[
  {
    "molid": "mol4081",
    "smiles": "CN(C)c1ccnc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccnc(N)n1",
        "std_free_energy": -5.005242824554443,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccnc(N)[nH+]1",
        "std_free_energy": -6.121602535247803,
        "relative_population": 0.10966947375764893
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccnc(N)n1",
        "std_free_energy": -6.53275203704834,
        "relative_population": 0.1654419801341677
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccnc([NH3+])n1",
        "std_free_energy": -7.482946872711182,
        "relative_population": 0.4278682819689715
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1cc[nH+]c(N)n1",
        "std_free_energy": -7.117931842803955,
        "relative_population": 0.2970202641392119
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]