[
  {
    "molid": "mol5532",
    "smiles": "CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C",
        "std_free_energy": -4.231280326843262,
        "relative_population": 0.9608019399951232
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C",
        "std_free_energy": 5.347312927246094,
        "relative_population": 0.47713206549656656
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C",
        "std_free_energy": 5.256724834442139,
        "relative_population": 0.522372749337937
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C",
        "std_free_energy": 14.911115646362305,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]