[
  {
    "molid": "mol5902",
    "smiles": "CCC(N)CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](N)CN",
        "std_free_energy": -0.6435983777046204,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]([NH3+])CN",
        "std_free_energy": -7.874625205993652,
        "relative_population": 0.34813852928512323
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@H](N)C[NH3+]",
        "std_free_energy": -8.501856803894043,
        "relative_population": 0.6518614707148768
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@H]([NH3+])C[NH3+]",
        "std_free_energy": -8.679065704345703,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.388,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.38799953460693,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.399,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.39900016784668,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.39,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]