[
  {
    "molid": "mol7158",
    "smiles": "CNc1ncc(Br)c(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc(Br)c(N(C)C)n1",
        "std_free_energy": -6.406347274780273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(N(C)C)c(Br)c[nH+]1",
        "std_free_energy": -2.00054669380188,
        "relative_population": 0.12970520906297964
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncc(Br)c(N(C)C)[nH+]1",
        "std_free_energy": -2.0976600646972656,
        "relative_population": 0.1429332336688846
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc(Br)c(N(C)C)n1",
        "std_free_energy": -3.2565395832061768,
        "relative_population": 0.455436883742193
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncc(Br)c([NH+](C)C)n1",
        "std_free_energy": -2.74080753326416,
        "relative_population": 0.27192467352594274
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]