-----------------------------------------------------------
1 44.35
2 33.19 N 3-...C 4, ( C 4- O 5), ( N 3), O 5
3 12.03 ( N 3- C 4), C 4- O 5, N 3, ( O 5)...4 8.83 C 4- O 5, ( C 4- H 6), ( O 5), H 6
5 0.71 ( H 1- N 3), N 3- C...0.39 ( H 2- N 3), N 3- C 4, ( C 4- H 6), H 2
others 0.00
---------------------------...而对角元则为该原子所带的孤电子对数。