[
  {
    "molid": "mol12875",
    "smiles": "CCN(C)CCOCCN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(C)CCOCCN(C)C",
        "std_free_energy": -0.5033413171768188,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](C)CCOCCN(C)C",
        "std_free_energy": -8.116111755371094,
        "relative_population": 0.582004492185414
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(C)CCOCC[NH+](C)C",
        "std_free_energy": -7.785104274749756,
        "relative_population": 0.41799550781458605
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](C)CCOCC[NH+](C)C",
        "std_free_energy": -12.745325088500977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6499996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.94000005722046,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]