diff --git a/modules/io/tests/testfiles/test_in.mae b/modules/io/tests/testfiles/test_in.mae
new file mode 100644
index 0000000000000000000000000000000000000000..5ec85f9ae2709202c55d2171a2ad3286c3bf130a
--- /dev/null
+++ b/modules/io/tests/testfiles/test_in.mae
@@ -0,0 +1,2149 @@
+{
+ s_m_m2io_version
+ :::
+ 2.0.0
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.1
+ -189.953887939453
+ 1
+ 0.0344047322869301
+ 11
+ 0
+ 1
+ mmod_csearch
+ 1
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ i_m_minimize_atom_index
+ :::
+ 1 2 0.298444 1.945910 -2.821289 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0 1
+ 2 2 0.291296 1.782334 -4.225485 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0 2
+ 3 2 -0.299908 0.641409 -4.792196 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0 3
+ 4 2 -0.879318 -0.302158 -3.930153 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0 4
+ 5 2 -0.838839 -0.074482 -2.546795 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0 5
+ 6 41 0.733220 2.537708 -4.863215 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0 6
+ 7 41 -1.353708 -1.193662 -4.315448 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0 7
+ 8 57 -1.545982 -1.232352 -1.483532 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0 8
+ 9 2 1.230564 3.258726 -0.808119 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0 9
+ 10 2 1.554525 2.296205 0.127582 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0 10
+ 11 2 1.753033 4.147399 1.437892 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0 11
+ 12 25 1.852079 2.817042 1.389199 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0 12
+ 13 49 1.288898 4.859284 -0.098060 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0 13
+ 14 2 0.891516 3.202901 -2.243170 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0 14
+ 15 15 1.090923 4.195878 -2.957147 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0 15
+ 16 3 -0.323195 0.442771 -6.293649 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0 16
+ 17 41 -0.366020 -0.616491 -6.548190 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0 17
+ 18 41 -1.194706 0.933901 -6.726603 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0 18
+ 19 41 0.570784 0.862253 -6.755689 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0 19
+ 20 3 2.011604 4.946493 2.668135 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0 20
+ 21 41 2.996371 4.710725 3.071317 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0 21
+ 22 41 1.975117 6.012327 2.442882 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0 22
+ 23 41 1.258842 4.725150 3.424520 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0 23
+ 24 25 -0.256386 1.015035 -2.002566 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0 24
+ 25 16 1.631289 0.944593 -0.042652 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0 25
+ 26 42 0.987321 0.725684 -0.720518 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0 26
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.2
+ -189.952606201172
+ 1
+ 0.0418152138590813
+ 6
+ 0.00128173828125
+ 2
+ mmod_csearch
+ 2
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 0.443727 1.890841 -2.845510 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 -0.071454 1.919895 -4.161628 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 -0.562317 0.740485 -4.745051 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -0.511632 -0.442313 -3.991600 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 0.015802 -0.399119 -2.692696 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 -0.081010 2.846735 -4.721497 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -0.869280 -1.378464 -4.396498 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 0.077092 -1.848665 -1.761940 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 1.220643 3.262742 -0.806637 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 0.636680 2.644949 0.281608 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 2.072014 4.025996 1.384214 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 1.125591 3.093136 1.511077 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 2.420078 4.429776 -0.288281 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 1.011769 3.157398 -2.263570 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 1.313214 4.111163 -2.995000 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 -1.118314 0.744290 -6.154004 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 -1.825171 -0.072932 -6.299493 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 -1.639283 1.678862 -6.363274 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 -0.312207 0.632021 -6.879102 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 2.758367 4.663562 2.542381 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 2.053861 5.275084 3.105808 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 3.170607 3.901299 3.203379 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 3.572777 5.300367 2.197026 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 0.472401 0.738510 -2.127216 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 -0.341944 1.694151 0.288704 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 -0.223854 1.185873 -0.517374 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.3
+ -186.836090087891
+ 1
+ 0.0473463460803032
+ 21
+ 3.1177978515625
+ 3
+ mmod_csearch
+ 3
