[
  {
    "molid": "mol10448",
    "smiles": "Cc1nc(C)c2[nH]c(C)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C)c2[nH]c(C)nc2n1",
        "std_free_energy": -7.107621669769287,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(C)c2[nH]c(C)[nH+]c2n1",
        "std_free_energy": 0.12498243153095245,
        "relative_population": 0.29467579426194235
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]c(C)nc(C)c2[nH]1",
        "std_free_energy": 0.28762173652648926,
        "relative_population": 0.2504442759536972
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2nc(C)[nH+]c(C)c2[nH]1",
        "std_free_energy": -0.3091753125190735,
        "relative_population": 0.45487992978436037
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(C)c2[n-]c(C)nc2n1",
        "std_free_energy": 1.322359323501587,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]