[
  {
    "molid": "mol7046",
    "smiles": "CNc1ncnc(N(C)C)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc(N(C)C)c1N",
        "std_free_energy": -5.835780143737793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc(N(C)C)c1N",
        "std_free_energy": -2.774496078491211,
        "relative_population": 0.21111666564244005
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncnc(N(C)C)c1[NH3+]",
        "std_free_energy": -2.578155755996704,
        "relative_population": 0.17348143242131994
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncnc([NH+](C)C)c1N",
        "std_free_energy": -2.749929189682007,
        "relative_population": 0.2059933753136454
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c(N(C)C)c1N",
        "std_free_energy": -2.833207130432129,
        "relative_population": 0.22388263202214354
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc(N(C)C)c1N",
        "std_free_energy": -2.6452796459198,
        "relative_population": 0.18552589460045116
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]