bmst000281 Theoretical Data      Entry STAR file: bmst000281.str      Generated Data for: Phenol_3446

Natural Isotopic formula weight: 94.1112400000

Phenol_3446_opt.pdb

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C2158.875
2C3116.248
3C4113.863
4C5130.904
5C6129.901
6C7120.054
7H84.421
8H98.127
9H107.449
10H118.524
11H128.398
12H138.114