[
  {
    "molid": "mol7426",
    "smiles": "Cc1cc(NC(C)CCC(C)C)nc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N[C@@H](C)CCC(C)C)nc(C)n1",
        "std_free_energy": -4.238263130187988,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH2+][C@@H](C)CCC(C)C)nc(C)n1",
        "std_free_energy": -5.23276424407959,
        "relative_population": 0.32912672959123357
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N[C@@H](C)CCC(C)C)nc(C)[nH+]1",
        "std_free_energy": -5.561318874359131,
        "relative_population": 0.45714357187223287
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(N[C@@H](C)CCC(C)C)[nH+]c(C)n1",
        "std_free_energy": -4.8010334968566895,
        "relative_population": 0.21372969853653354
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]