42626433 -OEChem-10181903493D 64 67 0 1 0 0 0 0 0999 V2000 -4.7850 -0.1954 0.0659 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.3515 -2.7143 -0.4414 P 0 0 2 0 0 0 0 0 0 0 0 0 4.0886 -0.4314 -2.3581 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 3.3176 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 -2.0928 -1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 3.3138 -2.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 1.6179 -2.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 1.3149 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -3.1042 2.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -1.6072 -2.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -3.2945 0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -2.9246 -0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -1.1153 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8967 -0.2592 1.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 -3.2876 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0321 -0.6129 -0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 0.8029 -2.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 -0.9371 -3.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -3.2860 -1.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -0.1183 -1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 2.3889 0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 1.9708 0.9482 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 1.5191 2.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 0.6271 3.8407 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 0.6459 3.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 2.2559 -1.8848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6507 1.7740 -1.5971 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4768 2.8446 -0.5435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1254 2.8662 -0.6711 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5032 -2.2015 1.1862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5223 -2.7252 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7548 -2.0216 0.3545 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1283 1.8239 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -1.4334 -0.9155 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9259 -2.4070 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 1.7980 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 2.4706 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 1.5468 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 0.9377 3.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 0.9326 3.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 1.4688 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 0.8102 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1477 3.7013 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 3.7203 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -1.2423 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -3.8083 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -1.3953 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 2.2931 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 1.0113 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -0.3718 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.3236 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -2.8579 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 3.6072 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 0.9801 -3.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 2.9062 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -2.7582 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 -3.7580 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 0.6686 3.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 -1.0515 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 -2.8755 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.8737 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 0.2009 4.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 1.6668 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 -0.4333 -4.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 16 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 19 2 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 20 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 26 1 0 0 0 0 6 53 1 0 0 0 0 7 27 1 0 0 0 0 7 54 1 0 0 0 0 8 33 1 0 0 0 0 9 30 1 0 0 0 0 9 56 1 0 0 0 0 10 34 1 0 0 0 0 11 32 1 0 0 0 0 11 57 1 0 0 0 0 12 35 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 21 29 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 37 2 0 0 0 0 22 38 1 0 0 0 0 23 36 2 0 0 0 0 23 40 1 0 0 0 0 24 39 1 0 0 0 0 24 40 2 0 0 0 0 25 39 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 33 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 45 1 0 0 0 0 31 35 1 0 0 0 0 31 46 1 0 0 0 0 32 34 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 35 51 1 0 0 0 0 35 52 1 0 0 0 0 36 38 1 0 0 0 0 37 55 1 0 0 0 0 38 39 2 0 0 0 0 40 58 1 0 0 0 0 M END > 42626433 > 1.6 > 1 176 185 25 151 221 153 162 61 2 139 12 57 198 3 112 133 117 143 202 207 23 189 6 182 160 130 206 46 16 87 170 64 105 99 9 219 215 49 179 156 163 205 119 103 82 34 131 183 7 186 50 121 218 210 86 10 214 208 227 79 54 124 91 220 37 11 77 27 212 175 5 39 193 184 203 226 32 67 165 148 18 104 195 84 47 126 85 157 167 28 187 111 106 41 223 199 180 161 89 201 146 100 158 216 217 20 66 211 36 102 81 191 13 45 140 116 48 188 200 101 70 149 90 134 137 94 107 56 141 31 96 169 38 135 145 98 83 129 14 194 150 53 125 19 177 138 225 40 166 213 196 120 29 110 114 174 192 42 51 88 68 43 109 128 26 4 93 69 159 197 181 73 168 55 122 71 92 80 78 222 172 127 52 58 204 173 76 59 147 171 113 17 123 72 224 74 33 63 132 8 97 178 115 22 136 154 118 21 155 108 152 62 15 228 144 164 35 60 190 75 44 95 209 142 24 30 65 > 52 1 1.51 10 -0.55 11 -0.68 12 -0.55 13 -0.54 14 -0.77 15 -0.77 16 -0.7 17 -0.77 18 -0.77 19 -0.7 2 1.51 20 -0.7 21 0.05 22 -0.57 23 -0.57 24 -0.62 25 -0.9 26 0.28 27 0.28 28 0.28 29 0.54 3 1.51 30 0.28 31 0.28 32 0.28 33 0.28 34 0.56 35 0.28 36 0.11 37 0.04 38 0.23 39 0.41 4 -0.56 40 0.47 5 -0.56 53 0.4 54 0.4 55 0.15 56 0.4 57 0.4 58 0.15 59 0.5 6 -0.68 60 0.5 61 0.4 62 0.4 63 0.5 64 0.5 7 -0.68 8 -0.55 9 -0.68 > 13 > 27 1 11 acceptor 1 11 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 25 cation 1 25 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 acceptor 1 9 donor 3 21 22 37 cation 3 21 23 36 cation 3 23 24 40 cation 4 3 17 18 20 anion 5 21 22 36 37 38 rings 5 4 26 27 28 29 rings 5 5 30 31 32 34 rings 6 23 24 36 38 39 40 rings > 40 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 028A6D8100000001 > 23.6697 > 137.731 > 10581848 31 17620480103921671622 11513181 2 17842840194293320727 12156800 1 18262221284216529448 12422481 6 18125973127280408434 13383668 90 16018294794220306274 13615921 28 17274832294316289329 14932702 115 18198067979953821836 15975801 100 17748819701388975532 17977149 70 18338241560710124116 20587220 17 16773503456835896145 20600515 1 17698435530069751696 20691752 17 18188484791293748171 20764821 26 18191842584120076363 23419403 2 17775003531411305440 238918 7 17772170162512688474 24941158 1 16630236004682610986 3052486 1 18188205519582116414 35225 105 16308173479634787443 469060 322 17393377334487017658 513532 50 17631723980208716323 57527452 28 17549598033662044571 > 710.05 8.79 4.81 3.72 6.03 1.48 1.03 3.77 -3.2 1.99 -0.68 -4.51 -1.42 1.64 > 1461.227 > 410.6 > 2 5 10 $$$$