[
  {
    "molid": "mol29935",
    "smiles": "CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1",
        "std_free_energy": -2.6350607872009277,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.287904739379883,
        "relative_population": 0.9979391333530366
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]