[
  {
    "molid": "mol25120",
    "smiles": "c1ccc(-c2ccc(-c3ccncc3)o2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ccc(-c3ccncc3)o2)nc1",
        "std_free_energy": -5.900911808013916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc(-c3cc[nH+]cc3)o2)nc1",
        "std_free_energy": -3.1454765796661377,
        "relative_population": 0.7015217611795792
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc(-c3ccncc3)o2)[nH+]c1",
        "std_free_energy": -2.290921688079834,
        "relative_population": 0.2984782388204209
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc(-c3cc[nH+]cc3)o2)[nH+]c1",
        "std_free_energy": 6.359800815582275,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.39,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]