[
  {
    "molid": "mol29329",
    "smiles": "COC(=O)C(N)CCCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](N)CCCCN",
        "std_free_energy": -0.300462543964386,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@H](N)CCCC[NH3+]",
        "std_free_energy": -9.022076606750488,
        "relative_population": 0.9649116424653809
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COC(=O)[C@H]([NH3+])CCCC[NH3+]",
        "std_free_energy": -10.093029975891113,
        "relative_population": 0.9999972071619181
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]