[
  {
    "molid": "mol2582",
    "smiles": "Nc1nc(=O)c2ncn(COCCO)c2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(=O)c2ncn(COCCO)c2[nH]1",
        "std_free_energy": -7.238555908203125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(=O)c2[nH+]cn(COCCO)c2[nH]1",
        "std_free_energy": 3.0092790126800537,
        "relative_population": 0.22347395485784127
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc(=O)c2ncn(COCCO)c2[nH]1",
        "std_free_energy": 3.418433904647827,
        "relative_population": 0.14843393576033234
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH]c2c(ncn2COCCO)c(=O)[nH+]1",
        "std_free_energy": 1.9758870601654053,
        "relative_population": 0.6280921093818264
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(=O)c2ncn(COCCO)c2[n-]1",
        "std_free_energy": -6.037005424499512,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      },
      {
        "pka_value": 2.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]