[
  {
    "molid": "mol7406",
    "smiles": "CN(C)c1cc(S)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cc(S)ncn1",
        "std_free_energy": -7.020354270935059,
        "relative_population": 0.9751073564535169
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cc(S)[nH+]cn1",
        "std_free_energy": 3.343921661376953,
        "relative_population": 0.36688535041559983
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1cc(S)nc[nH+]1",
        "std_free_energy": 3.5041685104370117,
        "relative_population": 0.31256190748259427
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)c1cc(S)ncn1",
        "std_free_energy": 3.4944605827331543,
        "relative_population": 0.3156110121808222
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1cc([S-])ncn1",
        "std_free_energy": -1.3932690620422363,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]