[
  {
    "molid": "mol410",
    "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC",
        "std_free_energy": -2.873612403869629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC",
        "std_free_energy": -9.653217315673828,
        "relative_population": 0.9402219768420853
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC",
        "std_free_energy": -6.897739410400391,
        "relative_population": 0.0597780231579148
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 9.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]