[
  {
    "molid": "mol19716",
    "smiles": "COc1c(OCC(O)CNC(=N)N)cc2oc3cc(OCC(O)CNC(=N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1c(OC[C@@H](O)CNC(N)=[NH2+])cc2oc3cc(OC[C@H](O)CNC(=N)N)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -4.113626956939697,
        "relative_population": 0.5301766785546698
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1c(OC[C@@H](O)CNC(=N)N)cc2oc3cc(OC[C@H](O)CNC(N)=[NH2+])c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": -3.9417202472686768,
        "relative_population": 0.4464393679755506
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c(OC[C@@H](O)CNC(=N)N)cc2oc3cc(OC[C@H](O)CNC(=[N-])N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": 7.439273357391357,
        "relative_population": 0.05168658661828444
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1c(OC[C@@H](O)CNC(=N)N)cc2oc3cc(OC[C@H](O)CNC(=N)N)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": 4.640937328338623,
        "relative_population": 0.8485545142920198
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1c(OC[C@@H](O)CNC(=[N-])N)cc2oc3cc(OC[C@H](O)CNC(=N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "std_free_energy": 6.781715393066406,
        "relative_population": 0.0997588990896958
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]