[
  {
    "molid": "mol4257",
    "smiles": "Cc1nnc(C)c(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc(C)c(C)n1",
        "std_free_energy": -8.062076568603516,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(C)c(C)n[nH+]1",
        "std_free_energy": 1.4126254320144653,
        "relative_population": 0.29287572333594797
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH+]c(C)c(C)n1",
        "std_free_energy": 1.6041187047958374,
        "relative_population": 0.2418348593462475
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nnc(C)c(C)[nH+]1",
        "std_free_energy": 0.949714183807373,
        "relative_population": 0.4652894173178046
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]