[
  {
    "molid": "SM14",
    "smiles": "Nc1ccc2c(c1)ncn2-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2c(c1)ncn2-c1ccccc1",
        "std_free_energy": -6.25809907913208,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2c(c1)ncn2-c1ccccc1",
        "std_free_energy": -2.962594985961914,
        "relative_population": 0.24931183778357405
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2c(c1)[nH+]cn2-c1ccccc1",
        "std_free_energy": -4.064880847930908,
        "relative_population": 0.7506881622164259
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc2c(c1)[nH+]cn2-c1ccccc1",
        "std_free_energy": 4.175520896911621,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      },
      {
        "pka_value": 2.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "SAMPL6"
      }
    ]
  }
]