[
  {
    "molid": "mol8076",
    "smiles": "CN(C)c1nc(N)nc2[nH]c(=O)cnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(N)nc2[nH]c(=O)cnc12",
        "std_free_energy": -7.188965797424316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)[nH+]c2[nH]c(=O)cnc12",
        "std_free_energy": -0.7786467671394348,
        "relative_population": 0.20668658057381165
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc(N)nc2[nH]c(=O)cnc12",
        "std_free_energy": -1.3794347047805786,
        "relative_population": 0.37690436441879843
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]c(N)nc2[nH]c(=O)cnc12",
        "std_free_energy": -0.5500657558441162,
        "relative_population": 0.16445262438208388
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH3+])nc2[nH]c(=O)cnc12",
        "std_free_energy": -0.7557905912399292,
        "relative_population": 0.20201609378785432
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc(N)nc2[n-]c(=O)cnc12",
        "std_free_energy": 1.8943744897842407,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]