NAME LG1 IO_STRING LG1 Z TYPE LIGAND AA UNK ATOM C7 CH1 X -0.04 ATOM C4 aroC X -0.07 ATOM C3 aroC X -0.07 ATOM C2 aroC X -0.07 ATOM C1 aroC X -0.07 ATOM O1 OH X -0.61 ATOM H1 Hpol X 0.48 ATOM C6 aroC X -0.07 ATOM C5 aroC X -0.07 ATOM H4 Haro X 0.16 ATOM O2 OH X -0.61 ATOM H5 Hpol X 0.48 ATOM H2 Haro X 0.16 ATOM H3 Haro X 0.16 ATOM N1 Ntrp X -0.56 ATOM C8 aroC X -0.07 ATOM C9 aroC X -0.07 ATOM C10 aroC X -0.07 ATOM C11 aroC X -0.07 ATOM C12 aroC X -0.07 ATOM C13 aroC X -0.07 ATOM C14 aroC X -0.07 ATOM C15 aroC X -0.07 ATOM C16 aroC X -0.07 ATOM N2 Ntrp X -0.56 ATOM H14 Hpol X 0.48 ATOM C17 aroC X -0.07 ATOM H13 Haro X 0.16 ATOM H12 Haro X 0.16 ATOM H11 Haro X 0.16 ATOM H10 Haro X 0.16 ATOM H9 Haro X 0.16 ATOM H8 Haro X 0.16 ATOM H7 Hpol X 0.48 ATOM H6 Hapo X 0.14 BOND_TYPE O1 C1 1 BOND_TYPE O1 H1 1 BOND_TYPE C1 C2 2 BOND_TYPE C1 C6 1 BOND_TYPE C2 C3 1 BOND_TYPE C2 H2 1 BOND_TYPE C3 C4 2 BOND_TYPE C3 H3 1 BOND_TYPE C4 C5 1 BOND_TYPE C4 C7 1 BOND_TYPE C5 C6 2 BOND_TYPE C5 H4 1 BOND_TYPE C6 O2 1 BOND_TYPE O2 H5 1 BOND_TYPE C7 N1 1 BOND_TYPE C7 N2 1 BOND_TYPE C7 H6 1 BOND_TYPE N1 C8 1 BOND_TYPE N1 H7 1 BOND_TYPE C8 C9 2 BOND_TYPE C8 C17 1 BOND_TYPE C9 C10 1 BOND_TYPE C9 H8 1 BOND_TYPE C10 C11 2 BOND_TYPE C10 H9 1 BOND_TYPE C11 C12 1 BOND_TYPE C11 H10 1 BOND_TYPE C12 C13 2 BOND_TYPE C12 C17 1 BOND_TYPE C13 C14 1 BOND_TYPE C13 H11 1 BOND_TYPE C14 C15 2 BOND_TYPE C14 H12 1 BOND_TYPE C15 C16 1 BOND_TYPE C15 H13 1 BOND_TYPE C16 N2 1 BOND_TYPE C16 C17 2 BOND_TYPE N2 H14 1 CHI 1 C2 C1 O1 H1 PROTON_CHI 1 SAMPLES 2 0 180 EXTRA 1 20 CHI 2 C1 C6 O2 H5 PROTON_CHI 2 SAMPLES 2 0 180 EXTRA 1 20 CHI 3 N1 C7 C4 C3 NBR_ATOM C7 NBR_RADIUS 6.697728 ICOOR_INTERNAL C7 0.000000 0.000000 0.000000 C7 C4 C3 ICOOR_INTERNAL C4 0.000000 180.000000 1.462773 C7 C4 C3 ICOOR_INTERNAL C3 -0.000001 63.879714 1.401286 C4 C7 C3 ICOOR_INTERNAL C2 -179.959966 58.111669 1.374354 C3 C4 C7 ICOOR_INTERNAL C1 -0.035243 59.053571 1.378342 C2 C3 C4 ICOOR_INTERNAL O1 179.977137 58.908067 1.400743 C1 C2 C3 ICOOR_INTERNAL H1 0.031461 62.348518 1.010802 O1 C1 C2 ICOOR_INTERNAL C6 -179.955451 62.909970 1.372902 C1 C2 O1 ICOOR_INTERNAL C5 -0.017908 57.943624 1.389253 C6 C1 C2 ICOOR_INTERNAL H4 -179.879065 59.746128 1.086313 C5 C6 C1 ICOOR_INTERNAL O2 -179.960774 61.844580 1.395424 C6 C1 C5 ICOOR_INTERNAL H5 -179.971849 58.136306 1.014808 O2 C6 C1 ICOOR_INTERNAL H2 -179.985065 58.763370 1.084454 C2 C3 C1 ICOOR_INTERNAL H3 -179.907614 59.291504 1.081150 C3 C4 C2 ICOOR_INTERNAL N1 45.788591 72.081757 1.472161 C7 C4 C3 ICOOR_INTERNAL C8 170.086595 61.418273 1.419578 N1 C7 C4 ICOOR_INTERNAL C9 156.646170 60.814649 1.393804 C8 N1 C7 ICOOR_INTERNAL C10 179.992265 59.857587 1.377217 C9 C8 N1 ICOOR_INTERNAL C11 -0.024719 62.741704 1.381265 C10 C9 C8 ICOOR_INTERNAL C12 0.075779 56.239803 1.380157 C11 C10 C9 ICOOR_INTERNAL C13 179.957872 57.175253 1.388344 C12 C11 C10 ICOOR_INTERNAL C14 179.963698 58.869632 1.379867 C13 C12 C11 ICOOR_INTERNAL C15 0.008981 62.106022 1.380304 C14 C13 C12 ICOOR_INTERNAL C16 -0.029176 57.250815 1.378482 C15 C14 C13 ICOOR_INTERNAL N2 179.971019 57.699236 1.437427 C16 C15 C14 ICOOR_INTERNAL H14 24.041296 62.198115 1.036318 N2 C16 C15 ICOOR_INTERNAL C17 -179.954267 62.050455 1.377108 C16 C15 N2 ICOOR_INTERNAL H13 179.989090 60.849582 1.082873 C15 C14 C16 ICOOR_INTERNAL H12 -179.992119 56.473607 1.081883 C14 C13 C15 ICOOR_INTERNAL H11 179.996101 61.195079 1.082477 C13 C12 C14 ICOOR_INTERNAL H10 179.917790 63.129842 1.090098 C11 C10 C12 ICOOR_INTERNAL H9 -179.915113 57.451890 1.087961 C10 C9 C11 ICOOR_INTERNAL H8 -179.972865 61.149922 1.077884 C9 C8 C10 ICOOR_INTERNAL H7 -179.906996 57.559266 1.045013 N1 C7 C8 ICOOR_INTERNAL H6 -111.783819 72.849269 1.127807 C7 C4 N1 PDB_ROTAMERS /outputs/MyLigand.pdb