[
  {
    "molid": "mol13119",
    "smiles": "CCCN(CCC)CCS",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[NH+](CCC)CC[S-]",
        "std_free_energy": -4.51431941986084,
        "relative_population": 0.8117961846100388
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCN(CCC)CCS",
        "std_free_energy": -3.052595615386963,
        "relative_population": 0.18820381538996125
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)CCS",
        "std_free_energy": -8.723928451538086,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCN(CCC)CC[S-]",
        "std_free_energy": 5.56458854675293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.36999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]