60158797 -OEChem-04252403503D 59 61 0 1 0 0 0 0 0999 V2000 -3.4056 1.5731 -0.9836 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 2.4769 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 0.9335 -1.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 0.4991 2.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 -0.0477 2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -1.8719 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -1.3394 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 0.3783 -0.3931 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2501 2.5892 -0.6971 N 0 0 1 0 0 0 0 0 0 0 0 0 2.8452 2.9058 0.9881 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 1.3854 -0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 2.0907 0.9963 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 0.6943 0.5861 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7593 2.1359 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 2.4426 -2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 3.3236 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -0.7334 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 3.4677 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 0.3341 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -2.0733 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 2.6963 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 1.7283 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -2.8137 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 -2.5763 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -4.0573 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 -3.8199 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 0.1877 4.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -4.5604 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 0.4016 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -1.0154 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -3.2631 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3626 -4.0725 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 0.0290 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 2.8307 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 2.1631 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 3.0754 -2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 1.7150 -2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 3.8571 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7502 4.0965 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -0.7302 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -0.5847 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 4.2246 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 4.0207 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 1.2753 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 -2.4365 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3275 -2.0104 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -4.6341 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 -4.2117 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 0.3598 4.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 -0.8639 4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 0.8409 4.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -5.5287 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 0.5356 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 0.5934 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 -3.4592 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -3.5381 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 -5.1434 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1886 -3.7955 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6966 -3.8731 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 19 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 30 2 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 29 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 60158797 > 1.2 > 1 121 201 31 28 98 110 117 140 106 111 154 172 8 196 155 147 177 34 27 101 114 167 50 51 164 107 138 68 11 137 104 16 71 136 9 180 194 163 21 152 178 189 120 200 84 78 32 113 100 109 182 18 197 15 73 44 22 116 139 174 192 45 90 204 179 165 131 161 33 158 142 66 183 176 118 19 40 203 123 67 186 112 132 173 53 148 195 170 48 97 108 23 58 145 175 37 69 64 202 41 134 96 10 86 181 61 60 62 49 151 94 124 169 57 159 199 133 46 59 47 191 85 77 102 30 190 70 149 126 88 130 17 99 103 127 13 39 157 24 168 38 125 156 75 105 119 72 115 141 187 7 52 35 74 5 146 135 87 14 171 81 6 198 91 128 93 56 82 162 79 153 92 95 54 185 129 193 42 150 89 83 144 2 12 65 160 36 63 122 26 25 166 184 76 80 43 143 55 3 188 20 29 4 > 37 1 1.33 10 -0.23 11 0.31 12 -0.42 13 0.42 14 0.27 15 0.11 16 0.27 17 0.5 18 0.45 19 0.66 2 -0.65 20 -0.14 21 0.05 22 -0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 0.32 3 -0.65 30 0.66 31 0.28 4 -0.43 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 6 -0.43 7 -0.57 8 -0.85 9 -0.81 > 11.2 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 acceptor 1 9 cation 5 10 11 12 21 22 rings 6 20 23 24 25 26 28 rings 7 1 8 9 13 14 15 16 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F34D00000001 > 61.8838 > 40.617 > 10254770 206 17829589683815960602 107951 10 17097783352548943733 10928967 22 18194709019856458750 11409948 41 17696171983912351863 12422481 6 18194981840521190027 14747282 305 18340495547638551067 15361156 5 17967823755956390268 17492 89 18340483469430580222 17627616 140 17326892872817179966 17909252 39 17759234494296047729 19930381 70 17688583871224447109 20775438 99 17908380892502718894 20775530 9 18200597041671496550 21344244 181 18264750118016341605 3383291 50 18121773933370307610 345986 75 17415576559924528915 404807 14 18410578383520651167 4394409 98 17394695438327669902 463206 1 18338797819404756444 469060 322 17974857468686947376 56633871 153 18340780259912346098 9981440 41 17614009490633426943 > 602.27 10.86 6.47 2.28 17.63 5.24 -3.04 10.47 3.24 0.03 1.83 -2.4 -0.97 1.3 > 1237.392 > 346.4 > 2 5 10 $$$$