[
  {
    "molid": "mol29587",
    "smiles": "NCCC(c1ccccc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC[C@H](c1ccccc1)c1ccccn1",
        "std_free_energy": -1.1093605756759644,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC[C@H](c1ccccc1)c1ccccn1",
        "std_free_energy": -9.161283493041992,
        "relative_population": 0.970350747629922
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[C@H](c1ccccc1)c1cccc[nH+]1",
        "std_free_energy": -3.7835655212402344,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]