>> Ligand 1cbx_kpl_h loaded from file '~/molecules/carboxyptd-a/1cbx_kpl_h.mol2'.
>> Automatic assignment of formal charges
atom | formal charge | matched subgraph
----------------------------------------------------------
O1|12 | -0.500 | COO-
O2|13 | -0.500 | COO-
O3|14 | -0.500 | COO-
O4|15 | -0.500 | COO-
>> Number of ringsystems found: 1.
>> Ring 1: conformation taken from given structure. (rigid rings)
>> Identification of interaction fingerprints
atom | matched subgraph |prio| fingerprint
---------------------------------------------------------------------------------
12 O1 |Akzeptor_COO | 2 | - 2.0 - - -
13 O2 |Akzeptor_COO | 2 | - 2.0 - - -
14 O3 |Akzeptor_COO | 2 | - 2.0 - - -
15 O4 |Akzeptor_COO | 2 | - 2.0 - - -
7 CD1 |aro_ring6_H | 1 | - - - 1.0 -
8 CD2 |aro_ring6_H | 1 | - - - 1.0 -
9 CE1 |aro_ring6_H | 1 | - - - 1.0 -
10 CE2 |aro_ring6_H | 1 | - - - 1.0 -
11 CZ |aro_ring6_H | 1 | - - - 1.0 -
6 CG |Phenyl_center | 1 | - - 2.0 - -
7 CD1 |C_aromatisch_h | 1*| - - - - 1.0
8 CD2 |C_aromatisch_h | 1*| - - - - 1.0
9 CE1 |C_aromatisch_h | 1*| - - - - 1.0
10 CE2 |C_aromatisch_h | 1*| - - - - 1.0
11 CZ |C_aromatisch_h | 1*| - - - - 1.0
6 CG |C_aromatisch | 1*| - - - - 1.0
3 CA |C_aliphatisch_h1 | 1 | - - - - 1.0
2 C2 |C_aliphatisch_h2 | 1 | - - - - 1.0
5 CB |C_aliphatisch_h2 | 1 | - - - - 1.0
---------------------------------------------------------------------------------
Total IAF : 0.0 8.0 2.0 5.0 9.0
# Atoms with no IAF : 12
# Atoms with multiple IAF: 6
Process time used: 0.19 s.
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