56573965 -OEChem-04262411323D 52 56 0 0 0 0 0 0 0999 V2000 7.6800 -2.0619 -0.2860 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8881 -3.2680 -0.0966 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0344 -0.7609 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 -1.4415 -0.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -0.0926 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -1.0865 0.2544 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 0.2541 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 -1.5315 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2634 -1.6956 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 0.3382 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8796 -0.3564 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0934 0.6322 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 -0.9142 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2207 -0.0971 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6639 1.8780 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -0.5090 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7749 1.1502 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9970 2.1375 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -1.1929 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 -0.6543 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 -1.3597 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -1.5675 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 0.0407 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 1.3025 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 1.3602 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 2.4657 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -0.9091 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 2.6061 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 3.6974 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 3.7674 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 -2.1312 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3821 -2.5332 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -1.0247 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8164 -2.2244 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 -2.2998 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 1.2566 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 0.0938 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8395 -0.8630 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 2.6518 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -0.1036 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8147 1.3501 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4307 3.1068 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -0.3487 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -1.7975 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -2.0734 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -1.9918 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 0.7156 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 2.4567 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 2.6879 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 4.5980 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 4.7249 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7021 -2.2881 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 4 22 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 5 47 1 0 0 0 0 6 23 2 0 0 0 0 6 27 1 0 0 0 0 7 25 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 56573965 > 0.8 > 1 233 118 168 134 135 128 121 2 201 74 170 20 226 110 96 218 187 240 71 4 157 221 58 145 237 214 40 42 159 215 161 114 103 224 225 68 177 208 113 126 104 205 120 37 212 109 88 89 139 222 193 27 179 207 36 43 209 184 97 154 220 150 206 44 166 25 151 189 50 149 76 51 164 227 15 247 223 230 239 60 55 176 21 198 140 169 171 202 107 62 115 246 167 219 108 31 228 131 16 24 229 133 8 188 195 83 86 122 53 106 112 213 70 79 241 243 181 23 182 152 90 174 61 158 41 183 216 180 47 124 238 194 48 245 81 200 191 142 138 165 132 84 46 236 217 162 232 231 3 22 100 105 178 10 156 91 190 211 155 197 123 6 59 143 117 77 75 35 28 172 242 163 49 137 30 147 185 127 175 85 54 66 204 196 9 210 14 26 102 69 203 116 92 160 38 29 52 64 141 119 87 99 235 65 234 67 153 173 5 130 63 144 45 39 101 93 12 244 186 57 19 11 7 78 56 148 17 82 94 32 95 80 72 199 13 111 129 136 18 125 98 73 33 146 192 34 > 42 1 -0.34 10 0.51 11 -0.14 12 -0.14 13 0.41 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 0.51 22 0.16 23 0.41 25 0.31 26 -0.15 27 0.48 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 0.82 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 6 -0.62 7 -0.62 8 0.37 9 0.14 > 5.8 > 9 1 5 donor 3 3 4 13 cation 3 5 6 23 cation 3 6 7 27 cation 6 11 12 14 15 17 18 rings 6 24 25 26 28 29 30 rings 6 3 8 9 10 11 12 rings 6 4 13 16 19 20 22 rings 6 6 7 23 24 25 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 035F400D00000001 > 106.5049 > 45.876 > 10 15 13118286967007939099 10050765 1 18265052616610597794 10411042 1 18192991518834001970 10554248 39 18060419097064949958 10625338 86 16298099904224668501 10673678 19 18271811266982316991 11135609 127 18271800281158022672 11408170 253 18130512925578874113 11456790 92 18186515497491544368 11719270 70 17561362851024471166 11991303 11 17274819216336163119 12082328 90 18412822517529519007 12144600 37 18334863856995725515 12236239 1 18343300383391607771 125118 31 18409730677171720753 12522641 24 17604138234200647650 12664476 115 17894347770548666180 13167372 99 18412263938871272089 13914758 101 18412265004297546179 14117953 113 18131077000628168486 14347424 109 18409726270957151248 14933364 13 18335420179729497955 15064981 194 18044672020317728350 15131766 46 18125154098692883196 15183329 4 17703516570765030105 15198563 99 15051745149259822225 15276724 80 18335416863872918909 15320295 44 18127688446876820510 15347591 1 18338800142661050642 15419008 145 18188479169403500176 15439362 3 18264491870734443812 1577012 14 18342455984362680855 15840311 113 18333733524808720805 16994733 274 18335415803358582817 17686467 74 18040714819269128631 18335252 114 18410287004269637037 19301679 30 18048026369457278338 20157964 124 18410576219157041298 20721686 56 18260551143587819521 21033648 29 17096088112182902058 21298829 104 18337111292653223772 21315763 28 18411698790580345427 22122407 14 18409460193069133721 249057 25 17988653960171896049 255183 451 17984428439057543566 2838139 119 18408603643852337517 3004659 81 18060706096066142654 3103668 31 17972318413599007188 3633792 109 18412267242450046906 3711267 37 18200888275653349665 397830 11 17895768425244440491 4073 2 18114465681270442338 4098825 35 18410290298672745507 4144715 1 17969796365193421731 44555599 121 18413394224267051217 4625314 4 18409163308498623439 58902169 19 18272644666763166135 5911458 16 18413673522101654225 6328613 192 18412262857388885105 6698420 124 18113905940522040235 9831232 110 18130516249339936982 99344 41 18413386553350010670 999808 66 11167938105001141301 > 598.51 27.68 3.5 0.89 23.44 2.35 -0.08 7.71 2.21 -7.17 0.51 0.68 -0.13 -1.77 > 1326.271 > 319.2 > 2 5 10 $$$$