[
  {
    "molid": "mol14704",
    "smiles": "COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[nH]1",
        "std_free_energy": -7.250583648681641,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C(N)=O)ccc1-c1nc2c([nH]1)[nH+]cn2C",
        "std_free_energy": -0.9839086532592773,
        "relative_population": 0.5427162652153743
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C(N)=O)ccc1-c1[nH]c2ncn(C)c2[nH+]1",
        "std_free_energy": -0.8126260638237,
        "relative_population": 0.4572837347846258
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[n-]1",
        "std_free_energy": 4.957181453704834,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]