[
  {
    "molid": "mol26186",
    "smiles": "NC1=NC2NC=CC2C(N)=N1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=N[C@H]2[NH2+]C=C[C@@H]2C(N)=N1",
        "std_free_energy": -8.104077339172363,
        "relative_population": 0.17393251246863478
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@H]2NC=C[C@@H]2C(N)=[NH+]1",
        "std_free_energy": -9.326408386230469,
        "relative_population": 0.5905169924858634
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=NC(N)=[NH+][C@H]2NC=C[C@H]12",
        "std_free_energy": -8.40733528137207,
        "relative_population": 0.23555049504550182
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC1=N[C@H]2[NH2+]C=C[C@@H]2C(N)=[NH+]1",
        "std_free_energy": 3.3062918186187744,
        "relative_population": 0.11571028806431241
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC1=NC(N)=[NH+][C@H]2[NH2+]C=C[C@H]12",
        "std_free_energy": 1.3230609893798828,
        "relative_population": 0.8407718842006451
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]