[
  {
    "molid": "mol4144",
    "smiles": "Cc1c(N)nc(N)nc1O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1c(N)nc(N)nc1O",
        "std_free_energy": -7.448740005493164,
        "relative_population": 0.9931111895745103
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        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(O)nc(N)[nH+]c1N",
        "std_free_energy": -0.7193955779075623,
        "relative_population": 0.2064975906887316
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c([NH3+])nc(N)nc1O",
        "std_free_energy": -1.2451910972595215,
        "relative_population": 0.3493534862926996
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1c(N)nc(N)[nH+]c1O",
        "std_free_energy": 0.27140069007873535,
        "relative_population": 0.07666861837373734
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      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1c(N)nc([NH3+])nc1O",
        "std_free_energy": -1.2954152822494507,
        "relative_population": 0.3673475671377976
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c(N)nc(N)nc1[O-]",
        "std_free_energy": 1.3370375633239746,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.1000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.57999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]