[
  {
    "molid": "mol17085",
    "smiles": "CC1=NC(c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+][C@@](c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N",
        "std_free_energy": -2.0767669677734375,
        "relative_population": 0.2828073129364822
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=N[C@@](c2cccc(-c3cccnc3)c2)(C2CCCCC2)[NH+]=C1N",
        "std_free_energy": -2.0296454429626465,
        "relative_population": 0.26979010503537776
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=N[C@@](c2cccc(-c3ccc[nH+]c3)c2)(C2CCCCC2)N=C1N",
        "std_free_energy": -2.5354599952697754,
        "relative_population": 0.44740258202814
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1=N[C@@](c2cccc(-c3ccc[nH+]c3)c2)(C2CCCCC2)[NH+]=C1N",
        "std_free_energy": 8.11690616607666,
        "relative_population": 0.06548230734380704
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1=[NH+][C@@](c2cccc(-c3cccnc3)c2)(C2CCCCC2)[NH+]=C1N",
        "std_free_energy": 5.488542079925537,
        "relative_population": 0.907001474148854
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]