[
  {
    "molid": "mol26221",
    "smiles": "Cn1cnc(=N)c2ncc(N)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(=N)c2ncc(N)nc21",
        "std_free_energy": -6.651426792144775,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc(=N)c2ncc(N)[nH+]c21",
        "std_free_energy": -3.326167345046997,
        "relative_population": 0.2801071424155961
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc(=N)c2ncc([NH3+])nc21",
        "std_free_energy": -3.216775417327881,
        "relative_population": 0.2510821694140547
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cnc(=[NH2+])c2ncc(N)nc21",
        "std_free_energy": -3.1706886291503906,
        "relative_population": 0.2397731973664553
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc(=N)c2[nH+]cc(N)nc21",
        "std_free_energy": -2.4130609035491943,
        "relative_population": 0.11240020260160066
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(=N)c2ncc(N)nc21",
        "std_free_energy": -2.450064182281494,
        "relative_population": 0.11663728820229315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]