[
  {
    "molid": "mol26217",
    "smiles": "Cc1cccc2c(N)nc(N)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc2c(N)nc(N)nc12",
        "std_free_energy": -5.044124126434326,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2c([NH3+])nc(N)nc12",
        "std_free_energy": -6.369333744049072,
        "relative_population": 0.19626921309844148
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc2c(N)nc([NH3+])nc12",
        "std_free_energy": -6.631908893585205,
        "relative_population": 0.2552037900223725
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cccc2c(N)nc(N)[nH+]c12",
        "std_free_energy": -6.855309009552002,
        "relative_population": 0.3190865933678317
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cccc2c(N)[nH+]c(N)nc12",
        "std_free_energy": -6.525489807128906,
        "relative_population": 0.22944040351135436
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]