[
  {
    "molid": "mol7002",
    "smiles": "CN(C)c1ncc(Br)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncc(Br)c(N)n1",
        "std_free_energy": -6.483853340148926,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ncc(Br)c(N)[nH+]1",
        "std_free_energy": -1.487595796585083,
        "relative_population": 0.13219747052464526
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncc(Br)c(N)n1",
        "std_free_energy": -2.9855003356933594,
        "relative_population": 0.5912277651818164
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)c(Br)c[nH+]1",
        "std_free_energy": -1.4331518411636353,
        "relative_population": 0.12519253572908629
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1ncc(Br)c([NH3+])n1",
        "std_free_energy": -1.6231069564819336,
        "relative_population": 0.15138222856445205
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]