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 -0.425793 1.853960 -2.401206 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 0.747056 1.565197 -3.136115 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 0.730860 0.523813 -4.078351 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -0.467544 -0.183586 -4.265742 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 -1.595871 0.174061 -3.510966 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 1.650406 2.139268 -2.976223 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -0.533008 -0.990913 -4.981379 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 -3.070053 -0.688531 -3.745467 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 0.747499 3.200282 -0.606635 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 1.650644 2.317976 -0.060846 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 2.572801 4.272719 0.644630 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 2.684533 2.940216 0.639179 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 1.158697 4.854330 -0.224311 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 -0.456372 2.973132 -1.408107 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 -1.456188 3.689998 -1.258329 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 1.971232 0.181008 -4.876999 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 1.958322 -0.862335 -5.193159 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 2.033185 0.807286 -5.767027 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 2.871722 0.339744 -4.283175 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 3.545252 5.174055 1.323217 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 3.547570 4.984392 2.396416 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 4.549164 5.006530 0.933439 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 3.277084 6.217054 1.155104 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 -1.579865 1.171163 -2.605431 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 1.609226 0.956222 -0.120720 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 2.371750 0.636660 0.349677 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.4
+ -186.815521240234
+ 1
+ 0.0335310250520706
+ 8
+ 3.13836669921875
+ 4
+ mmod_csearch
+ 4
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 0.765436 1.631022 -2.858208 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 -0.614523 1.822604 -2.617422 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 -1.544670 0.953721 -3.210825 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -1.060705 -0.073384 -4.037182 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 0.323233 -0.188242 -4.242815 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 -0.954314 2.629516 -1.981347 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -1.734711 -0.769441 -4.516160 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 0.918422 -1.442944 -5.264439 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 1.543216 3.051072 -0.911799 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 0.989559 2.442396 0.190502 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 1.432039 4.486692 1.081800 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 0.925834 3.270480 1.311372 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 2.034242 4.689659 -0.558074 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 1.785533 2.552641 -2.266867 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 2.802849 2.890624 -2.888820 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 -3.029075 1.122486 -2.961776 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 -3.618315 0.619984 -3.729188 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 -3.299860 0.701759 -1.993314 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 -3.303614 2.177571 -2.965404 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 1.487238 5.559904 2.113177 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 2.191283 5.288325 2.899477 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 1.810850 6.499660 1.665793 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 0.502901 5.707876 2.557097 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 1.215419 0.645811 -3.674683 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 0.544656 1.156680 0.283590 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 0.219159 1.041451 1.169947 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.5
+ -186.51448059082
+ 1
+ 0.0293420907109976
+ 15
+ 3.43940734863281
+ 5
+ mmod_csearch
+ 5
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 0.182516 2.027644 -2.871495 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 0.380164 1.686182 -4.227610 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 -0.236777 0.535382 -4.745401 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -1.037707 -0.232269 -3.884325 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 -1.198196 0.181068 -2.552043 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 1.005888 2.306715 -4.856805 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -1.530995 -1.128770 -4.232408 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 -2.188499 -0.754939 -1.495981 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 1.191667 3.271459 -0.914998 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 1.752743 2.293398 -0.127504 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 1.553676 3.947394 1.420305 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 1.947091 2.688987 1.196517 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 0.916151 4.741479 -0.013762 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 0.818851 3.268805 -2.330130 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 1.020534 4.266575 -3.035895 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 -0.038694 0.131225 -6.191634 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 -0.900338 -0.422993 -6.564603 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 0.096072 1.007357 -6.826373 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 0.843479 -0.501447 -6.290070 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 1.653141 4.613192 2.748989 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 1.189678 5.599136 2.714967 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 1.146369 4.017543 3.508089 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 2.698864 4.730178 3.032740 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 -0.612813 1.288673 -2.058294 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 2.153537 1.049124 -0.518319 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 2.480479 0.609292 0.259056 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.6
