[
  {
    "molid": "mol150",
    "smiles": "CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1",
        "std_free_energy": -4.834746360778809,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCN(C2=c3ccccc3=[NH+]c3ccc(Cl)cc3N2)CC1",
        "std_free_energy": -6.315271854400635,
        "relative_population": 0.2923737727256874
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1",
        "std_free_energy": -7.199154853820801,
        "relative_population": 0.7076262272743126
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCN(C2=c3ccccc3=[NH+]c3ccc(Cl)cc3N2)CC1",
        "std_free_energy": -2.66874098777771,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      },
      {
        "pka_value": 7.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Jensen"
      }
    ]
  }
]