[
  {
    "molid": "mol14668",
    "smiles": "Cc1cc(-c2ccccc2)nn2c(CN(C)C)cnc12",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)cnc12",
        "std_free_energy": -7.86384391784668,
        "relative_population": 0.9289258837504111
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)c[nH+]c12",
        "std_free_energy": 0.9209223985671997,
        "relative_population": 0.4712370310586639
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+](C)C)cnc12",
        "std_free_energy": 0.8063254356384277,
        "relative_population": 0.5284552779508684
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1800001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.1800000667572,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]