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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
CVM CVM 'CYMAL-4 ' non-polymer 73 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CVM
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CVM O34 O OH1 0.000 0.000 0.000 0.000
CVM H34 H H 0.000 0.002 0.893 0.371
CVM C29 C CH1 0.000 -0.362 -0.937 1.017
CVM H29 H H 0.000 0.366 -0.887 1.839
CVM C28 C CH1 0.000 -0.372 -2.351 0.428
CVM H28 H H 0.000 -1.062 -2.389 -0.427
CVM O33 O OH1 0.000 0.945 -2.700 -0.004
CVM H33 H H 0.000 1.236 -2.077 -0.683
CVM C27 C CH1 0.000 -0.837 -3.337 1.505
CVM H27 H H 0.000 -0.120 -3.337 2.337
CVM O32 O OH1 0.000 -0.920 -4.650 0.947
CVM H32 H H 0.000 -0.049 -4.918 0.623
CVM C26 C CH1 0.000 -2.215 -2.910 2.016
CVM H26 H H 0.000 -2.941 -2.951 1.192
CVM C30 C CH2 0.000 -2.659 -3.855 3.134
CVM H301 H H 0.000 -1.986 -3.749 3.988
CVM H302 H H 0.000 -2.628 -4.885 2.773
CVM O31 O OH1 0.000 -3.992 -3.528 3.533
CVM H31 H H 0.000 -4.271 -4.126 4.240
CVM O25 O O2 0.000 -2.142 -1.575 2.522
CVM C24 C CH1 0.000 -1.758 -0.603 1.547
CVM H24 H H 0.000 -1.746 0.394 2.009
CVM O23 O O2 0.000 -2.694 -0.616 0.467
CVM C16 C CH1 0.000 -3.964 -0.046 0.792
CVM H16 H H 0.000 -4.215 -0.278 1.836
CVM C15 C CH1 0.000 -5.037 -0.625 -0.134
CVM H15 H H 0.000 -4.763 -0.428 -1.180
CVM C19 C CH2 0.000 -5.143 -2.134 0.091
CVM H191 H H 0.000 -5.487 -2.327 1.109
CVM H192 H H 0.000 -4.162 -2.593 -0.053
CVM O20 O OH1 0.000 -6.072 -2.691 -0.842
CVM H20 H H 0.000 -6.139 -3.645 -0.699
CVM O14 O O2 0.000 -6.294 -0.011 0.154
CVM C17 C CH1 0.000 -3.905 1.474 0.604
CVM H17 H H 0.000 -3.604 1.706 -0.427
CVM O21 O OH1 0.000 -2.957 2.032 1.517
CVM H21 H H 0.000 -2.922 2.991 1.398
CVM C18 C CH1 0.000 -5.291 2.065 0.879
CVM H18 H H 0.000 -5.570 1.877 1.925
CVM O22 O OH1 0.000 -5.266 3.473 0.636
CVM H22 H H 0.000 -6.143 3.844 0.805
CVM C13 C CH1 0.000 -6.313 1.404 -0.050
CVM H13 H H 0.000 -6.056 1.627 -1.095
CVM O12 O O2 0.000 -7.617 1.909 0.239
CVM C1 C CH2 0.000 -8.633 1.439 -0.649
CVM H11C H H 0.000 -8.689 0.350 -0.594
CVM H12C H H 0.000 -8.390 1.739 -1.671
CVM C2 C CH2 0.000 -9.981 2.042 -0.247
CVM H21C H H 0.000 -9.923 3.131 -0.302
CVM H22C H H 0.000 -10.222 1.743 0.776
CVM C3 C CH2 0.000 -11.069 1.537 -1.198
CVM H31C H H 0.000 -11.125 0.448 -1.142
CVM H32C H H 0.000 -10.825 1.836 -2.220
CVM C4 C CH2 0.000 -12.416 2.140 -0.797
CVM H41C H H 0.000 -12.358 3.229 -0.852
CVM H42C H H 0.000 -12.657 1.842 0.226
CVM C6 C CH1 0.000 -13.504 1.637 -1.747
CVM H6 H H 0.000 -13.217 1.859 -2.784
CVM C11 C CH2 0.000 -13.670 0.125 -1.577
CVM H111 H H 0.000 -13.956 -0.095 -0.546
CVM H112 H H 0.000 -12.725 -0.372 -1.806
CVM C10 C CH2 0.000 -14.757 -0.380 -2.528
CVM H101 H H 0.000 -14.874 -1.458 -2.407
CVM H102 H H 0.000 -14.471 -0.159 -3.558
CVM C9 C CH2 0.000 -16.080 0.318 -2.204
CVM H91C H H 0.000 -16.366 0.096 -1.174
CVM H92C H H 0.000 -16.857 -0.043 -2.882
CVM C8 C CH2 0.000 -15.914 1.830 -2.375
CVM H81C H H 0.000 -16.859 2.328 -2.146
CVM H82C H H 0.000 -15.628 2.051 -3.405
CVM C7 C CH2 0.000 -14.827 2.334 -1.424
CVM H72C H H 0.000 -15.114 2.113 -0.393
CVM H71C H H 0.000 -14.710 3.413 -1.544
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
CVM O34 n/a C29 START
CVM H34 O34 . .
