[
  {
    "molid": "mol8373",
    "smiles": "Nc1cccc2cc3cccc(N)c3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2cc3cccc(N)c3nc12",
        "std_free_energy": -6.946386337280273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc2cc3cccc([NH3+])c3nc12",
        "std_free_energy": -1.2934833765029907,
        "relative_population": 0.5574122052513227
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc2cc3cccc(N)c3[nH+]c12",
        "std_free_energy": -1.0628172159194946,
        "relative_population": 0.4425877947486773
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1cccc2cc3cccc([NH3+])c3nc12",
        "std_free_energy": 6.6881208419799805,
        "relative_population": 0.978501214629047
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]c1cccc2cc3cccc([NH3+])c3[nH+]c12",
        "std_free_energy": 13.904386520385742,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.55,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.54999995231628,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]