+ -186.510955810547
+ 1
+ 0.0454494766891003
+ 18
+ 3.44293212890625
+ 6
+ mmod_csearch
+ 6
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 0.554977 1.881312 -2.934618 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 -0.199984 1.911978 -4.127854 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 -0.684396 0.709183 -4.667890 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -0.384001 -0.487516 -3.997168 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 0.385664 -0.437585 -2.823838 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 -0.403382 2.856823 -4.616033 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -0.731586 -1.439754 -4.372167 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 0.761991 -1.906390 -2.003427 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 1.245251 3.250255 -0.923786 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 0.438453 2.806830 0.097990 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 2.117347 3.728609 1.323906 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 0.949063 3.079148 1.367827 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 2.668729 4.056818 -0.313611 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 1.091782 3.161453 -2.376431 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 1.407589 4.114465 -3.101922 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 -1.502004 0.703323 -5.942904 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 -2.185087 -0.146123 -5.965947 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 -2.096358 1.613263 -6.029082 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 -0.847059 0.639020 -6.811894 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 2.876039 4.136247 2.539174 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 3.618571 4.892767 2.285505 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 2.200451 4.550997 3.287207 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 3.388588 3.274635 2.966393 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 0.853061 0.715420 -2.308703 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 -0.774641 2.192926 -0.016349 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 -1.067056 1.996197 0.867082 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.7
+ -179.586654663086
+ 0
+ 11.5642328262329
+ 1
+ 10.3672332763672
+ 7
+ mmod_csearch
+ 7
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 -0.501074 1.649623 -2.219350 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 0.695806 1.555975 -2.972343 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 0.712871 0.790463 -4.151366 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -0.477479 0.164725 -4.557617 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 -1.629805 0.313812 -3.768718 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 1.596617 2.068291 -2.655131 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -0.512566 -0.425110 -5.465153 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 -3.089719 -0.467810 -4.250003 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 0.692442 2.961336 -0.420574 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 1.756658 2.298492 0.144035 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 2.554061 4.434865 0.204489 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 2.800280 3.151137 0.504968 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 0.981665 4.680272 -0.542961 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 -0.569685 2.447225 -0.943758 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 -1.631124 2.684315 -0.346872 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 1.965219 0.632264 -4.981755 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 1.835800 1.110862 -5.955288 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 2.834087 1.068711 -4.491485 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 2.170259 -0.427514 -5.147254 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 3.515429 5.545135 0.485256 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 4.534661 5.158390 0.516459 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 3.452578 6.313237 -0.287776 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 3.287545 6.005553 1.444841 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 -1.638606 1.031981 -2.631126 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 1.859540 0.953323 0.388405 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 2.741385 0.785540 0.716768 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.8
+ -177.446502685547
+ 1
+ 0.0390108413994312
+ 14
+ 12.5073852539062
+ 8
+ mmod_csearch
+ 8
