[
  {
    "molid": "mol11902",
    "smiles": "Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1",
        "std_free_energy": -5.680400848388672,
        "relative_population": 0.9999822189688693
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1ccc([NH+]=Nc2nc3ccccc3s2)c(O)c1",
        "std_free_energy": 8.154003143310547,
        "relative_population": 0.2335090508846351
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Oc1ccc(N=[NH+]c2nc3ccccc3s2)c(O)c1",
        "std_free_energy": 8.265750885009766,
        "relative_population": 0.20882009597685033
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "Oc1ccc(N=Nc2[nH+]c3ccccc3s2)c(O)c1",
        "std_free_energy": 7.2934136390686035,
        "relative_population": 0.5521448064601702
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1cc(O)ccc1N=Nc1nc2ccccc2s1",
        "std_free_energy": -2.941879987716675,
        "relative_population": 0.31499550270189863
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[O-]c1ccc(N=Nc2nc3ccccc3s2)c(O)c1",
        "std_free_energy": -3.7186992168426514,
        "relative_population": 0.6849717460113931
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc(N=Nc2nc3ccccc3s2)c([O-])c1",
        "std_free_energy": 6.572854042053223,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.27,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]