[
  {
    "molid": "mol3390",
    "smiles": "c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1",
        "std_free_energy": -7.957390308380127,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(/N=N/c2ccc([NH2+]c3ccccc3)cc2)cc1",
        "std_free_energy": 5.239007472991943,
        "relative_population": 0.09738473965586293
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(/N=[NH+]/c2ccc(Nc3ccccc3)cc2)cc1",
        "std_free_energy": 3.012380599975586,
        "relative_population": 0.9026152603441371
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]