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 -0.351380 1.883809 -2.378188 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 0.809806 1.506223 -3.091108 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 0.758510 0.393016 -3.947519 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -0.455516 -0.303655 -4.058286 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 -1.567818 0.138412 -3.324532 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 1.721011 2.086685 -3.010063 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -0.546642 -1.164928 -4.705018 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 -3.061079 -0.711348 -3.468056 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 0.836723 3.242118 -0.601442 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 1.771745 2.351568 -0.112074 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 2.535289 4.262452 0.866003 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 2.723150 2.948302 0.718501 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 1.141845 4.863292 -0.017745 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 -0.338250 3.068119 -1.466881 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 -1.288120 3.862137 -1.418520 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 1.976651 -0.037107 -4.738457 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 1.992557 0.460622 -5.708064 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 2.895824 0.215389 -4.209352 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 1.972288 -1.114258 -4.906909 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 3.415944 5.130000 1.697111 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 4.414188 5.177618 1.262384 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 3.011534 6.140772 1.750588 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 3.490827 4.732372 2.709130 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 -1.518010 1.206470 -2.504546 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 1.856357 1.001859 -0.319590 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 1.492016 0.807006 -1.177194 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.9
+ -177.424072265625
+ 0
+ 0.081668309867382
+ 12
+ 12.5298156738281
+ 9
+ mmod_csearch
+ 9
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 0.832070 1.584627 -2.750743 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 -0.553806 1.850629 -2.662395 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 -1.464010 0.954474 -3.248886 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -0.952588 -0.178123 -3.902349 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 0.437360 -0.368467 -3.955504 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 -0.913588 2.752430 -2.181595 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -1.611312 -0.895794 -4.370723 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 1.065492 -1.754394 -4.766256 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 1.529316 3.067376 -0.819578 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 0.734752 2.613830 0.214697 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 1.546636 4.512086 1.178425 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 0.759876 3.444453 1.337445 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 2.330391 4.563262 -0.392123 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 1.830482 2.520361 -2.149963 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 2.885047 2.808181 -2.733152 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 -2.956113 1.208405 -3.188426 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 -3.508807 0.270007 -3.137525 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 -3.218453 1.799627 -2.310765 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 -3.283253 1.750339 -4.075812 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 1.740999 5.553403 2.225818 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 2.593060 6.186192 1.977480 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 0.852351 6.179845 2.300372 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 1.925966 5.087497 3.193662 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 1.309312 0.491808 -3.394053 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 -0.025069 1.477545 0.273216 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 -0.312282 1.263214 -0.608694 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.10
+ -175.367752075195
+ 0
+ 1.88610029220581
+ 1
+ 14.5861358642578
+ 10
+ mmod_csearch
+ 10
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 -0.399684 1.306140 -2.115241 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 0.601349 1.611990 -3.068706 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 0.406459 1.254396 -4.413370 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -0.788262 0.603841 -4.761883 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 -1.734032 0.333705 -3.762150 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 1.516496 2.109656 -2.775632 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -0.986975 0.308211 -5.782819 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 -3.203487 -0.461824 -4.188094 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 0.828319 2.589130 -0.323566 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 2.048814 2.368307 0.261281 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 2.178233 4.616218 -0.044112 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 2.809842 3.527593 0.412933 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 0.582255 4.273344 -0.699875 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 -0.239476 1.658927 -0.665288 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 -0.978207 1.205666 0.219643 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 1.463071 1.551745 -5.458026 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 1.007406 1.910381 -6.381659 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 2.161001 2.313924 -5.109032 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 2.029668 0.648308 -5.685297 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 2.759526 5.985773 -0.006072 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 2.207816 6.604226 0.702064 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 3.806620 5.953697 0.297070 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 2.695681 6.442727 -0.993360 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 -1.544306 0.672080 -2.472743 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 2.550189 1.168890 0.674031 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 3.397262 1.346749 1.068713 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.11
