[
  {
    "molid": "mol4486",
    "smiles": "Nc1ccc2[nH]c(Cc3ccccc3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2[nH]c(Cc3ccccc3)nc2c1",
        "std_free_energy": -6.045890808105469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2[nH]c(Cc3ccccc3)[nH+]c2c1",
        "std_free_energy": -6.101333141326904,
        "relative_population": 0.8022401181434531
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2[nH]c(Cc3ccccc3)nc2c1",
        "std_free_energy": -4.700978755950928,
        "relative_population": 0.19775988185654697
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc2[nH]c(Cc3ccccc3)[nH+]c2c1",
        "std_free_energy": 1.4234896898269653,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]