[
  {
    "molid": "mol17902",
    "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H](NCCF)CC2)c1-c1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H](NCCF)CC2)c1-c1nc2ccccc2[nH]1",
        "std_free_energy": -4.772892951965332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H]([NH2+]CCF)CC2)c1-c1nc2ccccc2[nH]1",
        "std_free_energy": -8.399087905883789,
        "relative_population": 0.7201436592382524
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H](NCCF)CC2)c1-c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -5.877020835876465,
        "relative_population": 0.057822828174394575
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1[nH]ccc([NH2+][C@H]2CC[C@@H](NCCF)CC2)c1-c1nc2ccccc2[nH]1",
        "std_free_energy": -7.222465515136719,
        "relative_population": 0.22203351258735307
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]