[
  {
    "molid": "mol6996",
    "smiles": "Cc1nc(N)nc(C)c1-c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(C)c1-c1ccc(N)cc1",
        "std_free_energy": -6.973707675933838,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)nc(C)c1-c1ccc([NH3+])cc1",
        "std_free_energy": -1.948228359222412,
        "relative_population": 0.27063499387589907
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(C)c1-c1ccc(N)cc1",
        "std_free_energy": -2.160371780395508,
        "relative_population": 0.3345928595672933
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(C)c1-c1ccc(N)cc1",
        "std_free_energy": -2.325766086578369,
        "relative_population": 0.3947721465568077
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1nc(N)[nH+]c(C)c1-c1ccc([NH3+])cc1",
        "std_free_energy": 6.5721869468688965,
        "relative_population": 0.7109332159567088
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+]c(N)[nH+]c(C)c1-c1ccc(N)cc1",
        "std_free_energy": 7.700165748596191,
        "relative_population": 0.2301197196983118
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.71,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]