[
  {
    "molid": "mol24474",
    "smiles": "CCN(CC)CC(N)(N)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CC(N)(N)N",
        "std_free_energy": -0.510136604309082,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC(N)(N)N",
        "std_free_energy": -7.646500110626221,
        "relative_population": 0.2551408898657093
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CC(N)(N)[NH3+]",
        "std_free_energy": -8.717879295349121,
        "relative_population": 0.7448591101342907
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]