[
  {
    "molid": "mol7040",
    "smiles": "Cc1cc(N)nc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)nc(C)n1",
        "std_free_energy": -5.203506946563721,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(N)nc(C)[nH+]1",
        "std_free_energy": -5.38775634765625,
        "relative_population": 0.3739399633172636
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N)[nH+]c(C)n1",
        "std_free_energy": -5.171873569488525,
        "relative_population": 0.3013319498390626
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])nc(C)n1",
        "std_free_energy": -5.246649265289307,
        "relative_population": 0.3247280868436738
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc(N)[nH+]c(C)[nH+]1",
        "std_free_energy": 7.343133926391602,
        "relative_population": 0.9670148065635532
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.935,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.96999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]