69840441 -OEChem-04182423393D 90 96 0 1 0 0 0 0 0999 V2000 2.4911 1.8569 2.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -2.7345 0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -1.0320 1.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 2.7940 1.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 -3.7667 0.9024 N 0 0 2 0 0 0 0 0 0 0 0 0 3.4028 0.2560 1.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5695 0.8044 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 0.4503 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -1.8933 1.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5432 1.1440 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 0.8068 2.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -3.0989 2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -2.4933 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 2.6226 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 2.2935 2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 0.9112 2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 -1.5921 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -4.3150 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -0.6307 0.3524 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2977 4.1993 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.3731 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 -4.6671 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 4.5670 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7439 -0.4243 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -4.3504 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 3.7190 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0078 0.2737 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.0775 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 4.1110 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 -3.4477 -1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 -4.9594 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 1.0372 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 0.3293 -2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6672 3.3057 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 -3.1540 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3361 -4.6658 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7110 1.8569 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 -3.7631 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 1.1448 -3.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 1.8960 -3.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7323 2.0996 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7814 3.7670 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9117 1.3545 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9607 3.0222 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0259 1.8160 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 -1.4165 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 0.6217 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 1.0834 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 0.4577 3.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 0.3420 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 -3.0426 3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -3.1694 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.8370 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.6255 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 3.1904 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.9927 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 2.3935 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 2.8889 3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 -5.0928 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 -4.7381 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 -0.0350 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 0.5849 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 4.3809 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 4.8675 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -2.0557 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 -2.0018 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -5.7002 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 -4.6849 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 4.4739 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 5.6251 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 2.6541 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 3.8426 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8898 -0.3774 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 5.1795 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 3.9726 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -2.9692 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 -5.6629 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3804 1.2244 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -0.2503 -2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -2.4513 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 -5.1395 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6058 2.4421 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4645 -3.5340 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 1.1916 -4.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4711 2.5227 -4.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 1.7285 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7423 4.7043 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9619 0.4147 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8281 3.3811 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9440 1.2358 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 62 1 0 0 0 0 7 28 1 0 0 0 0 7 32 1 0 0 0 0 7 78 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 18 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 17 19 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 21 1 0 0 0 0 19 61 1 0 0 0 0 20 23 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 24 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 25 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 26 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 35 1 0 0 0 0 30 76 1 0 0 0 0 31 36 2 0 0 0 0 31 77 1 0 0 0 0 32 37 2 0 0 0 0 33 39 1 0 0 0 0 33 79 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 35 38 2 0 0 0 0 35 80 1 0 0 0 0 36 38 1 0 0 0 0 36 81 1 0 0 0 0 37 40 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 39 40 2 0 0 0 0 39 84 1 0 0 0 0 40 85 1 0 0 0 0 41 43 1 0 0 0 0 41 86 1 0 0 0 0 42 44 2 0 0 0 0 42 87 1 0 0 0 0 43 45 2 0 0 0 0 43 88 1 0 0 0 0 44 45 1 0 0 0 0 44 89 1 0 0 0 0 45 90 1 0 0 0 0 M END > 69840441 > 1.8 > 1 153 152 203 120 194 93 118 143 186 92 87 81 157 175 174 132 140 181 38 112 164 25 198 96 213 147 102 169 95 121 145 183 187 209 180 126 124 208 148 14 47 188 15 85 206 141 204 79 191 179 98 104 31 66 36 189 7 75 2 192 67 71 119 199 111 166 205 108 154 64 211 151 59 113 110 131 105 55 195 197 122 70 214 78 10 90 27 178 173 116 182 129 167 62 73 170 37 177 142 20 136 13 196 109 84 80 17 68 150 54 114 162 103 127 34 86 155 101 201 212 160 57 94 161 97 26 28 130 9 165 137 190 51 163 99 50 138 60 23 40 3 69 159 53 74 210 52 144 171 134 91 83 156 168 185 123 128 32 63 30 202 16 24 29 125 22 107 6 19 76 176 100 49 135 4 158 82 77 184 149 88 58 11 35 133 61 106 46 56 115 18 117 44 12 193 207 33 42 172 89 8 41 72 139 43 65 48 21 200 45 5 146 39 > 56 1 -0.57 13 0.27 14 0.27 15 0.27 16 0.57 17 0.57 18 0.27 19 0.36 2 -0.57 20 0.27 21 0.18 22 0.41 24 -0.18 25 -0.14 28 -0.3 29 0.14 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 -0.73 62 0.37 7 0.03 73 0.15 76 0.15 77 0.15 78 0.27 79 0.15 8 0.36 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.3 90 0.15 > 12.6 > 14 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 cation 1 7 donor 5 5 9 12 13 18 rings 5 7 24 27 28 32 rings 6 25 30 31 35 36 38 rings 6 27 32 33 37 39 40 rings 6 3 6 8 16 17 19 rings 6 34 41 42 43 44 45 rings 6 4 8 10 11 14 15 rings > 45 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 0429AE3900000001 > 126.5896 > 71.144 > 10951579 204 18338508754698678860 11410812 94 18338799022423120996 11621639 254 17971773299853072493 13165053 182 17606131820686161308 14556957 393 18118420651118964022 14664723 55 18187357710566695207 15264996 19 18409725158724022519 15264996 74 18263661687705109796 15781502 685 18262230127523335974 16992727 255 18408600357516586374 18365409 1 18409171008457100517 21133410 58 15817339150188392929 21772528 278 18339638933294872853 3103668 31 18339359772862864491 4066623 53 18123751113202076532 563151 40 18334570235792972279 5776283 40 18411694396786857273 9980921 221 18336546122396415495 > 889.44 21.06 8.23 3.05 7.34 5.78 0.71 -16.24 19.66 -19.18 0.28 4.16 -0.68 -3.6 > 1932.164 > 482.3 > 2 5 10 $$$$