[
  {
    "molid": "mol18456",
    "smiles": "CNc1ccnc(N2CCc3ccccc3C2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccnc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -3.1797351837158203,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc[nH+]c(N2CCc3ccccc3C2)c1",
        "std_free_energy": -9.03720474243164,
        "relative_population": 0.5114034254234292
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccnc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -8.434979438781738,
        "relative_population": 0.2800402820579032
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ccnc([NH+]2CCc3ccccc3C2)c1",
        "std_free_energy": -8.140254974365234,
        "relative_population": 0.2085562925186676
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]