[
  {
    "molid": "mol25859",
    "smiles": "NCCn1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCn1ccnc1",
        "std_free_energy": -2.494701385498047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCn1cc[nH+]c1",
        "std_free_energy": -6.2958478927612305,
        "relative_population": 0.11989313477327734
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCn1ccnc1",
        "std_free_energy": -8.289290428161621,
        "relative_population": 0.8801068652267227
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCn1cc[nH+]c1",
        "std_free_energy": -7.507268905639648,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]