[
  {
    "molid": "mol7157",
    "smiles": "CNc1nc(N(C)C)ncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(N(C)C)ncc1Br",
        "std_free_energy": -6.423343658447266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc([NH+](C)C)ncc1Br",
        "std_free_energy": -3.059030532836914,
        "relative_population": 0.514981183121343
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(N(C)C)ncc1Br",
        "std_free_energy": -1.4419282674789429,
        "relative_population": 0.10220985452142205
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(N(C)C)[nH+]cc1Br",
        "std_free_energy": -1.7831933498382568,
        "relative_population": 0.14378126898104734
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N(C)C)ncc1Br",
        "std_free_energy": -2.2914795875549316,
        "relative_population": 0.2390276933761876
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]