[
  {
    "molid": "mol29962",
    "smiles": "CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1",
        "std_free_energy": -5.913592338562012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)[nH+]n3)CC2)cc1",
        "std_free_energy": -0.22747424244880676,
        "relative_population": 0.2088700140359581
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc(OCCC2CC[NH+](c3ccc(C)nn3)CC2)cc1",
        "std_free_energy": -1.0956228971481323,
        "relative_population": 0.49763196154654116
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)n[nH+]3)CC2)cc1",
        "std_free_energy": -0.4624187648296356,
        "relative_population": 0.2641868554151306
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]