[
  {
    "molid": "mol7187",
    "smiles": "CCC(C)Nc1cc(C)nc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](C)Nc1cc(C)nc(C)n1",
        "std_free_energy": -4.190950870513916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H](C)Nc1cc(C)nc(C)[nH+]1",
        "std_free_energy": -5.10894250869751,
        "relative_population": 0.22590817583023012
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@H](C)Nc1cc(C)[nH+]c(C)n1",
        "std_free_energy": -5.613341331481934,
        "relative_population": 0.3741016073254441
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[C@@H](C)[NH2+]c1cc(C)nc(C)n1",
        "std_free_energy": -5.680253982543945,
        "relative_population": 0.39999021684432573
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]