[
  {
    "molid": "mol30710",
    "smiles": "Cc1cc(C(N)CO)c(O)c(C(N)CO)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([C@H](N)CO)c(O)c([C@@H](N)CO)c1",
        "std_free_energy": -2.454479694366455,
        "relative_population": 0.5920167312368292
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc([C@H](N)CO)c([O-])c([C@@H]([NH3+])CO)c1",
        "std_free_energy": -2.0821709632873535,
        "relative_population": 0.4079832687631708
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H](N)CO)c1",
        "std_free_energy": -8.78116512298584,
        "relative_population": 0.9605293661915345
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H]([NH3+])CO)c1",
        "std_free_energy": -8.613810539245605,
        "relative_population": 0.9999435440083129
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.3000002,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]