[
  {
    "molid": "mol17466",
    "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO",
        "std_free_energy": -2.371504306793213,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO",
        "std_free_energy": -8.182955741882324,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO",
        "std_free_energy": -8.72536849975586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]