[
  {
    "molid": "mol19934",
    "smiles": "C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12",
        "std_free_energy": -2.9674885272979736,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](N)CNc1nc(-c2ccncc2)cc2c[nH+]ccc12",
        "std_free_energy": -6.553041934967041,
        "relative_population": 0.056492782633989755
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](N)C[NH2+]c1nc(-c2ccncc2)cc2cnccc12",
        "std_free_energy": -7.356273174285889,
        "relative_population": 0.1261339110014486
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])CNc1nc(-c2ccncc2)cc2cnccc12",
        "std_free_energy": -9.096590995788574,
        "relative_population": 0.7188566400153515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]