[
  {
    "molid": "mol4485",
    "smiles": "Nc1cccc2[nH]c(Cc3ccccc3)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2[nH]c(Cc3ccccc3)nc12",
        "std_free_energy": -4.245942115783691,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2[nH]c(Cc3ccccc3)nc12",
        "std_free_energy": -8.186291694641113,
        "relative_population": 0.3140735550862722
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc2[nH]c(Cc3ccccc3)[nH+]c12",
        "std_free_energy": -8.967434883117676,
        "relative_population": 0.6859264449137278
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cccc2[nH]c(Cc3ccccc3)[nH+]c12",
        "std_free_energy": 3.4150054454803467,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]