[
  {
    "molid": "mol4767",
    "smiles": "CC1=Nc2c(C)nc(O)nc2NC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1=Nc2c(C)nc(O)nc2NC1",
        "std_free_energy": -6.90468168258667,
        "relative_population": 0.9997946047500562
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2c(C)nc(O)nc2[NH2+]C1",
        "std_free_energy": -0.5466556549072266,
        "relative_population": 0.3259959425340257
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(C)nc(O)nc2NC1",
        "std_free_energy": -0.5122608542442322,
        "relative_population": 0.3149740121816534
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=Nc2c(C)nc(O)[nH+]c2NC1",
        "std_free_energy": 0.2231900840997696,
        "relative_population": 0.15096366761885677
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(O)[nH+]c2C)NC1",
        "std_free_energy": -0.09758149087429047,
        "relative_population": 0.20805672753299553
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c(C)nc([O-])nc2NC1",
        "std_free_energy": 1.5480868816375732,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=Nc2c(C)nc([O-])nc2[N-]C1",
        "std_free_energy": 11.760917663574219,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]