@MOLECULE 1-butyl-3-(3-hydroxypropyl)-8-[(1r,3r,5s,7r)-tricyclo[3.3.1.0~3,7~]non-3-yl]-3,7-dihydro-1h-purine-2,6-dione 28 29 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.4276 -2.3500 2.0765 O.2 1 UNL1 -0.3420 2 O -4.7536 -3.5926 -0.1702 O.3 1 UNL1 -0.1287 3 O -3.8993 5.6953 0.6068 O.3 1 UNL1 -0.2581 4 N 0.3914 -1.5260 0.6710 N.2 1 UNL1 -0.3116 5 N 0.4773 0.8233 0.5778 N.2 1 UNL1 -0.3591 6 N -1.8839 1.2136 0.9358 N.pl3 1 UNL1 -0.4527 7 N -2.7848 -2.1495 -0.1844 N.am 1 UNL1 -0.0830 8 C 2.5785 -0.4831 0.2964 C.3 1 UNL1 0.0382 9 C 3.3147 -1.7223 0.2234 C.2 1 UNL1 -0.7621 10 C 4.8335 0.0375 -0.0258 C.2 1 UNL1 -0.6932 11 C 7.0801 1.2781 -0.3754 C.1 1 UNL1 -0.7975 12 C 3.5392 0.6883 0.1099 C.2 1 UNL1 0.3207 13 C 8.2050 1.8944 -0.5595 C.3 1 UNL1 0.5610 14 C 4.7399 -1.4296 0.0320 C.3 1 UNL1 0.2830 15 C 2.8971 -2.9881 0.2882 C.2 1 UNL1 0.6483 16 C 5.9767 0.6740 -0.2019 C.1 1 UNL1 0.6678 17 C 1.2502 -0.3709 0.5010 C.2 1 UNL1 0.1416 18 C -0.8198 -1.0710 0.8362 C.3 1 UNL1 0.0190 19 C -0.7748 0.4470 0.7746 C.2 1 UNL1 0.3598 20 C -2.0257 -1.8746 1.0577 C.2 1 UNL1 0.5922 21 C -3.9667 -2.7595 -0.0694 C.3 1 UNL1 0.5224 22 C -2.2087 2.3908 0.7931 C.3 1 UNL1 0.6318 23 C -2.6219 -1.3301 -1.2142 C.1 1 UNL1 -0.6217 24 C -2.7893 3.5245 0.7335 C.1 1 UNL1 -0.6876 25 C -2.4322 -0.5662 -2.1864 C.1 1 UNL1 0.5225 26 C -3.3743 4.6649 0.6624 C.1 1 UNL1 0.6577 27 C -2.2162 0.2296 -3.1888 C.1 1 UNL1 -0.7973 28 C -1.9940 1.0068 -4.1671 C.1 1 UNL1 0.3284 @BOND 1 28 27 3 2 27 25 1 3 25 23 3 4 23 7 1 5 13 11 1 6 11 16 3 7 16 10 1 8 7 21 1 9 7 20 am 10 2 21 1 11 10 14 1 12 10 12 2 13 14 9 1 14 12 8 1 15 9 15 2 16 9 8 1 17 8 17 1 18 17 5 1 19 17 4 2 20 5 19 2 21 3 26 1 22 26 24 3 23 4 18 1 24 24 22 1 25 19 18 1 26 19 6 1 27 22 6 1 28 18 20 1 29 20 1 2