[
  {
    "molid": "mol34110",
    "smiles": "COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC",
        "std_free_energy": -7.320897102355957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC",
        "std_free_energy": 2.32116961479187,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]