[
  {
    "molid": "mol9190",
    "smiles": "O=C1Nc2nn[nH]c2C(NO)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1Nc2nn[nH]c2[C@H](NO)N1",
        "std_free_energy": -6.690865516662598,
        "relative_population": 0.9999996505720233
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1Nc2nn[nH]c2[C@H]([NH2+]O)N1",
        "std_free_energy": 4.284005641937256,
        "relative_population": 0.08562470419671973
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1Nc2[nH+]n[nH]c2[C@H](NO)N1",
        "std_free_energy": 2.750187397003174,
        "relative_population": 0.3969427591830112
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C1Nc2n[nH+][nH]c2[C@H](NO)N1",
        "std_free_energy": 2.4853134155273438,
        "relative_population": 0.5173222916304744
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C1Nc2[nH+][nH+][nH]c2[C@H](NO)N1",
        "std_free_energy": 11.748952865600586,
        "relative_population": 0.9803307710333388
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "O=C1Nc2[nH+][nH+][nH]c2[C@H]([NH2+]O)N1",
        "std_free_energy": 16.50078010559082,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1Nc2nn[n-]c2[C@H](NO)N1",
        "std_free_energy": -5.244388580322266,
        "relative_population": 0.999824886259635
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.43,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]