[
  {
    "molid": "mol13604",
    "smiles": "Cc1cnc(N(C)C)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(N(C)C)s1",
        "std_free_energy": -4.790317058563232,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(N(C)C)s1",
        "std_free_energy": -2.997605800628662,
        "relative_population": 0.41922831379734965
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc([NH+](C)C)s1",
        "std_free_energy": -3.323547840118408,
        "relative_population": 0.5807716862026503
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0799999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.07999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]