[
  {
    "molid": "mol14703",
    "smiles": "COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1",
        "std_free_energy": -6.982485771179199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C(N)=O)ccc1-c1[nH]c2cn(C)nc2[nH+]1",
        "std_free_energy": -1.2369707822799683,
        "relative_population": 0.588036111409097
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C(N)=O)ccc1-c1nc2[nH+]n(C)cc2[nH]1",
        "std_free_energy": -0.88111811876297,
        "relative_population": 0.4119638885909031
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[n-]1",
        "std_free_energy": 6.465190887451172,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1cc(C([NH-])=O)ccc1-c1nc2nn(C)cc2[n-]1",
        "std_free_energy": 10.129777908325195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 12.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]