[
  {
    "molid": "mol2440",
    "smiles": "CNCCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCCc1ccccn1",
        "std_free_energy": -1.084132194519043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CCc1ccccn1",
        "std_free_energy": -8.93939208984375,
        "relative_population": 0.9560665710056678
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CCc1cccc[nH+]1",
        "std_free_energy": -2.839209794998169,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.715,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      },
      {
        "pka_value": 10.075,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.57,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.46,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Jensen"
      },
      {
        "pka_value": 4.555,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]