[
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    "molid": "mol32499",
    "smiles": "O=c1nc(NO)ccn1C1OC(CO)C(O)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O",
        "std_free_energy": -7.4655256271362305,
        "relative_population": 0.9999997477748827
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH+]c(NO)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O",
        "std_free_energy": 1.8364498615264893,
        "relative_population": 0.5751704931400032
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1[OH2+]",
        "std_free_energy": 3.5323760509490967,
        "relative_population": 0.10550309798092594
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=c1nc([NH2+]O)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O",
        "std_free_energy": 3.0037624835968018,
        "relative_population": 0.17899428618648686
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2ccc(NO)nc2=[OH+])[C@H](O)[C@H]1O",
        "std_free_energy": 3.9284284114837646,
        "relative_population": 0.07100057365797267
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=c1nc(NO)ccn1[C@@H]1O[C@H](C[OH2+])[C@H](O)[C@H]1O",
        "std_free_energy": 4.038671493530273,
        "relative_population": 0.06358927821770034
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]