[
  {
    "molid": "mol2618",
    "smiles": "Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1cc(C(=O)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cc[nH+]c2ccc(Cl)cc12",
        "std_free_energy": -5.657962799072266,
        "relative_population": 0.6623401193301892
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": -4.954124450683594,
        "relative_population": 0.32764832425430807
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cc[nH+]c2ccc(Cl)cc12",
        "std_free_energy": 2.2573111057281494,
        "relative_population": 0.6873687926276818
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2[nH+]n1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": 3.045186996459961,
        "relative_population": 0.3126220876961354
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cc(C(=O)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": -8.952550888061523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]