[
  {
    "molid": "mol1352",
    "smiles": "CCNc1ncccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1ncccn1",
        "std_free_energy": -8.185914039611816,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+]c1ncccn1",
        "std_free_energy": -2.1311657428741455,
        "relative_population": 0.5690548638281604
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nccc[nH+]1",
        "std_free_energy": -1.8531696796417236,
        "relative_population": 0.4309451361718395
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]