>> Ligand 7cpa_kpl_h loaded from file '~/molecules/carboxyptd-a/7cpa_kpl_h.mol2'.
>> Automatic assignment of formal charges
atom | formal charge | matched subgraph
----------------------------------------------------------
OP31|34 | -0.500 | RRPO2
OP32|35 | -0.500 | RRPO2
O41|37 | -0.500 | COO-
O42|38 | -0.500 | COO-
>> Number of ringsystems found: 3.
>> Ring 1: conformation taken from given structure. (rigid rings)
>> Ring 2: conformation taken from given structure. (rigid rings)
>> Ring 3: conformation taken from given structure. (rigid rings)
>> Identification of interaction fingerprints
atom | matched subgraph |prio| fingerprint
---------------------------------------------------------------------------------
32 OA1 |Akzeptor_ROR | 3 | - 1.0 - - -
36 OP33 |Akzeptor_ROR | 3 | - 1.0 - - -
37 O41 |Akzeptor_COO | 2 | - 2.0 - - -
38 O42 |Akzeptor_COO | 2 | - 2.0 - - -
34 OP31 |Akzeptor_PO | 1 | - 1.0 - - -
35 OP32 |Akzeptor_PO | 1 | - 1.0 - - -
31 O1 |Akzeptor_CO | 1 | - 1.0 - - -
33 O2 |Akzeptor_CO | 1 | - 1.0 - - -
20 CG31 |C_aliphatisch_h3 | 1 | - - - 1.0 1.0
21 CG32 |C_aliphatisch_h3 | 1 | - - - 1.0 1.0
73 **** |Donator_ungeladen | 1 | 1.0 - - - -
74 **** |Donator_ungeladen | 1 | 1.0 - - - -
1 C1 |Amid_center | 1 | - - - 2.0 -
9 C2 |Amid_center | 1 | - - - 2.0 -
4 CD11 |aro_ring6_H | 1 | - - - 1.0 -
5 CD12 |aro_ring6_H | 1 | - - - 1.0 -
6 CE11 |aro_ring6_H | 1 | - - - 1.0 -
7 CE12 |aro_ring6_H | 1 | - - - 1.0 -
8 CZ1 |aro_ring6_H | 1 | - - - 1.0 -
13 CD21 |aro_ring6_H | 1 | - - - 1.0 -
14 CD22 |aro_ring6_H | 1 | - - - 1.0 -
15 CE21 |aro_ring6_H | 1 | - - - 1.0 -
16 CE22 |aro_ring6_H | 1 | - - - 1.0 -
17 CZ2 |aro_ring6_H | 1 | - - - 1.0 -
26 CD41 |aro_ring6_H | 1 | - - - 1.0 -
27 CD42 |aro_ring6_H | 1 | - - - 1.0 -
28 CE41 |aro_ring6_H | 1 | - - - 1.0 -
29 CE42 |aro_ring6_H | 1 | - - - 1.0 -
30 CZ4 |aro_ring6_H | 1 | - - - 1.0 -
3 CG1 |Phenyl_center | 1 | - - 2.0 - -
12 CG2 |Phenyl_center | 1 | - - 2.0 - -
25 CG4 |Phenyl_center | 1 | - - 2.0 - -
4 CD11 |C_aromatisch_h | 1*| - - - - 1.0
5 CD12 |C_aromatisch_h | 1*| - - - - 1.0
6 CE11 |C_aromatisch_h | 1*| - - - - 1.0
7 CE12 |C_aromatisch_h | 1*| - - - - 1.0
8 CZ1 |C_aromatisch_h | 1*| - - - - 1.0
13 CD21 |C_aromatisch_h | 1*| - - - - 1.0
14 CD22 |C_aromatisch_h | 1*| - - - - 1.0
15 CE21 |C_aromatisch_h | 1*| - - - - 1.0
16 CE22 |C_aromatisch_h | 1*| - - - - 1.0
17 CZ2 |C_aromatisch_h | 1*| - - - - 1.0
26 CD41 |C_aromatisch_h | 1*| - - - - 1.0
27 CD42 |C_aromatisch_h | 1*| - - - - 1.0
28 CE41 |C_aromatisch_h | 1*| - - - - 1.0
29 CE42 |C_aromatisch_h | 1*| - - - - 1.0
30 CZ4 |C_aromatisch_h | 1*| - - - - 1.0
3 CG1 |C_aromatisch | 1*| - - - - 1.0
12 CG2 |C_aromatisch | 1*| - - - - 1.0
25 CG4 |C_aromatisch | 1*| - - - - 1.0
10 CA2 |C_aliphatisch_h1 | 1 | - - - - 1.0
18 CA3 |C_aliphatisch_h1 | 1 | - - - - 1.0
19 CB3 |C_aliphatisch_h1 | 1 | - - - - 1.0
23 CA4 |C_aliphatisch_h1 | 1 | - - - - 1.0
2 CB1 |C_aliphatisch_h2 | 1 | - - - - 1.0
11 CB2 |C_aliphatisch_h2 | 1 | - - - - 1.0
24 CB4 |C_aliphatisch_h2 | 1 | - - - - 1.0
---------------------------------------------------------------------------------
Total IAF : 2.0 10.0 6.0 21.0 27.0
# Atoms with no IAF : 35
# Atoms with multiple IAF: 18
Process time used: 0.65 s.
|