CVM C29 O34 C24 .
CVM H29 C29 . .
CVM C28 C29 C27 .
CVM H28 C28 . .
CVM O33 C28 H33 .
CVM H33 O33 . .
CVM C27 C28 C26 .
CVM H27 C27 . .
CVM O32 C27 H32 .
CVM H32 O32 . .
CVM C26 C27 O25 .
CVM H26 C26 . .
CVM C30 C26 O31 .
CVM H301 C30 . .
CVM H302 C30 . .
CVM O31 C30 H31 .
CVM H31 O31 . .
CVM O25 C26 . .
CVM C24 C29 O23 .
CVM H24 C24 . .
CVM O23 C24 C16 .
CVM C16 O23 C17 .
CVM H16 C16 . .
CVM C15 C16 O14 .
CVM H15 C15 . .
CVM C19 C15 O20 .
CVM H191 C19 . .
CVM H192 C19 . .
CVM O20 C19 H20 .
CVM H20 O20 . .
CVM O14 C15 . .
CVM C17 C16 C18 .
CVM H17 C17 . .
CVM O21 C17 H21 .
CVM H21 O21 . .
CVM C18 C17 C13 .
CVM H18 C18 . .
CVM O22 C18 H22 .
CVM H22 O22 . .
CVM C13 C18 O12 .
CVM H13 C13 . .
CVM O12 C13 C1 .
CVM C1 O12 C2 .
CVM H11C C1 . .
CVM H12C C1 . .
CVM C2 C1 C3 .
CVM H21C C2 . .
CVM H22C C2 . .
CVM C3 C2 C4 .
CVM H31C C3 . .
CVM H32C C3 . .
CVM C4 C3 C6 .
CVM H41C C4 . .
CVM H42C C4 . .
CVM C6 C4 C11 .
CVM H6 C6 . .
CVM C11 C6 C10 .
CVM H111 C11 . .
CVM H112 C11 . .
CVM C10 C11 C9 .
CVM H101 C10 . .
CVM H102 C10 . .
CVM C9 C10 C8 .
CVM H91C C9 . .
CVM H92C C9 . .
CVM C8 C9 C7 .
CVM H81C C8 . .
CVM H82C C8 . .
CVM C7 C8 H71C .
CVM H72C C7 . .
