[
  {
    "molid": "mol29338",
    "smiles": "CCOC(=O)C(N)CCCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@H](N)CCCCN",
        "std_free_energy": -0.3657275438308716,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H](N)CCCC[NH3+]",
        "std_free_energy": -8.81406021118164,
        "relative_population": 0.9432337377846856
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H]([NH3+])CCCCN",
        "std_free_energy": -6.000604629516602,
        "relative_population": 0.05659148523851573
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCOC(=O)[C@H]([NH3+])CCCC[NH3+]",
        "std_free_energy": -10.89510440826416,
        "relative_population": 0.9999991425240246
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]