[
  {
    "molid": "mol2610",
    "smiles": "Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": -6.485321044921875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2[nH+]n1Cc1ccnc2ccc(Cl)cc12",
        "std_free_energy": 0.6404218077659607,
        "relative_population": 0.31876804724973534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cc[nH+]c2ccc(Cl)cc12",
        "std_free_energy": -0.1190173327922821,
        "relative_population": 0.6812319527502647
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]