70235648 -OEChem-05042416523D 45 48 0 0 0 0 0 0 0999 V2000 -2.9890 2.3476 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5231 -1.6695 -0.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 0.0781 0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 0.7973 -0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 -1.0214 -0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 -2.1987 0.8984 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 -1.6481 2.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 1.6351 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 0.9880 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9503 -0.4540 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 1.5240 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 0.9187 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 0.2032 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9531 0.5342 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 2.9569 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3100 -0.5301 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 2.8458 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 -2.5200 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 1.2394 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 3.5623 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 -0.6286 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -1.9312 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7157 -1.8376 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 -1.4924 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -0.4802 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1212 -1.1900 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4768 -2.0287 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 0.4547 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 1.7634 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 -0.1121 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2448 1.5075 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 3.5271 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -0.0974 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 0.2626 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -0.1592 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 3.3805 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4717 -3.5319 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 4.5915 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -2.9304 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7185 -2.2397 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 0.1732 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7509 -1.0909 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3956 -2.6046 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 -0.8436 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 -2.2984 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 13 1 0 0 0 0 5 22 2 0 0 0 0 6 24 1 0 0 0 0 6 27 2 0 0 0 0 7 24 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 23 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 70235648 > 0.8 > 2 125 103 201 145 84 54 66 159 33 140 169 76 195 183 20 47 93 127 65 117 158 190 204 214 134 193 188 83 206 109 29 56 205 211 171 120 28 139 170 99 113 100 115 90 207 8 133 124 199 69 210 191 122 179 157 105 197 203 106 138 107 26 98 18 42 198 16 161 168 150 68 104 154 194 101 137 184 152 17 148 80 213 172 61 216 196 21 163 111 14 126 108 70 176 215 51 72 94 55 180 166 114 88 202 62 78 118 143 46 123 146 75 182 91 25 110 77 97 45 32 185 121 50 38 186 30 141 167 129 131 34 112 200 44 60 147 74 162 130 86 37 79 155 63 67 81 209 212 13 19 92 9 82 144 73 57 208 58 156 173 102 187 15 6 175 192 165 48 24 31 174 7 119 23 53 40 39 4 151 85 71 132 136 49 10 52 27 178 181 43 116 177 153 35 22 96 135 164 189 41 87 95 128 160 36 11 59 5 12 149 89 142 1 3 64 > 43 1 -0.57 10 -0.2 11 0.12 12 -0.15 13 0.19 14 -0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.3 19 0.62 2 0.29 20 -0.15 21 0.1 22 0.4 23 -0.15 24 0.41 25 -0.15 26 -0.15 27 0.16 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.06 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.62 6 -0.62 7 -0.9 8 -0.14 9 0.51 > 6 > 12 1 1 acceptor 1 3 cation 1 3 donor 1 4 donor 1 6 acceptor 1 7 cation 1 7 donor 3 2 5 22 cation 5 2 10 16 18 23 rings 6 2 5 10 13 14 22 rings 6 6 21 24 25 26 27 rings 6 8 11 12 15 17 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042FB60000000002 > 90.3931 > 61.01 > 10 15 12319736977274107943 10100884 174 18261389998062030962 10280341 67 15122133642219950475 10299344 5 18333736805514849126 10411042 1 18412547608687690388 10622 236 17461142272232646498 10753850 27 18334856117210800480 10939801 23 18200592622624779052 11227150 75 14854664188124224482 11456790 92 17916883400011481579 117089 54 18126011460449918566 11963148 33 18338513024524938558 12144603 126 18335998488407511188 12166972 35 18113339725655235732 12592606 108 18411980291374618711 13248334 5 18122908895912593132 13533116 47 18337389460478352921 13540713 4 18338215120955656484 13540713 5 18268451112415482544 1361 4 18193839473319591023 13673619 4 18186800287908687669 13690498 29 18113894936230667781 13782708 43 18187924019310342821 14068700 675 18341897385090324529 14347332 77 18334292054940321661 14420673 8 18410578414144039215 14931854 50 17748826280988533810 15001296 14 18116423924401037626 15152005 304 18339938034286038622 15183329 4 18040154019654783282 15510800 12 18059862722843544036 15728490 51 18412822509028696300 15803439 3 14706931747931177176 16120349 21 18343027662328301953 16126227 98 8574712408371519613 16992752 21 18341624685734164956 17134984 74 17167864179905238530 18393751 57 12247683777320429493 1979834 28 17060068046547634268 19841028 212 18339079410467273939 20028762 73 18341896277527046510 20982279 24 17896333570681245435 21033648 29 13398090682118439809 21130935 74 18127693945199284731 21267235 1 18412270536057083405 21585483 132 18267286802900786207 23522609 53 18047789007124430548 23559900 14 18267864068164249577 23569943 247 18333448729986158899 24983565 74 18051970617886864875 249999 5 18128250293598990632 2748736 6 9511458905544022194 3004659 81 18260830422917954292 3383291 50 18411981381864282403 3627633 1 18268150868574132624 397830 11 17845923096523300240 406291 66 18411698794316604831 4073 2 17902795494030368937 4107672 100 17459181907393273885 439807 62 18260269655061023047 465052 167 18272092712358733956 474113 269 18201427113454051871 5104073 3 17917719041053686457 5372103 7 14707789436685273990 543368 44 8574715693994938667 559249 180 18412546497034264189 5718773 13 18411418414381831671 59682541 52 16443069409062214294 6058803 2 17913779589955232501 6138700 20 18410014347446353951 636775 8 18270691866453218406 6438161 24 18334853943682925179 6697151 62 18198317681258946789 6712543 237 15985105219217159095 7970288 3 18410570652800681066 96874 4 18334572421868210978 9896288 288 17843972437740232449 > 519.89 23.59 3.51 1.03 1.98 2.01 -0.23 -25.19 0.17 -0.96 -0.4 -1.72 -0.42 -1.55 > 1149.733 > 276.2 > 2 5 10 $$$$