[
  {
    "molid": "mol29855",
    "smiles": "CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCN[C@H](C(=O)OCCC(C)C)c1ccccc1",
        "std_free_energy": -2.9537415504455566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+][C@H](C(=O)OCCC(C)C)c1ccccc1",
        "std_free_energy": -6.245158672332764,
        "relative_population": 0.09757627819553424
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCN[C@H](C(=O)OCCC(C)C)c1ccccc1",
        "std_free_energy": -8.467280387878418,
        "relative_population": 0.9003252871111606
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]