[
  {
    "molid": "mol11896",
    "smiles": "Oc1c(N=Nc2nccs2)ccc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1c(N=Nc2nccs2)ccc2ccccc12",
        "std_free_energy": -6.708232402801514,
        "relative_population": 0.9999990159198033
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1c(N=Nc2[nH+]ccs2)ccc2ccccc12",
        "std_free_energy": 6.906266212463379,
        "relative_population": 0.20063034544150488
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1c(N=[NH+]c2nccs2)ccc2ccccc12",
        "std_free_energy": 5.663780212402344,
        "relative_population": 0.695026613429226
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1c([NH+]=Nc2nccs2)ccc2ccccc12",
        "std_free_energy": 7.591090679168701,
        "relative_population": 0.10115355115110938
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[O-]c1c([NH+]=[NH+]c2[nH+]ccs2)ccc2ccccc12",
        "std_free_energy": 13.31446647644043,
        "relative_population": 0.4881867240250958
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Oc1c([NH+]=[NH+]c2nccs2)ccc2ccccc12",
        "std_free_energy": 13.36209774017334,
        "relative_population": 0.4654788683704704
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1c(N=Nc2nccs2)ccc2ccccc12",
        "std_free_energy": -2.3969812393188477,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.88,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]