[
  {
    "molid": "mol18717",
    "smiles": "CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1",
        "std_free_energy": -4.465600967407227,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH+]1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1",
        "std_free_energy": -8.335241317749023,
        "relative_population": 0.6346963465495846
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)N1CC[NH2+][C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1",
        "std_free_energy": -7.78282356262207,
        "relative_population": 0.3653036534504154
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]