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 3.2163 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -2.5908 -1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 -4.6478 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 3.1727 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -2.3546 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 -3.2878 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 3.9346 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 2.8110 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -1.7192 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -2.1181 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 0.7520 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 0.3414 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 4.1073 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0054 1.2428 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 -0.1694 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 -3.9296 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 3.7649 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 0.8875 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8284 -0.0821 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 4.1085 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -2.8261 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -2.9455 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -1.5148 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -5.4725 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 4.0220 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -2.2557 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 -1.5841 3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -3.3180 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0222 -4.0784 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 -3.7300 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2026 -2.8397 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 31 2 0 0 0 0 8 18 2 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 25 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 29 1 0 0 0 0 18 27 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 31 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 29 32 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 58249505 > 1.2 > 8 124 237 225 95 177 224 131 118 127 215 222 154 104 20 179 167 72 190 181 235 74 137 85 106 236 9 212 90 143 121 241 100 147 53 203 129 105 240 68 210 166 141 35 157 233 230 231 229 122 92 214 189 25 84 193 13 123 221 10 140 172 245 146 101 77 163 64 36 98 99 31 185 44 144 133 217 139 213 182 63 97 187 117 54 86 165 61 169 115 239 209 120 138 126 47 244 234 82 48 186 75 195 26 247 148 70 76 168 156 160 78 113 180 80 199 96 27 153 37 3 94 158 22 152 134 50 114 205 128 91 125 39 66 62 18 201 15 211 227 188 103 41 87 57 145 220 162 173 191 192 67 151 111 243 38 219 59 32 202 112 216 109 7 116 246 198 119 149 5 130 28 110 207 200 170 175 19 45 93 88 58 51 184 155 171 14 238 136 159 164 208 11 89 150 29 194 218 52 174 16 232 206 21 83 4 226 17 142 196 102 71 242 183 132 34 33 46 65 178 108 23 30 228 1 56 135 69 2 204 223 73 161 43 197 176 12 24 81 40 49 6 107 55 42 79 60 > 43 1 -0.17 10 0.24 11 0.12 12 -0.14 13 -0.33 14 0.45 15 0.45 17 0.08 18 0.31 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 0.26 31 0.14 32 0.16 33 0.28 34 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 52 0.15 53 0.15 6 0.31 7 -0.71 8 -0.62 9 0.2 > 10 > 12 1 1 acceptor 1 11 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 6 7 13 25 31 rings 6 12 19 20 21 23 24 rings 6 16 18 22 26 27 28 rings 6 8 16 17 18 29 32 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 13 > 0378D12100000008 > 109.3368 > 60.939 > 10074138 170 16975862189327677008 10254770 206 17324067144723404970 11136131 41 18334006178387140946 1361 2 18268429225092356394 14068700 686 18336543940569586844 15320291 9 18267866069012724735 15320467 1 18266740362294813126 15815584 197 18122365715550587271 19301676 85 17832983850409270527 20764821 26 18193286191126725762 23559900 14 18267296535169441712 23572383 38 18266731390402913834 25222932 49 18129941299147066012 325973 47 18266181625867781042 373842 8 18337947905707400202 4073 2 18411139121555410900 4280585 95 17903065643378656978 437795 96 18191310587543037267 4394409 98 16814874496726822939 4403749 210 18192418887555102432 444735 86 18336535114215802647 445580 102 18342746208103371045 463206 1 17976267837457877736 5265222 85 18048606103662617020 5309563 4 18343306942228213680 86090 222 18058166322752890784 > 655.41 13.26 6.73 1.55 2.94 4.41 0.36 4.31 -2.69 -4.02 0.38 0.98 0.49 1.33 > 1423.351 > 357.6 > 2 5 10 $$$$