[
  {
    "molid": "mol7043",
    "smiles": "CN(C)c1c(N)ncnc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1c(N)ncnc1O",
        "std_free_energy": -7.744638919830322,
        "relative_population": 0.9908853500458609
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1c(O)nc[nH+]c1N",
        "std_free_energy": -0.2712264060974121,
        "relative_population": 0.3262469545298851
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1c(N)ncnc1O",
        "std_free_energy": 0.30651238560676575,
        "relative_population": 0.18307864820258013
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1c(N)nc[nH+]c1O",
        "std_free_energy": 0.4169294536113739,
        "relative_population": 0.16393971423403578
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CN(C)c1c([NH3+])ncnc1O",
        "std_free_energy": -0.27265602350234985,
        "relative_population": 0.3267136964060497
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1c(N)ncnc1[O-]",
        "std_free_energy": 1.7217028141021729,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]