[
  {
    "molid": "mol3694",
    "smiles": "Cc1cncc(C)c1N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cncc(C)c1N(C)C",
        "std_free_energy": -4.115219593048096,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cncc(C)c1[NH+](C)C",
        "std_free_energy": -8.406498908996582,
        "relative_population": 0.13490953563371716
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]cc(C)c1N(C)C",
        "std_free_energy": -10.264728546142578,
        "relative_population": 0.8650904643662829
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.965,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]