[
  {
    "molid": "mol19479",
    "smiles": "CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1",
        "std_free_energy": -5.544968605041504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2[nH+]c(C)c(C)n2c1",
        "std_free_energy": -6.308517932891846,
        "relative_population": 0.7410832102002771
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)c1cc([NH2+][C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1",
        "std_free_energy": -5.256911754608154,
        "relative_population": 0.2589167897997229
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.96999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]