[
  {
    "molid": "mol4176",
    "smiles": "CN(C)c1ccncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccncn1",
        "std_free_energy": -5.6045241355896,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cc[nH+]cn1",
        "std_free_energy": -4.396839618682861,
        "relative_population": 0.3887554219259377
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccncn1",
        "std_free_energy": -3.972672462463379,
        "relative_population": 0.25436830953103484
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccnc[nH+]1",
        "std_free_energy": -4.311278343200684,
        "relative_population": 0.3568762685430274
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.34999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]