#rdkit symbol shift mult coup 17 C 59.6796068796069 s NA 16 C 77.3300245700246 s NA 3 C 163.546339066339 s NA 5 C 76.1207862407862 s NA 14 C 159.876756756757 s NA 12 C 139.172678132678 s NA 7 C 130.720884520885 s NA 8 C 124.992628992629 s NA 9 C 125.195479115479 s NA 10 C 127.738771498771 s NA 11 C 115.368648648649 s NA 6 C 35.9898771498771 s NA 1 C 23.6158230958231 s NA