[
  {
    "molid": "mol25545",
    "smiles": "OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1",
        "std_free_energy": -6.5100884437561035,
        "relative_population": 0.9878268825277841
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[OH2+]C(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1",
        "std_free_energy": -2.150479316711426,
        "relative_population": 0.05395535098373141
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC(c1ncc[nH]1)(c1ncc[nH]1)c1[nH]cc[nH+]1",
        "std_free_energy": -5.008550643920898,
        "relative_population": 0.9403274805192117
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OC(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1",
        "std_free_energy": -1.2757635116577148,
        "relative_population": 0.981306984564524
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "OC(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1",
        "std_free_energy": 1.699623465538025,
        "relative_population": 0.9776368739393223
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.59,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]