molecule index: 0 molname: TMO n_mols: 77 n_apm: 14 idx atom_names atom_types type_ids 0 N acm_NN1 0 1 C1 acm_CT3N1 1 2 H11 acm_HAN1 2 3 H12 acm_HAN1 2 4 H13 acm_HAN1 2 5 C2 acm_CT3N1 1 6 H21 acm_HAN1 2 7 H22 acm_HAN1 2 8 H23 acm_HAN1 2 9 C3 acm_CT3N1 1 10 H31 acm_HAN1 2 11 H32 acm_HAN1 2 12 H33 acm_HAN1 2 13 O acm_ON1 3 n_excls: 14 n_exclsa: 142 excls table: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 0 1 2 3 4 5 6 7 8 9 10 11 12 13 0 1 2 3 4 5 9 13 0 1 2 3 4 5 9 13 0 1 2 3 4 5 9 13 0 1 2 3 4 5 6 7 8 9 10 11 12 13 0 1 5 6 7 8 9 13 0 1 5 6 7 8 9 13 0 1 5 6 7 8 9 13 0 1 2 3 4 5 6 7 8 9 10 11 12 13 0 1 5 9 10 11 12 13 0 1 5 9 10 11 12 13 0 1 5 9 10 11 12 13 0 1 2 3 4 5 6 7 8 9 10 11 12 13 n_pdihs: 27 idx type at_i at_j at_k at_l 0 40 5 0 1 2 1 40 5 0 1 3 2 40 5 0 1 4 3 40 9 0 1 2 4 40 9 0 1 3 5 40 9 0 1 4 6 40 13 0 1 2 7 40 13 0 1 3 8 40 13 0 1 4 9 40 1 0 5 6 10 40 1 0 5 7 11 40 1 0 5 8 12 40 9 0 5 6 13 40 9 0 5 7 14 40 9 0 5 8 15 40 13 0 5 6 16 40 13 0 5 7 17 40 13 0 5 8 18 40 1 0 9 10 19 40 1 0 9 11 20 40 1 0 9 12 21 40 5 0 9 10 22 40 5 0 9 11 23 40 5 0 9 12 24 40 13 0 9 10 25 40 13 0 9 11 26 40 13 0 9 12 ~~~~~~~~~~~~~~~~~~~~~~~~~~~ molecule index: 1 molname: SOL n_mols: 1760 n_apm: 3 idx atom_names atom_types type_ids 0 OW opls_116 4 1 HW1 opls_117 5 2 HW2 opls_117 5 n_excls: 3 n_exclsa: 9 excls table: 0 1 2 0 1 2 0 1 2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~