#rdkit symbol shift mult coup 1 C 52.2395085995086 s NA 3 C 169.279606879607 s NA 9 C 108.448845208845 s NA 8 C 158.62457002457 s NA 5 C 162.481081081081 s NA 4 C 88.3066339066339 s NA 17 C 33.4797051597052 s NA 12 C 76.1212776412776 s NA 10 C 61.0883538083538 s NA 13 C 43.3281572481572 s NA 14 C 69.5060442260442 s NA 15 C 21.2163144963145 s NA