+ -170.199645996094
+ 1
+ 0.0474016517400742
+ 6
+ 19.7542419433594
+ 11
+ mmod_csearch
+ 11
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 0.071694 1.051899 -2.232556 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 0.385295 1.896279 -3.321898 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 -0.369402 1.805612 -4.503024 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -1.405185 0.859105 -4.557679 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 -1.644822 0.043846 -3.440134 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 1.201127 2.603989 -3.248762 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -2.012521 0.747450 -5.444757 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 -2.911371 -1.123854 -3.509130 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 1.283824 2.408279 -0.444954 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 2.411385 2.758193 0.260672 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 1.377436 4.785208 0.201612 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 2.459193 4.111536 0.604062 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 0.210445 3.778539 -0.643144 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 0.867593 1.101627 -0.966067 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 1.192370 0.072014 -0.360081 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 -0.066991 2.698598 -5.688330 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 -0.963513 2.876958 -6.282562 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 0.315037 3.665556 -5.360120 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 0.682083 2.234574 -6.330000 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 1.178274 6.241206 0.445077 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 1.439687 6.493294 1.472761 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 1.805103 6.822710 -0.230655 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 0.136796 6.514395 0.275529 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 -0.922787 0.133317 -2.306188 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 3.444467 1.945858 0.637896 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 3.176445 1.045410 0.481342 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.12
+ -170.198547363281
+ 1
+ 0.0486599691212177
+ 7
+ 19.7553405761719
+ 12
+ mmod_csearch
+ 12
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 -0.159087 1.223987 -2.228355 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 0.520994 1.796266 -3.327407 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 0.615599 1.076114 -4.529570 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 0.010197 -0.189253 -4.594483 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 -0.663096 -0.682762 -3.465689 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 0.962821 2.781066 -3.245346 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 0.051269 -0.781748 -5.497527 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 -1.413036 -2.233037 -3.546884 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 0.846929 2.731981 -0.434328 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 0.879427 3.891829 0.304247 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 3.115811 3.495457 0.153832 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 2.171957 4.321705 0.614605 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 2.461728 2.109568 -0.706557 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 -0.300433 1.969011 -0.938063 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 -1.360001 1.967212 -0.297645 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 1.343783 1.654272 -5.725140 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 1.724088 0.863751 -6.372525 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 0.671641 2.281927 -6.310309 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 2.190548 2.262983 -5.407103 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 4.574327 3.722076 0.354028 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 4.810533 3.734897 1.417910 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 5.150384 2.927494 -0.120175 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 4.870728 4.674794 -0.084469 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 -0.750534 0.006834 -2.311553 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 -0.183832 4.632383 0.740828 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 -0.972869 4.119030 0.595611 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.13
+ -170.071914672852
+ 1
+ 0.035539023578167
+ 3
+ 19.8819732666016
+ 13
+ mmod_csearch
+ 13
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 0.227912 1.693951 -2.781976 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 0.322570 1.568399 -4.185273 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 0.014691 0.338593 -4.790274 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -0.384095 -0.725264 -3.964783 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 -0.467914 -0.519028 -2.578599 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 0.632395 2.414845 -4.785410 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -0.628478 -1.692773 -4.380033 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 -0.962472 -1.821677 -1.563451 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 1.087714 3.039095 -0.791256 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 0.845021 3.903717 0.250024 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 2.399473 2.568440 1.240948 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 1.583465 3.614844 1.400395 