2297467 -OEChem-04252403573D 62 66 0 0 0 0 0 0 0999 V2000 2.8379 -1.9635 -1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 0.5941 -0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -2.1036 -1.5146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 3.7270 -0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 -1.4581 0.7001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 1.8549 0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -1.3424 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -1.4118 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 -1.6889 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -1.7960 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -1.7430 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -1.0243 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -1.4232 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 2.2923 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 2.9111 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 2.0952 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 -1.0699 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -1.1917 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 3.1509 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -1.9791 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 3.3429 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 2.5271 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4344 -1.3674 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 -1.7542 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 3.1315 2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 1.4336 -2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 -1.7035 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -1.7847 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 3.6110 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 2.5733 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5135 -0.5203 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 1.7542 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 -2.8347 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 -0.4648 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8541 -2.7795 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5553 -1.5944 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 -2.0238 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 -0.7460 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.8210 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -0.8903 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2937 -2.2792 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 3.8280 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 2.3784 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 -1.2107 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 0.9661 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3691 -1.1996 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 -1.8830 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 3.8350 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 3.5470 3.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 2.1855 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 0.5337 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 1.1190 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 2.1258 -2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 3.9177 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 4.4768 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 2.8042 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 2.3537 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 1.4928 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -3.7604 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4469 0.4485 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3761 -3.6591 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6238 -1.5520 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 28 2 0 0 0 0 4 30 2 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 5 44 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 10 20 2 0 0 0 0 11 13 2 0 0 0 0 11 37 1 0 0 0 0 12 17 2 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 22 2 0 0 0 0 16 26 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 33 2 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 31 34 2 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > 2297467 > 1 > 1 239 206 74 264 125 138 9 85 38 140 155 268 200 228 166 248 73 266 100 226 199 168 133 10 209 169 113 92 221 184 262 124 141 54 165 15 117 81 253 127 238 42 176 143 174 71 115 11 272 52 162 153 8 175 270 260 188 179 104 230 164 250 97 204 201 93 7 36 265 46 132 263 210 98 232 187 49 62 32 192 167 63 193 12 170 171 114 173 110 247 178 37 240 156 77 197 5 259 198 34 76 96 257 212 65 22 271 41 102 126 107 163 144 172 190 237 146 116 189 90 142 224 229 147 6 256 135 13 182 75 68 203 208 196 61 137 87 20 29 152 216 207 17 149 53 131 119 129 16 205 246 181 80 214 50 23 25 220 101 243 180 150 3 261 254 109 33 60 269 128 89 43 217 51 185 236 227 157 112 158 45 48 145 223 273 245 2 251 218 267 219 59 40 27 139 159 4 121 70 78 123 120 242 186 249 106 47 202 277 255 108 44 161 222 83 160 55 225 233 191 231 130 28 195 18 94 276 194 30 183 26 275 69 88 79 235 99 91 14 105 64 58 56 258 57 252 84 111 19 72 213 154 24 122 177 148 95 21 211 274 67 39 118 66 103 82 234 31 151 86 241 215 35 136 134 244 > 49 1 -0.28 10 0.14 11 -0.15 12 -0.15 13 0.12 14 0.12 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 0.09 28 0.54 29 0.14 3 -0.57 30 0.57 31 0.08 32 0.34 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 46 0.15 47 0.15 5 -0.55 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 9 0.14 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 14 15 16 19 21 22 rings 6 27 31 33 34 35 36 rings 6 7 9 11 12 13 17 rings 6 8 10 18 20 23 24 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00230E7B00000001 > 129.9395 > 56.025 > 10032420 55 17458898232739049097 10290309 65 17686339768308647831 10864689 126 17760927342844840932 1100329 8 18339083661957596841 11513181 2 18198619041485500862 12107698 1 18335420183935125783 12156800 1 16628588858838974424 12166972 35 17748548143217255942 12422481 6 17976784839867420256 14068700 675 18410014325164077626 14955137 171 18343301491809629371 15001296 14 18335138712968610797 15297060 5 17842557344721021969 15721738 202 18343867727565779432 15927050 60 17764872785870616934 15968369 153 18342731966308796108 17909252 39 18342749532666579138 17980427 26 17340389824350175876 18336668 15 18260270715591144565 18365409 1 17984708810153689073 20609170 92 18187631549043996397 20691752 17 17095518504724612769 20721686 56 18263362645779050891 20905425 154 18339081600652648917 21033648 29 17559940070414856987 21927370 108 18335700508451230690 340366 18 18201717413581480367 3411729 13 18118683455451020484 4144715 1 18263370359894333811 469060 322 17532096003402784950 5081480 168 18187915222816686711 513532 50 17630616832529969276 59755656 215 18191871347252482757 6823239 73 18339913853223224376 > 707.42 13.33 5.05 1.66 2.97 4.65 -0.21 -12.27 0.72 -0.71 -0.16 -1.04 0.39 0.62 > 1570.862 > 380.5 > 2 5 10 $$$$