[
  {
    "molid": "mol4877",
    "smiles": "CN(C)c1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc2ncncc2[nH]1",
        "std_free_energy": -6.776053428649902,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": -1.1788464784622192,
        "relative_population": 0.21115636770725082
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1[nH]c2cncnc2[nH+]1",
        "std_free_energy": -1.5545456409454346,
        "relative_population": 0.307445581445669
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc2ncncc2[nH]1",
        "std_free_energy": -1.3712092638015747,
        "relative_population": 0.2559447813938299
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nc2[nH+]cncc2[nH]1",
        "std_free_energy": -1.2443604469299316,
        "relative_population": 0.22545326945325028
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc2ncncc2[n-]1",
        "std_free_energy": 0.5143101215362549,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.7299995,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]