[
  {
    "molid": "mol2921",
    "smiles": "Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1",
        "std_free_energy": -3.2734251022338867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC([NH+](c3ccccc3)c3ccccc3)CC2)CC1",
        "std_free_energy": -6.534397125244141,
        "relative_population": 0.11821947134342545
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1",
        "std_free_energy": -8.543797492980957,
        "relative_population": 0.8817805286565745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]