[
  {
    "molid": "mol8411",
    "smiles": "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2",
        "std_free_energy": -2.9936509132385254,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2",
        "std_free_energy": -6.009130477905273,
        "relative_population": 0.05835841701800978
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2",
        "std_free_energy": -8.790151596069336,
        "relative_population": 0.9416415829819902
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]