[
  {
    "molid": "mol16134",
    "smiles": "Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1",
        "std_free_energy": -7.302568435668945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)sc1-c1cc[nH+]c(Nc2ccc(N3CCOCC3)cc2)n1",
        "std_free_energy": -1.169142246246338,
        "relative_population": 0.12281589060085443
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1",
        "std_free_energy": -1.3735061883926392,
        "relative_population": 0.15066372276075166
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1",
        "std_free_energy": -1.3619450330734253,
        "relative_population": 0.148931906250326
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)sc1-c1ccnc(Nc2ccc([NH+]3CCOCC3)cc2)n1",
        "std_free_energy": -2.2384564876556396,
        "relative_population": 0.3578094746562265
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)[nH+]1",
        "std_free_energy": -0.8577460646629333,
        "relative_population": 0.0899532623341345
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1nc(N)sc1-c1ccnc([NH2+]c2ccc(N3CCOCC3)cc2)n1",
        "std_free_energy": -1.2246489524841309,
        "relative_population": 0.12982574339770694
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]