[
  {
    "molid": "mol4373",
    "smiles": "CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1",
        "std_free_energy": -3.46862530708313,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1",
        "std_free_energy": -8.977689743041992,
        "relative_population": 0.9553466803353108
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1",
        "std_free_energy": 1.2245538234710693,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCOc1cc(C(=O)[N-]CCN(CC)CC)c2ccccc2n1",
        "std_free_energy": 7.313895225524902,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7200002670288,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.13000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.91,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]