[
  {
    "molid": "mol26267",
    "smiles": "CNc1ncc2c(n1)N(C)C(C)C(C)=N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc2c(n1)N(C)[C@H](C)C(C)=N2",
        "std_free_energy": -6.06191349029541,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncc2c(n1)[NH+](C)[C@H](C)C(C)=N2",
        "std_free_energy": -3.180943489074707,
        "relative_population": 0.16280860116128576
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc2c(c[nH+]1)N=C(C)[C@@H](C)N2C",
        "std_free_energy": -3.4064176082611084,
        "relative_population": 0.2039856001892617
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncc2c(n1)N(C)[C@H](C)C(C)=[NH+]2",
        "std_free_energy": -3.407700777053833,
        "relative_population": 0.20424751615084635
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncc2c([nH+]1)N(C)[C@H](C)C(C)=N2",
        "std_free_energy": -3.2289624214172363,
        "relative_population": 0.17081724071274448
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc2c(n1)N(C)[C@H](C)C(C)=N2",
        "std_free_energy": -3.641874313354492,
        "relative_population": 0.2581410417858617
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]