[
  {
    "molid": "mol26187",
    "smiles": "NC1=NC2NN=CC2C(N)=N1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=N[C@@H]2[NH2+]N=C[C@@H]2C(N)=N1",
        "std_free_energy": -5.994258403778076,
        "relative_population": 0.20568634084699097
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@@H]2NN=C[C@@H]2C(N)=[NH+]1",
        "std_free_energy": -6.976317882537842,
        "relative_population": 0.5491720991784504
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=NC(N)=[NH+][C@@H]2NN=C[C@H]12",
        "std_free_energy": -5.932816982269287,
        "relative_population": 0.19342908696603928
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC1=N[C@@H]2N[NH+]=C[C@@H]2C(N)=N1",
        "std_free_energy": -4.61360502243042,
        "relative_population": 0.05171247300851933
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC1=N[C@@H]2[NH2+]N=C[C@@H]2C(N)=[NH+]1",
        "std_free_energy": 4.42523193359375,
        "relative_population": 0.05999661549322042
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "NC1=NC(N)=[NH+][C@@H]2[NH2+]N=C[C@H]12",
        "std_free_energy": 4.488987922668457,
        "relative_population": 0.0562908591965216
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "NC1=N[C@@H]2[NH2+][NH+]=C[C@@H]2C(N)=N1",
        "std_free_energy": 1.7769813537597656,
        "relative_population": 0.8477101151595441
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]