#rdkit symbol shift mult coup 3 C 69.0588697788698 s NA 5 C 35.302113022113 s NA 6 C 27.5027027027027 s NA 7 C 151.563538083538 s NA 8 C 121.696805896806 s NA 9 C 74.0585749385749 s NA 15 C 43.6467813267813 s NA 12 C 77.5244226044226 s NA 11 C 77.412972972973 s NA 13 C 17.8914987714988 s NA 16 C 22.7572481572482 s NA 17 C 37.3155773955774 s NA 18 C 21.1218673218673 s NA 2 C 45.5629484029484 s NA 1 C 9.89051597051598 s NA