[
  {
    "molid": "mol7113",
    "smiles": "Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1",
        "std_free_energy": -0.9614570736885071,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(=N)n(C)c(C)c1-c1ccc(N)cc1",
        "std_free_energy": -8.750967979431152,
        "relative_population": 0.28168758924228504
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(=[NH2+])n(C)c(C)c1-c1ccc(N)cc1",
        "std_free_energy": -9.606945037841797,
        "relative_population": 0.6630004544791512
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(=N)n(C)c(C)c1-c1ccc([NH3+])cc1",
        "std_free_energy": -7.1231584548950195,
        "relative_population": 0.05531195627856377
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1nc(=[NH2+])n(C)c(C)c1-c1ccc([NH3+])cc1",
        "std_free_energy": -0.21577194333076477,
        "relative_population": 0.1336340139859179
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+]c(=N)n(C)c(C)c1-c1ccc([NH3+])cc1",
        "std_free_energy": -2.0837366580963135,
        "relative_population": 0.8652941778956031
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]