[
  {
    "molid": "mol29748",
    "smiles": "Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)n[nH]c2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)n[nH]c2n1",
        "std_free_energy": -6.3053154945373535,
        "relative_population": 0.9674307981035658
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)[nH+][nH]c2n1",
        "std_free_energy": 1.3392670154571533,
        "relative_population": 0.18579914879426654
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1cc(C)c2c(/N=[NH+]/c3ccc(O)cc3O)n[nH]c2n1",
        "std_free_energy": 1.4677468538284302,
        "relative_population": 0.16339758566372206
      },
      {
        "id": "1_15",
        "charge": 1,
        "smiles": "Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)n[nH]c2[nH+]1",
        "std_free_energy": 0.3136793375015259,
        "relative_population": 0.5181443767525092
      },
      {
        "id": "1_17",
        "charge": 1,
        "smiles": "Cc1cc(C)c2c(/[NH+]=N/c3ccc(O)cc3O)n[nH]c2n1",
        "std_free_energy": 1.6774791479110718,
        "relative_population": 0.1324829704968594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]