[
  {
    "molid": "SAMPL8-20",
    "smiles": "Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12",
        "std_free_energy": -7.616640090942383,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+][nH]c2nc(-c3ccccc3)c(Cl)cc12",
        "std_free_energy": 1.3172403573989868,
        "relative_population": 0.26425294750634903
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1n[nH]c2nc(-c3ccccc3)c(Cl)cc12",
        "std_free_energy": 0.8670668601989746,
        "relative_population": 0.4145030265022211
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1n[nH]c2[nH+]c(-c3ccccc3)c(Cl)cc12",
        "std_free_energy": 1.121946096420288,
        "relative_population": 0.3212440259914299
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1n[n-]c2nc(-c3ccccc3)c(Cl)cc12",
        "std_free_energy": 4.532824516296387,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "SAMPL8"
      },
      {
        "pka_value": 2.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL8"
      }
    ]
  }
]