[
  {
    "molid": "mol5530",
    "smiles": "CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)[O-])=C3C",
        "std_free_energy": -3.2042720317840576,
        "relative_population": 0.07885667244776859
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C",
        "std_free_energy": -5.602208137512207,
        "relative_population": 0.8674588170872592
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)[O-])=C3C",
        "std_free_energy": -2.8197646141052246,
        "relative_population": 0.05368451046497222
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C",
        "std_free_energy": 2.3316125869750977,
        "relative_population": 0.5181809980459087
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C",
        "std_free_energy": 2.404409646987915,
        "relative_population": 0.481799252300464
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C",
        "std_free_energy": 13.311075210571289,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]