118004 -OEChem-03282422233D 30 31 0 1 0 0 0 0 0999 V2000 2.3441 1.2189 -0.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 0.3836 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5213 -1.1056 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -1.4822 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 -0.5497 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 0.9144 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 0.7604 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 0.3523 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -0.9054 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 1.2383 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 -1.2837 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 0.8598 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 -0.4012 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 0.5848 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -1.3471 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -1.7344 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -2.5207 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -1.4158 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 -0.7603 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 -0.7432 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 1.1578 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 1.5508 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 0.3292 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.8477 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 2.2032 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 -1.5985 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 2.2220 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 -2.2646 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 1.5468 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 -0.6957 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 118004 > 0.6 > 1 7 12 8 15 10 6 9 13 14 16 3 4 11 5 2 > 16 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 2 0.27 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 6 0.27 7 0.14 8 -0.14 9 -0.15 > 3.2 > 4 1 1 cation 1 1 donor 6 1 2 3 4 5 6 rings 6 8 9 10 11 12 13 rings > 13 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001CCF400000001 > 15.4195 > 20.297 > 10799339 124 18412546470404520113 11132069 177 18411692197293667802 12251169 10 18413108346589678511 12382932 28 18272933782518181819 12932764 1 18260829259145191548 13296908 3 17530959159650200972 13693222 15 18259982669377449392 13705890 14 14057000495199317946 13764800 53 16558762195515982523 14144814 61 18413670201315889773 14445660 50 18343024384619168129 15375462 189 18188206499135574402 15501101 241 18187362138661574332 15775835 57 18202285822400586435 19050596 39 18412262848028512000 19422 9 18411703200889188302 200 152 18270386278986567823 20279233 1 16732978738989628051 20281407 28 17603585201189178462 20281475 54 18186522081602477302 20361792 2 16805326591191203815 20442098 301 18342171159311823494 20528008 55 18342450448397781941 20645464 45 16630811006361575183 20645477 70 18188474801068078871 20671657 53 14634588268063700254 20711985 344 16082194208878529797 20871999 31 7997675456135422105 21501925 9 18334010609653322397 22445834 79 18409448063922960779 22485316 2 17822006488955878723 2255824 54 18187090589501828308 231179 274 13901906678977341978 23463225 33 18409730655474909596 25 1 11959739278075190268 26918003 58 18113615711848117691 3248919 1 17917988347838784277 42 15 18409451370926251595 57812782 119 13767924632843827002 581208 293 18113616815675766000 81228 2 16371554870051383277 > 262.55 7.31 1.51 0.93 1.25 0.15 0.03 0.7 -2.04 0.15 -0.04 -0.22 -0.05 -0.5 > 541.132 > 148.4 > 2 5 10 $$$$