[
  {
    "molid": "mol7414",
    "smiles": "CSc1cc(N(C)C)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cc(N(C)C)ncn1",
        "std_free_energy": -6.630978584289551,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cc(N(C)C)nc[nH+]1",
        "std_free_energy": -0.45264461636543274,
        "relative_population": 0.3690067189228063
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cc([NH+](C)C)ncn1",
        "std_free_energy": -0.02736494690179825,
        "relative_population": 0.24117798379151714
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1cc(N(C)C)[nH+]cn1",
        "std_free_energy": -0.5075027942657471,
        "relative_population": 0.3898152972856765
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]