[
  {
    "molid": "mol3109",
    "smiles": "CCCNCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNCCN",
        "std_free_energy": 0.5372509956359863,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCNCC[NH3+]",
        "std_free_energy": -7.617010116577148,
        "relative_population": 0.40046265491430544
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[NH2+]CCN",
        "std_free_energy": -8.020547866821289,
        "relative_population": 0.5995373450856946
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC[NH2+]CC[NH3+]",
        "std_free_energy": -10.976385116577148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.24,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]