[
  {
    "molid": "mol25864",
    "smiles": "NCCCn1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCn1ccnc1",
        "std_free_energy": -0.8283048868179321,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCn1ccnc1",
        "std_free_energy": -8.773128509521484,
        "relative_population": 0.946415474333873
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCn1cc[nH+]c1",
        "std_free_energy": -5.901707172393799,
        "relative_population": 0.05358452566612707
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCn1cc[nH+]c1",
        "std_free_energy": -8.80113410949707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]