[
  {
    "molid": "mol3691",
    "smiles": "Cc1cnccc1N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnccc1N(C)C",
        "std_free_energy": -4.324294567108154,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]ccc1N(C)C",
        "std_free_energy": -11.1550931930542,
        "relative_population": 0.9014041868433018
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnccc1[NH+](C)C",
        "std_free_energy": -8.942168235778809,
        "relative_population": 0.0985958131566982
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]