[
  {
    "molid": "mol3513",
    "smiles": "Oc1ccc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(O)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1ccc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(O)c1",
        "std_free_energy": -6.361823558807373,
        "relative_population": 0.999865683931597
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[O-]c1cc(O)ccc1[NH+]=[NH+]c1ccc2c(c1)-c1ccccc1C2",
        "std_free_energy": 7.619142532348633,
        "relative_population": 0.059289890989725424
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccc(N=[NH+]c2ccc3c(c2)-c2ccccc2C3)c(O)c1",
        "std_free_energy": 5.8031816482543945,
        "relative_population": 0.36445376675198277
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1ccc([NH+]=Nc2ccc3c(c2)-c2ccccc2C3)c(O)c1",
        "std_free_energy": 5.37510871887207,
        "relative_population": 0.5591806753213361
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]