[
  {
    "molid": "mol8118",
    "smiles": "CCC(C)Nc1nc(C)c2nc(C)c(C)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](C)Nc1nc(C)c2nc(C)c(C)nc2n1",
        "std_free_energy": -6.986250400543213,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H](C)Nc1nc2nc(C)c(C)nc2c(C)[nH+]1",
        "std_free_energy": -2.29034686088562,
        "relative_population": 0.23551152705130274
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@H](C)Nc1nc(C)c2nc(C)c(C)nc2[nH+]1",
        "std_free_energy": -1.8929557800292969,
        "relative_population": 0.1582805004860043
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[C@@H](C)Nc1nc(C)c2[nH+]c(C)c(C)nc2n1",
        "std_free_energy": -2.2317779064178467,
        "relative_population": 0.22211403139520933
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[C@@H](C)Nc1nc(C)c2nc(C)c(C)[nH+]c2n1",
        "std_free_energy": -2.047657012939453,
        "relative_population": 0.18476227734534556
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC[C@@H](C)[NH2+]c1nc(C)c2nc(C)c(C)nc2n1",
        "std_free_energy": -2.1235570907592773,
        "relative_population": 0.199331663722138
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]