[
  {
    "molid": "mol7286",
    "smiles": "Cc1nc(N)c(C)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)c(C)c(N)n1",
        "std_free_energy": -5.555198669433594,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)c(C)c(N)[nH+]1",
        "std_free_energy": -5.904604434967041,
        "relative_population": 0.6251876264843512
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)c(C)c([NH3+])n1",
        "std_free_energy": -5.392978191375732,
        "relative_population": 0.3748123735156488
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c(N)c(C)c(N)[nH+]1",
        "std_free_energy": 7.386731147766113,
        "relative_population": 0.8826535175082416
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1nc([NH3+])c(C)c(N)[nH+]1",
        "std_free_energy": 10.06947135925293,
        "relative_population": 0.06035190541021615
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1nc(N)c(C)c([NH3+])[nH+]1",
        "std_free_energy": 10.196513175964355,
        "relative_population": 0.05315173262303881
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.23,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]