CVM H71C C7 . END
CVM C6 C7 . ADD
CVM C13 O14 . ADD
CVM C24 O25 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
CVM C2 C1 single 1.524 0.020
CVM C1 O12 single 1.426 0.020
CVM C3 C2 single 1.524 0.020
CVM C4 C3 single 1.524 0.020
CVM C6 C4 single 1.524 0.020
CVM C6 C7 single 1.524 0.020
CVM C11 C6 single 1.524 0.020
CVM C7 C8 single 1.524 0.020
CVM C8 C9 single 1.524 0.020
CVM C9 C10 single 1.524 0.020
CVM C10 C11 single 1.524 0.020
CVM O12 C13 single 1.426 0.020
CVM C13 O14 single 1.426 0.020
CVM C13 C18 single 1.524 0.020
CVM O14 C15 single 1.426 0.020
CVM C15 C16 single 1.524 0.020
CVM C19 C15 single 1.524 0.020
CVM C17 C16 single 1.524 0.020
CVM C16 O23 single 1.426 0.020
CVM C18 C17 single 1.524 0.020
CVM O21 C17 single 1.432 0.020
CVM O22 C18 single 1.432 0.020
CVM O20 C19 single 1.432 0.020
CVM O23 C24 single 1.426 0.020
CVM C24 O25 single 1.426 0.020
CVM C24 C29 single 1.524 0.020
CVM O25 C26 single 1.426 0.020
CVM C26 C27 single 1.524 0.020
CVM C30 C26 single 1.524 0.020
CVM C27 C28 single 1.524 0.020
CVM O32 C27 single 1.432 0.020
CVM C28 C29 single 1.524 0.020
CVM O33 C28 single 1.432 0.020
CVM C29 O34 single 1.432 0.020
CVM O31 C30 single 1.432 0.020
CVM H11C C1 single 1.092 0.020
CVM H12C C1 single 1.092 0.020
CVM H21C C2 single 1.092 0.020
CVM H22C C2 single 1.092 0.020
CVM H31C C3 single 1.092 0.020
CVM H32C C3 single 1.092 0.020
CVM H41C C4 single 1.092 0.020
CVM H42C C4 single 1.092 0.020
CVM H6 C6 single 1.099 0.020
CVM H71C C7 single 1.092 0.020
CVM H72C C7 single 1.092 0.020
CVM H111 C11 single 1.092 0.020
CVM H112 C11 single 1.092 0.020
CVM H81C C8 single 1.092 0.020
CVM H82C C8 single 1.092 0.020
CVM H91C C9 single 1.092 0.020
CVM H92C C9 single 1.092 0.020
CVM H101 C10 single 1.092 0.020
CVM H102 C10 single 1.092 0.020
CVM H13 C13 single 1.099 0.020
CVM H18 C18 single 1.099 0.020
CVM H15 C15 single 1.099 0.020
CVM H16 C16 single 1.099 0.020
CVM H191 C19 single 1.092 0.020
CVM H192 C19 single 1.092 0.020
CVM H17 C17 single 1.099 0.020
CVM H21 O21 single 0.967 0.020
CVM H22 O22 single 0.967 0.020
CVM H20 O20 single 0.967 0.020
CVM H24 C24 single 1.099 0.020
CVM H29 C29 single 1.099 0.020
CVM H26 C26 single 1.099 0.020
CVM H27 C27 single 1.099 0.020
CVM H301 C30 single 1.092 0.020
CVM H302 C30 single 1.092 0.020
CVM H28 C28 single 1.099 0.020
CVM H32 O32 single 0.967 0.020
CVM H33 O33 single 0.967 0.020
CVM H34 O34 single 0.967 0.020
CVM H31 O31 single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CVM H34 O34 C29 109.470 3.000
CVM O34 C29 H29 109.470 3.000
CVM O34 C29 C28 109.470 3.000
CVM O34 C29 C24 109.470 3.000
CVM H29 C29 C28 108.340 3.000
CVM H29 C29 C24 108.340 3.000
CVM C28 C29 C24 111.000 3.000
CVM C29 C28 H28 108.340 3.000
CVM C29 C28 O33 109.470 3.000
CVM C29 C28 C27 111.000 3.000
CVM H28 C28 O33 109.470 3.000
CVM H28 C28 C27 108.340 3.000
CVM O33 C28 C27 109.470 3.000
CVM C28 O33 H33 109.470 3.000
CVM C28 C27 H27 108.340 3.000
