[
  {
    "molid": "mol18540",
    "smiles": "COc1ccc(CNC(=O)N2[C@H](C)CN(CCC(C)C)c3cnccc3[C@@H]2C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CNC(=O)N2[C@H](C)CN(CCC(C)C)c3cnccc3[C@@H]2C)cc1",
        "std_free_energy": -5.443917274475098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CNC(=O)N2[C@H](C)C[NH+](CCC(C)C)c3cnccc3[C@@H]2C)cc1",
        "std_free_energy": -4.3329668045043945,
        "relative_population": 0.5147060643109433
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CNC(=O)N2[C@H](C)CN(CCC(C)C)c3c[nH+]ccc3[C@@H]2C)cc1",
        "std_free_energy": -4.274125576019287,
        "relative_population": 0.48529393568905665
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]