#rdkit symbol shift mult coup 3 C 16.4957248157248 s NA 2 C 151.84687960688 s NA 1 C 111.156855036855 s NA 4 C 51.8851105651106 s NA 10 C 199.499459459459 s NA 9 C 121.951056511057 s NA 8 C 178.910565110565 s NA 12 C 28.5158722358722 s NA 13 C 33.3491891891892 s NA 14 C 71.8539557739558 s NA 16 C 46.9441769041769 s NA 17 C 8.7980343980344 s NA 6 C 39.8559213759214 s NA 7 C 17.1953808353809 s NA 5 C 43.5344471744472 s NA