[
  {
    "molid": "mol5449",
    "smiles": "N#Cc1cccc(NCC(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1cccc([NH2+]CC(=O)[O-])c1",
        "std_free_energy": -2.9645798206329346,
        "relative_population": 0.2016357316523422
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#Cc1cccc(NCC(=O)O)c1",
        "std_free_energy": -4.340682029724121,
        "relative_population": 0.7983642683476578
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1cccc([NH2+]CC(=O)O)c1",
        "std_free_energy": 5.175620079040527,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1cccc(NCC(=O)[O-])c1",
        "std_free_energy": -10.803293228149414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]