[
  {
    "molid": "mol6076",
    "smiles": "C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[N+](C)(C)c1ccc(C=Nc2ccc(N([O-])O)cc2)cc1",
        "std_free_energy": -3.5583832263946533,
        "relative_population": 0.9981084606927357
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1",
        "std_free_energy": -6.548146724700928,
        "relative_population": 0.9989816325522232
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[N+](C)(C)c1ccc(C=[NH+]c2ccc(N(O)O)cc2)cc1",
        "std_free_energy": 0.17486919462680817,
        "relative_population": 0.7546664834243602
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[N+](C)(C)c1ccc(C=Nc2ccc([NH+](O)O)cc2)cc1",
        "std_free_energy": 1.2985265254974365,
        "relative_population": 0.2453335165756397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.11,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]