[
  {
    "molid": "mol16787",
    "smiles": "Cc1ccc(-c2nn(CCCCCCCCCCCCn3nc(-c4ccc(C)cc4)sc3=N)c(=N)s2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(-c2nn(CCCCCCCCCCCCn3nc(-c4ccc(C)cc4)sc3=N)c(=N)s2)cc1",
        "std_free_energy": -4.9088029861450195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(-c2nn(CCCCCCCCCCCCn3nc(-c4ccc(C)cc4)sc3=[NH2+])c(=N)s2)cc1",
        "std_free_energy": -5.350366592407227,
        "relative_population": 0.8591927821870733
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(-c2nn(CCCCCCCCCCCCn3[nH+]c(-c4ccc(C)cc4)sc3=N)c(=N)s2)cc1",
        "std_free_energy": -3.541764974594116,
        "relative_population": 0.14080721781292665
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]