[
  {
    "molid": "mol6364",
    "smiles": "NCCNCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCc1ccccn1",
        "std_free_energy": -1.9901704788208008,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCNCc1ccccn1",
        "std_free_energy": -8.23386001586914,
        "relative_population": 0.6166707153793313
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCC[NH2+]Cc1ccccn1",
        "std_free_energy": -7.619223594665527,
        "relative_population": 0.33351864594041486
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]Cc1ccccn1",
        "std_free_energy": -9.163701057434082,
        "relative_population": 0.9746483872241672
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CC[NH2+]Cc1cccc[nH+]1",
        "std_free_energy": -1.8719654083251953,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "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": 5.91,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.84,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.33,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]