[
  {
    "molid": "mol7096",
    "smiles": "CNc1c(C)ncnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1c(C)ncnc1N",
        "std_free_energy": -5.474667549133301,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1c(C)ncnc1N",
        "std_free_energy": -3.367809772491455,
        "relative_population": 0.23345997815548614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1c(N)nc[nH+]c1C",
        "std_free_energy": -3.627260208129883,
        "relative_population": 0.3026149176217781
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1c(C)ncnc1[NH3+]",
        "std_free_energy": -3.2432029247283936,
        "relative_population": 0.20610872377860037
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1c(C)nc[nH+]c1N",
        "std_free_energy": -3.4670467376708984,
        "relative_population": 0.2578163804441354
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]