[
  {
    "molid": "mol21685",
    "smiles": "Cc1cccc(OCC(O)CNC(C)C)c1OCC(O)CNC(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(OC[C@@H](O)C[NH2+]C(C)C)c1OC[C@H](O)CNC(C)C",
        "std_free_energy": -8.154532432556152,
        "relative_population": 0.502682183286563
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(OC[C@@H](O)CNC(C)C)c1OC[C@H](O)C[NH2+]C(C)C",
        "std_free_energy": -8.143803596496582,
        "relative_population": 0.49731781671343706
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cccc(OC[C@@H](O)C[NH2+]C(C)C)c1OC[C@H](O)C[NH2+]C(C)C",
        "std_free_energy": -13.020890235900879,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.23,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]