[
  {
    "molid": "mol5052",
    "smiles": "CSC1(N(C)C)Nc2ccc3c(c2N1)CCCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS[C@]1(N(C)C)Nc2ccc3c(c2N1)CCCC3",
        "std_free_energy": -5.06209659576416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS[C@@]1(N(C)C)Nc2c(ccc3c2CCCC3)[NH2+]1",
        "std_free_energy": -3.8853201866149902,
        "relative_population": 0.08675245465369387
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS[C@]1([NH+](C)C)Nc2ccc3c(c2N1)CCCC3",
        "std_free_energy": -6.144554615020752,
        "relative_population": 0.8307202890213384
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS[C@]1(N(C)C)Nc2ccc3c(c2[NH2+]1)CCCC3",
        "std_free_energy": -3.835390090942383,
        "relative_population": 0.0825272563249677
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]