[
  {
    "molid": "mol29616",
    "smiles": "CNCCC(c1ccccc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCC[C@H](c1ccccc1)c1ccccn1",
        "std_free_energy": -0.8453235626220703,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CC[C@H](c1ccccc1)c1ccccn1",
        "std_free_energy": -9.380399703979492,
        "relative_population": 0.9746537442237307
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CC[C@H](c1ccccc1)c1cccc[nH+]1",
        "std_free_energy": -3.1331634521484375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.02,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]