[
  {
    "molid": "mol11414",
    "smiles": "CCC(N)(CS)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@](N)(CS)c1ccccc1",
        "std_free_energy": -3.1857800483703613,
        "relative_population": 0.2757659995613507
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@]([NH3+])(C[S-])c1ccccc1",
        "std_free_energy": -4.151341915130615,
        "relative_population": 0.7242340004386493
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@]([NH3+])(CS)c1ccccc1",
        "std_free_energy": -8.13648509979248,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@](N)(C[S-])c1ccccc1",
        "std_free_energy": 3.840822219848633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]