[
  {
    "molid": "mol1743",
    "smiles": "Cc1ccc(CN)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(CN)cn1",
        "std_free_energy": -3.227206230163574,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(CN)c[nH+]1",
        "std_free_energy": -5.6652655601501465,
        "relative_population": 0.06583587284634757
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(C[NH3+])cn1",
        "std_free_energy": -8.317752838134766,
        "relative_population": 0.9341641271536525
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc(C[NH3+])c[nH+]1",
        "std_free_energy": -2.9457738399505615,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.764999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]