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 2.312434 1.861537 -0.365850 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 0.528782 3.016717 -2.147200 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 0.293126 4.085238 -2.725145 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 0.115206 0.164959 -6.291597 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 -0.554465 -0.621096 -6.641355 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 -0.152011 1.086960 -6.808475 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 1.133419 -0.102800 -6.573996 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 3.299400 2.058116 2.312656 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 2.739787 1.905634 3.235454 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 3.742485 1.107817 2.014909 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 4.101121 2.772044 2.500530 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 -0.176974 0.662157 -2.000225 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 -0.011101 4.969812 0.267481 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 -0.289374 5.133066 -0.628399 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+
+f_m_ct {
+ s_m_title
+ s_m_entry_name
+ r_mmod_Potential_Energy-OPLS-2005
+ b_mmod_Minimization_Converged-OPLS-2005
+ r_mmod_RMS_Derivative-OPLS-2005
+ i_mmod_Times_Found-OPLS-2005
+ r_mmod_Relative_Potential_Energy-OPLS-2005
+ i_mmod_Conformation-OPLS-2005
+ s_m_job_name
+ s_m_entry_id
+ :::
+ ""
+ mmod_csearch.14
+ -170.06770324707
+ 1
+ 0.0452518649399281
+ 9
+ 19.8861846923828
+ 14
+ mmod_csearch
+ 14
+ m_depend[7] {
+ # First column is dependency index #
+ i_m_depend_dependency
+ s_m_depend_property
+ :::
+ 1 20 r_mmod_Potential_Energy-OPLS-2005
+ 2 20 b_mmod_Minimization_Converged-OPLS-2005
+ 3 20 r_mmod_RMS_Derivative-OPLS-2005
+ 4 20 i_mmod_Times_Found-OPLS-2005
+ 5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
+ 6 20 i_mmod_Conformation-OPLS-2005
+ 7 30 s_m_job_name
+ :::
+ }
+ m_atom[26] {
+ # First column is atom index #
+ i_m_mmod_type
+ r_m_x_coord
+ r_m_y_coord
+ r_m_z_coord
+ i_m_residue_number
+ s_m_insertion_code
+ s_m_mmod_res
+ s_m_chain_name
+ i_m_color
+ r_m_charge1
+ r_m_charge2
+ s_m_pdb_residue_name
+ s_m_pdb_atom_name
+ s_m_grow_name
+ i_m_atomic_number
+ i_m_formal_charge
+ i_m_representation
+ i_m_visibility
+ s_m_atom_name
+ i_m_template_index
+ :::
+ 1 2 0.401687 1.565048 -2.785479 1 " " X " " 2 0.37000 0.37000 " " " " " f1" 6 0 0 1 C2 0
+ 2 2 0.216623 1.646561 -4.183007 1 " " X " " 2 -0.44700 -0.44700 " " " " " c3" 6 0 0 1 C3 0
+ 3 2 -0.884921 1.003671 -4.771723 1 " " X " " 2 0.17700 0.17700 " " " " " c1" 6 0 0 1 C4 0
+ 4 2 -1.763181 0.294314 -3.936486 1 " " X " " 2 -0.44700 -0.44700 " " " " " " 6 0 0 1 C5 0
+ 5 2 -1.504627 0.247187 -2.557355 1 " " X " " 2 0.66500 0.66500 " " " " " n3" 6 0 0 1 C6 0
+ 6 41 0.919033 2.202823 -4.791137 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H9 0
+ 7 41 -2.627507 -0.214574 -4.339216 1 " " X " " 21 0.15500 0.15500 " " " " " " 1 0 0 1 H11 0
+ 8 57 -2.578118 -0.627322 -1.530318 1 " " X " " 9 -0.18000 -0.18000 " " " " " " 17 0 0 1 Cl10 0
+ 9 2 1.488887 2.742230 -0.799366 1 " " X " " 2 -0.22090 -0.22090 " " " " " c1" 6 0 0 1 C14 0
+ 10 2 2.414499 2.744034 0.217473 1 " " X " " 2 0.43430 0.43430 " " " " " c3" 6 0 0 1 C15 0
+ 11 2 0.709829 3.818932 1.275728 1 " " X " " 2 0.18590 0.18590 " " " " " n1" 6 0 0 1 C17 0
+ 12 25 1.952958 3.342292 1.392700 1 " " X " " 43 -0.48030 -0.48030 " " " " " c1" 7 0 0 1 N22 0
+ 13 49 0.015871 3.558306 -0.317905 1 " " X " " 13 0.00100 0.00100 " " " " " c1" 16 0 0 1 S18 0
+ 14 2 1.594877 2.227989 -2.168993 1 " " X " " 2 0.70000 0.70000 " " " " " c1" 6 0 0 1 C19 0
+ 15 15 2.669802 2.327500 -2.773938 1 " " X " " 70 -0.47000 -0.47000 " " " " " c3" 8 0 0 1 O20 0
+ 16 3 -1.120765 1.078362 -6.266027 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C20 0
+ 17 41 -1.664826 0.202771 -6.621024 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H21 0
+ 18 41 -1.703162 1.966061 -6.513014 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H22 0
+ 19 41 -0.175765 1.127537 -6.807494 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H23 0
+ 20 3 -0.013315 4.506258 2.381836 1 " " X " " 2 -0.06500 -0.06500 " " " " " c1" 6 0 0 1 C23 0
+ 21 41 0.592941 5.318922 2.781782 1 " " X " " 21 0.06000 0.06000 " " " " " n2" 1 0 0 1 H24 0
+ 22 41 -0.954074 4.921025 2.019881 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H25 0
+ 23 41 -0.230156 3.800697 3.183648 1 " " X " " 21 0.06000 0.06000 " " " " " " 1 0 0 1 H26 0
+ 24 25 -0.445251 0.860001 -1.994748 1 " " X " " 43 -0.67800 -0.67800 " " " " " c1" 7 0 0 1 N25 0
+ 25 16 3.684803 2.238685 0.190626 1 " " X " " 70 -0.58500 -0.58500 " " " " " c1" 8 0 0 1 O25 0
+ 26 42 3.898203 2.038623 -0.715541 1 " " X " " 21 0.43500 0.43500 " " " " " n2" 1 0 0 1 H26 0
+ :::
+ }
+ m_bond[54] {
+ # First column is bond index #
+ i_m_from
+ i_m_to
+ i_m_order
+ i_m_from_rep
+ i_m_to_rep
+ :::
+ 1 1 2 1 1 1
+ 2 1 14 1 1 1
+ 3 1 24 2 1 1
+ 4 2 1 1 1 1
+ 5 2 3 2 1 1
+ 6 2 6 1 1 1
+ 7 3 2 2 1 1
+ 8 3 4 1 1 1
+ 9 3 16 1 1 1
+ 10 4 3 1 1 1
+ 11 4 5 2 1 1
+ 12 4 7 1 1 1
+ 13 5 4 2 1 1
+ 14 5 8 1 1 1
+ 15 5 24 1 1 1
+ 16 6 2 1 1 1
+ 17 7 4 1 1 1
+ 18 8 5 1 1 1
+ 19 9 10 2 1 1
+ 20 9 13 1 1 1
+ 21 9 14 1 1 1
+ 22 10 9 2 1 1
+ 23 10 12 1 1 1
+ 24 10 25 1 1 1
+ 25 11 12 2 1 1
+ 26 11 13 1 1 1
+ 27 11 20 1 1 1
+ 28 12 10 1 1 1
+ 29 12 11 2 1 1
+ 30 13 9 1 1 1
+ 31 13 11 1 1 1
+ 32 14 1 1 1 1
+ 33 14 9 1 1 1
+ 34 14 15 2 1 1
+ 35 15 14 2 1 1
+ 36 16 3 1 1 1
+ 37 16 17 1 1 1
+ 38 16 18 1 1 1
+ 39 16 19 1 1 1
+ 40 17 16 1 1 1
+ 41 18 16 1 1 1
+ 42 19 16 1 1 1
+ 43 20 11 1 1 1
+ 44 20 21 1 1 1
+ 45 20 22 1 1 1
+ 46 20 23 1 1 1
+ 47 21 20 1 1 1
+ 48 22 20 1 1 1
+ 49 23 20 1 1 1
+ 50 24 1 2 1 1
+ 51 24 5 1 1 1
+ 52 25 10 1 1 1
+ 53 25 26 1 1 1
+ 54 26 25 1 1 1
+ :::
+ }
+}
+