45753751 -OEChem-03292403013D 45 47 0 1 0 0 0 0 0999 V2000 0.3594 0.6209 1.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 -0.6325 -0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -0.3826 0.2049 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -1.2778 -1.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 0.5478 0.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -0.0058 0.6197 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5031 1.3674 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -1.0780 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.0406 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 2.1473 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 1.8495 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.4734 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 -1.7860 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 3.4093 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 3.1115 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 0.2452 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 -0.1711 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -1.6084 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 3.8915 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 -2.7620 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.3062 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -2.0247 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 -2.2346 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 -2.9970 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 0.2858 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4955 1.3044 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 0.0710 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -0.8478 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 1.7832 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 1.2611 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 -1.5988 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.1339 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 4.0164 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 3.4859 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -2.2148 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 4.8738 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1701 -3.3388 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 -1.6910 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 -2.9128 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -2.3786 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6362 -3.7528 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 1.3627 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5034 1.0534 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 2.2974 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 1.3095 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 23 2 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 45753751 > 0.8 > 3 91 164 169 177 206 64 58 202 226 94 55 191 107 115 101 154 180 228 236 74 190 127 99 66 125 163 232 194 134 59 158 231 160 166 224 189 23 235 90 118 168 123 152 192 234 36 108 238 114 207 61 195 33 155 173 212 239 227 186 40 213 233 122 176 209 133 132 159 165 62 208 67 222 143 88 219 204 183 181 117 47 230 71 201 131 205 73 210 237 149 196 72 182 98 221 153 225 188 203 93 150 81 187 223 214 138 113 217 142 110 135 78 30 229 46 120 218 129 215 161 42 174 216 95 49 39 106 85 170 128 37 211 140 124 220 57 175 63 70 84 54 136 100 35 87 126 104 116 199 105 162 103 56 28 25 60 89 198 156 148 193 86 51 76 157 96 172 137 50 184 19 22 111 65 109 92 80 15 145 139 48 167 18 29 197 119 102 185 75 27 83 10 77 178 97 13 11 146 20 171 52 4 141 79 112 144 147 26 31 6 179 53 1 68 151 24 21 45 200 5 121 12 41 82 14 130 9 38 69 43 32 7 8 16 34 44 2 17 > 41 1 -0.57 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.57 26 0.06 28 0.37 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.37 5 -0.55 6 0.59 7 -0.14 8 0.17 9 0.54 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 12 16 17 18 21 22 rings 6 4 8 13 20 23 24 rings 6 7 10 11 14 15 19 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02BA259700000003 > 75.2813 > 40.597 > 10369192 42 17202773721279051388 11101153 10 18189621716661545916 11135926 11 16056884616139919046 11405975 8 18265614269478107874 11488393 25 17033054386326475451 12403259 415 18060412543678170040 12788726 201 18262222353932457195 13631057 29 18411978096029034915 13681431 1 17974560610028685585 13782708 43 18342177765736721030 14508225 48 18337100285400480829 14556957 393 18041002890213365757 14713325 29 18412265004260486425 15021287 119 14261352483526934362 15289351 153 17823711948932614932 15463212 79 17968940760679241145 15876981 60 18259708899567411012 16114785 44 18261121721254914033 17980427 23 17604161371648062572 1813 80 18197234726951266055 19427546 20 18407757036820343477 20101258 96 18336552706876685617 20771845 65 17841715407732482315 21236236 1 18409448081113217088 21304303 172 18341897429273782513 21709351 56 18412826876641405212 21927370 108 18042138686025505691 22393880 68 18267593412136395686 23081809 10 17894352160321675386 23557571 272 18412263904479995613 249057 25 17603868931962794692 283562 15 18334572452133468347 376196 1 16523554497724458653 44062 13 18267309720313033878 497634 4 17775575246817900275 5104073 3 18337952286531675538 5219985 13 17756142285410534405 531348 171 18337671897891760698 5969126 39 18339355366241989703 7399639 24 18127957809908131896 7808743 9 18189050906654176544 81228 2 18336250294361408441 > 508.39 15.23 4.04 1.31 30.36 2.61 -0.01 -1.78 -0.74 -8.78 -1.07 -0.85 0.04 1.16 > 1097.076 > 276 > 2 5 10 $$$$