[
  {
    "molid": "mol4841",
    "smiles": "Cc1ncnc2c1NCCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncnc2c1NCCN2",
        "std_free_energy": -5.498929023742676,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncnc2c1NCC[NH2+]2",
        "std_free_energy": -3.8274872303009033,
        "relative_population": 0.19427735148682398
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncnc2c1[NH2+]CCN2",
        "std_free_energy": -4.106838226318359,
        "relative_population": 0.25688738056814103
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc[nH+]c2c1NCCN2",
        "std_free_energy": -4.076915740966797,
        "relative_population": 0.24931453587694075
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]cnc2c1NCCN2",
        "std_free_energy": -4.2603840827941895,
        "relative_population": 0.29952073206809415
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.7399998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.73999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]