69031318 -OEChem-03292401393D 47 49 0 0 0 0 0 0 0999 V2000 -3.7082 -2.1112 -0.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 3.5828 -0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 0.5988 0.1054 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 2.2430 0.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 3.6657 -0.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 2.8181 -2.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 -4.8005 -2.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 1.6222 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 -0.6945 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -1.5628 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 2.8445 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 1.4203 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 2.4643 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 1.0870 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 3.8249 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 -2.3914 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 -1.5464 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 0.0497 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 3.1162 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 0.9756 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -1.0992 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 -3.2038 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -2.3584 1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 -0.1732 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 -3.1872 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 -1.2107 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 -2.2857 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -3.6883 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 -1.1953 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -0.5841 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 0.7627 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 0.4909 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 3.1027 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 4.7998 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -2.4122 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -0.9037 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 0.1723 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 1.7774 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 -3.8486 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.3453 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8448 -0.2603 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -3.8193 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4996 -2.1033 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 2.4290 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 2.9816 -2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 -1.6633 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -1.9999 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 28 3 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 22 25 2 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 69031318 > 1 > 4 36 50 181 184 14 91 196 170 152 99 126 116 168 59 155 70 179 40 134 192 187 135 163 120 130 189 92 82 221 31 216 72 145 195 220 112 180 224 108 131 26 162 77 67 222 127 214 94 48 191 217 203 93 215 194 175 64 199 198 207 63 9 174 96 165 136 42 103 102 141 172 173 97 88 104 69 47 23 185 98 84 60 115 117 169 107 223 53 85 8 161 219 76 78 140 133 13 218 110 113 149 37 51 142 166 188 101 28 118 138 171 114 52 21 29 35 54 143 148 132 164 17 128 34 16 111 147 55 61 182 24 81 18 200 202 15 49 144 19 6 100 211 193 177 39 87 5 27 190 158 205 105 125 75 38 157 1 25 167 151 20 11 150 122 186 80 212 201 86 79 2 95 30 178 89 160 32 44 3 46 159 123 153 73 43 208 90 183 176 33 204 156 210 45 154 139 71 121 74 57 65 129 124 197 66 146 12 209 206 109 7 106 56 137 62 119 225 83 213 68 10 58 22 41 > 43 1 -0.36 10 -0.14 11 0.09 12 -0.15 13 0.41 14 0.1 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.48 28 0.36 3 -0.87 31 0.4 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 5 -0.62 6 -0.8 7 -0.56 8 0.1 9 0.51 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 6 donor 1 7 acceptor 3 4 5 13 cation 6 10 16 17 22 23 25 rings 6 14 18 20 21 24 26 rings 6 5 8 11 12 13 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 041D559600000004 > 111.2649 > 55.821 > 10622 236 18200015387499991767 11014199 57 18198326532590750031 11135926 11 18263643042318407365 12107183 9 18193292793151077097 14117953 113 18197496221671238893 14674994 50 17984391106784360877 16110190 28 18342178821433181634 16628084 112 18267859657765911671 1813 80 18334858260415344618 19319366 153 17976273648601623693 21033648 29 17700390508508666994 21133410 221 16467249533236206554 21796203 349 18048070456451526962 229767 44 18201151045124300035 238918 7 17698999591861469198 474144 1 18267862972277533471 5080951 261 17538815042125843162 513202 73 17977667507081457762 57091435 65 18337964474989309284 > 539.58 10.73 6.44 1.86 1.2 0.96 -0.25 -9.12 5.29 3.29 -4.28 -0.17 -1.21 -3.97 > 1161.084 > 292.3 > 2 5 10 $$$$