[
  {
    "molid": "mol3988",
    "smiles": "CNc1nccnc1-c1nc(C)cc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nccnc1-c1nc(C)cc(C)n1",
        "std_free_energy": -8.53339958190918,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nccnc1-c1nc(C)cc(C)[nH+]1",
        "std_free_energy": -1.8851673603057861,
        "relative_population": 0.254167944011309
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncc[nH+]c1-c1nc(C)cc(C)n1",
        "std_free_energy": -1.7007923126220703,
        "relative_population": 0.2113721233150285
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1[nH+]ccnc1-c1nc(C)cc(C)n1",
        "std_free_energy": -1.0340739488601685,
        "relative_population": 0.10851645646560674
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1nccnc1-c1nc(C)cc(C)n1",
        "std_free_energy": -2.4014787673950195,
        "relative_population": 0.42594347620805567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]