[
  {
    "molid": "mol7045",
    "smiles": "CNc1nc(N(C)C)ncc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(N(C)C)ncc1N",
        "std_free_energy": -4.737668037414551,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N(C)C)ncc1N",
        "std_free_energy": -3.7379393577575684,
        "relative_population": 0.12557474424254245
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(N(C)C)ncc1N",
        "std_free_energy": -3.831069231033325,
        "relative_population": 0.13783137617223654
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc([NH+](C)C)ncc1N",
        "std_free_energy": -4.517825126647949,
        "relative_population": 0.27390653137798854
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(N(C)C)ncc1[NH3+]",
        "std_free_energy": -4.4815897941589355,
        "relative_population": 0.26415910428057937
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc(N(C)C)[nH+]cc1N",
        "std_free_energy": -4.195969581604004,
        "relative_population": 0.19852824392665314
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]