[
  {
    "molid": "mol14851",
    "smiles": "Nc1ccc2[nH]c(CCc3ccccc3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2[nH]c(CCc3ccccc3)nc2c1",
        "std_free_energy": -5.3941330909729,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1",
        "std_free_energy": -6.374159812927246,
        "relative_population": 0.8325188760182933
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2[nH]c(CCc3ccccc3)nc2c1",
        "std_free_energy": -4.770574569702148,
        "relative_population": 0.16748112398170667
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]