[
  {
    "molid": "mol29931",
    "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1",
        "std_free_energy": -3.1439661979675293,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc([NH3+])cc2)CC1",
        "std_free_energy": -5.362207412719727,
        "relative_population": 0.05497957037082503
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1",
        "std_free_energy": -8.203988075256348,
        "relative_population": 0.9426945630499745
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc([NH3+])cc2)CC1",
        "std_free_energy": -1.2562650442123413,
        "relative_population": 0.9147753966351587
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCOC(=[OH+])C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1",
        "std_free_energy": 1.11741042137146,
        "relative_population": 0.08520014207673435
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]