CVM C28 C27 O32 109.470 3.000
CVM C28 C27 C26 111.000 3.000
CVM H27 C27 O32 109.470 3.000
CVM H27 C27 C26 108.340 3.000
CVM O32 C27 C26 109.470 3.000
CVM C27 O32 H32 109.470 3.000
CVM C27 C26 H26 108.340 3.000
CVM C27 C26 C30 111.000 3.000
CVM C27 C26 O25 109.470 3.000
CVM H26 C26 C30 108.340 3.000
CVM H26 C26 O25 109.470 3.000
CVM C30 C26 O25 109.470 3.000
CVM C26 C30 H301 109.470 3.000
CVM C26 C30 H302 109.470 3.000
CVM C26 C30 O31 109.470 3.000
CVM H301 C30 H302 107.900 3.000
CVM H301 C30 O31 109.470 3.000
CVM H302 C30 O31 109.470 3.000
CVM C30 O31 H31 109.470 3.000
CVM C26 O25 C24 111.800 3.000
CVM C29 C24 H24 108.340 3.000
CVM C29 C24 O23 109.470 3.000
CVM C29 C24 O25 109.470 3.000
CVM H24 C24 O23 109.470 3.000
CVM H24 C24 O25 109.470 3.000
CVM O23 C24 O25 109.470 3.000
CVM C24 O23 C16 111.800 3.000
CVM O23 C16 H16 109.470 3.000
CVM O23 C16 C15 109.470 3.000
CVM O23 C16 C17 109.470 3.000
CVM H16 C16 C15 108.340 3.000
CVM H16 C16 C17 108.340 3.000
CVM C15 C16 C17 111.000 3.000
CVM C16 C15 H15 108.340 3.000
CVM C16 C15 C19 111.000 3.000
CVM C16 C15 O14 109.470 3.000
CVM H15 C15 C19 108.340 3.000
CVM H15 C15 O14 109.470 3.000
CVM C19 C15 O14 109.470 3.000
CVM C15 C19 H191 109.470 3.000
CVM C15 C19 H192 109.470 3.000
CVM C15 C19 O20 109.470 3.000
CVM H191 C19 H192 107.900 3.000
CVM H191 C19 O20 109.470 3.000
CVM H192 C19 O20 109.470 3.000
CVM C19 O20 H20 109.470 3.000
CVM C15 O14 C13 111.800 3.000
CVM C16 C17 H17 108.340 3.000
CVM C16 C17 O21 109.470 3.000
CVM C16 C17 C18 111.000 3.000
CVM H17 C17 O21 109.470 3.000
CVM H17 C17 C18 108.340 3.000
CVM O21 C17 C18 109.470 3.000
CVM C17 O21 H21 109.470 3.000
CVM C17 C18 H18 108.340 3.000
CVM C17 C18 O22 109.470 3.000
CVM C17 C18 C13 111.000 3.000
CVM H18 C18 O22 109.470 3.000
CVM H18 C18 C13 108.340 3.000
CVM O22 C18 C13 109.470 3.000
CVM C18 O22 H22 109.470 3.000
CVM C18 C13 H13 108.340 3.000
CVM C18 C13 O12 109.470 3.000
CVM C18 C13 O14 109.470 3.000
CVM H13 C13 O12 109.470 3.000
CVM H13 C13 O14 109.470 3.000
CVM O12 C13 O14 109.470 3.000
CVM C13 O12 C1 111.800 3.000
CVM O12 C1 H11C 109.470 3.000
CVM O12 C1 H12C 109.470 3.000
CVM O12 C1 C2 109.470 3.000
CVM H11C C1 H12C 107.900 3.000
CVM H11C C1 C2 109.470 3.000
CVM H12C C1 C2 109.470 3.000
CVM C1 C2 H21C 109.470 3.000
CVM C1 C2 H22C 109.470 3.000
CVM C1 C2 C3 111.000 3.000
CVM H21C C2 H22C 107.900 3.000
CVM H21C C2 C3 109.470 3.000
CVM H22C C2 C3 109.470 3.000
CVM C2 C3 H31C 109.470 3.000
CVM C2 C3 H32C 109.470 3.000
CVM C2 C3 C4 111.000 3.000
CVM H31C C3 H32C 107.900 3.000
CVM H31C C3 C4 109.470 3.000
CVM H32C C3 C4 109.470 3.000
CVM C3 C4 H41C 109.470 3.000
CVM C3 C4 H42C 109.470 3.000
CVM C3 C4 C6 111.000 3.000
CVM H41C C4 H42C 107.900 3.000
CVM H41C C4 C6 109.470 3.000
CVM H42C C4 C6 109.470 3.000
CVM C4 C6 H6 108.340 3.000
CVM C4 C6 C11 109.470 3.000
CVM C4 C6 C7 109.470 3.000
CVM H6 C6 C11 108.340 3.000
CVM H6 C6 C7 108.340 3.000
CVM C11 C6 C7 109.470 3.000
CVM C6 C11 H111 109.470 3.000
