[
  {
    "molid": "mol20053",
    "smiles": "C1=C(c2cccnc2)NCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=C(c2cccnc2)NCC1",
        "std_free_energy": -1.7890487909317017,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=C(c2ccc[nH+]c2)NCC1",
        "std_free_energy": -6.094969749450684,
        "relative_population": 0.09815147646059053
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1=C(c2cccnc2)[NH2+]CC1",
        "std_free_energy": -8.312904357910156,
        "relative_population": 0.9018485235394094
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]