[
  {
    "molid": "mol3945",
    "smiles": "CC(O)CN(CCCN1CCOCC1)CC(C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](O)CN(CCCN1CCOCC1)C[C@@H](C)O",
        "std_free_energy": -4.197028636932373,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](O)C[NH+](CCCN1CCOCC1)C[C@@H](C)O",
        "std_free_energy": -8.699090957641602,
        "relative_population": 0.871547746486576
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](O)CN(CCC[NH+]1CCOCC1)C[C@@H](C)O",
        "std_free_energy": -6.784377574920654,
        "relative_population": 0.12845225351342407
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H](O)C[NH+](CCC[NH+]1CCOCC1)C[C@@H](C)O",
        "std_free_energy": -6.6546173095703125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3999996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]