CVM C6 C11 H112 109.470 3.000
CVM C6 C11 C10 111.000 3.000
CVM H111 C11 H112 107.900 3.000
CVM H111 C11 C10 109.470 3.000
CVM H112 C11 C10 109.470 3.000
CVM C11 C10 H101 109.470 3.000
CVM C11 C10 H102 109.470 3.000
CVM C11 C10 C9 111.000 3.000
CVM H101 C10 H102 107.900 3.000
CVM H101 C10 C9 109.470 3.000
CVM H102 C10 C9 109.470 3.000
CVM C10 C9 H91C 109.470 3.000
CVM C10 C9 H92C 109.470 3.000
CVM C10 C9 C8 111.000 3.000
CVM H91C C9 H92C 107.900 3.000
CVM H91C C9 C8 109.470 3.000
CVM H92C C9 C8 109.470 3.000
CVM C9 C8 H81C 109.470 3.000
CVM C9 C8 H82C 109.470 3.000
CVM C9 C8 C7 111.000 3.000
CVM H81C C8 H82C 107.900 3.000
CVM H81C C8 C7 109.470 3.000
CVM H82C C8 C7 109.470 3.000
CVM C8 C7 H72C 109.470 3.000
CVM C8 C7 H71C 109.470 3.000
CVM C8 C7 C6 111.000 3.000
CVM H72C C7 H71C 107.900 3.000
CVM H72C C7 C6 109.470 3.000
CVM H71C C7 C6 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CVM var_1 H34 O34 C29 C24 60.027 20.000 1
CVM var_2 O34 C29 C28 C27 180.000 20.000 3
CVM var_3 C29 C28 O33 H33 -60.449 20.000 1
CVM var_4 C29 C28 C27 C26 60.000 20.000 3
CVM var_5 C28 C27 O32 H32 60.223 20.000 1
CVM var_6 C28 C27 C26 O25 -60.000 20.000 3
CVM var_7 C27 C26 C30 O31 -175.075 20.000 3
CVM var_8 C26 C30 O31 H31 179.952 20.000 1
CVM var_9 C27 C26 O25 C24 60.000 20.000 1
CVM var_10 O34 C29 C24 O23 60.000 20.000 3
CVM var_11 C29 C24 O25 C26 -60.000 20.000 1
CVM var_12 C29 C24 O23 C16 -167.420 20.000 1
CVM var_13 C24 O23 C16 C17 84.846 20.000 1
CVM var_14 O23 C16 C15 O14 180.000 20.000 3
CVM var_15 C16 C15 C19 O20 -175.744 20.000 3
CVM var_16 C15 C19 O20 H20 -179.988 20.000 1
CVM var_17 C16 C15 O14 C13 60.000 20.000 1
CVM var_18 O23 C16 C17 C18 180.000 20.000 3
CVM var_19 C16 C17 O21 H21 -179.962 20.000 1
CVM var_20 C16 C17 C18 C13 -60.000 20.000 3
CVM var_21 C17 C18 O22 H22 179.653 20.000 1
CVM var_22 C17 C18 C13 O12 180.000 20.000 3
CVM var_23 C18 C13 O14 C15 -60.000 20.000 1
CVM var_24 C18 C13 O12 C1 175.017 20.000 1
CVM var_25 C13 O12 C1 C2 -179.991 20.000 1
CVM var_26 O12 C1 C2 C3 -179.956 20.000 3
CVM var_27 C1 C2 C3 C4 -179.977 20.000 3
CVM var_28 C2 C3 C4 C6 179.992 20.000 3
CVM var_29 C3 C4 C6 C11 64.991 20.000 3
CVM var_30 C4 C6 C7 C8 180.000 20.000 3
CVM var_31 C4 C6 C11 C10 180.000 20.000 3
CVM var_32 C6 C11 C10 C9 -60.000 20.000 3
CVM var_33 C11 C10 C9 C8 60.000 20.000 3
CVM var_34 C10 C9 C8 C7 -60.000 20.000 3
CVM var_35 C9 C8 C7 C6 60.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CVM chir_01 C6 C4 C7 C11 positiv
CVM chir_02 C13 O12 O14 C18 positiv
CVM chir_03 C15 O14 C16 C19 negativ
CVM chir_04 C16 C15 C17 O23 positiv
CVM chir_05 C17 C16 C18 O21 negativ
CVM chir_06 C18 C13 C17 O22 negativ
CVM chir_07 C24 O23 O25 C29 negativ
CVM chir_08 C26 O25 C27 C30 negativ
CVM chir_09 C27 C26 C28 O32 positiv
CVM chir_10 C28 C27 C29 O33 negativ
CVM chir_11 C29 C24 C28 O34 negativ
# ------------------------------------------------------
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