[
  {
    "molid": "mol26630",
    "smiles": "Nc1ccc2nc3ccccc3c(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nc3ccccc3c(N)c2c1",
        "std_free_energy": -3.301483154296875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2nc3ccccc3c([NH3+])c2c1",
        "std_free_energy": -12.4388427734375,
        "relative_population": 0.502292340387452
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]c3ccccc3c(N)c2c1",
        "std_free_energy": -12.307592391967773,
        "relative_population": 0.4405094597132822
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c2ccccc2nc2ccc([NH3+])cc12",
        "std_free_energy": -10.266182899475098,
        "relative_population": 0.05719819989926585
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]