[
  {
    "molid": "mol2622",
    "smiles": "Cc1[nH]c(C(=O)NC2CCN(c3cc(-c4nnn[nH]4)cc(Cl)n3)CC2)c(Cl)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH]c(C(=O)NC2CCN(c3cc(-c4nnn[nH]4)cc(Cl)n3)CC2)c(Cl)c1Cl",
        "std_free_energy": -5.681644916534424,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1[nH]c(C(=O)NC2CCN(c3cc(-c4nnn[n-]4)cc(Cl)n3)CC2)c(Cl)c1Cl",
        "std_free_energy": -9.621597290039062,
        "relative_population": 0.9998714703082703
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      }
    ]
  }
]