[
  {
    "molid": "mol25145",
    "smiles": "C(=C/c1nccs1)\\c1cccc(/C=C/c2nccs2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(=C/c1nccs1)\\c1cccc(/C=C/c2nccs2)n1",
        "std_free_energy": -6.634057998657227,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(=C/c1nccs1)\\c1cccc(/C=C/c2[nH+]ccs2)n1",
        "std_free_energy": -0.5524866580963135,
        "relative_population": 0.41436466007100015
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C(=C/c1nccs1)\\c1cccc(/C=C/c2nccs2)[nH+]1",
        "std_free_energy": -0.8984375596046448,
        "relative_population": 0.5856353399289997
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C(=C/c1[nH+]ccs1)\\c1cccc(/C=C/c2[nH+]ccs2)n1",
        "std_free_energy": 7.476090908050537,
        "relative_population": 0.8504183429666211
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C(=C/c1nccs1)\\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1",
        "std_free_energy": 9.213976860046387,
        "relative_population": 0.14958165703337892
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C(=C/c1[nH+]ccs1)\\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1",
        "std_free_energy": 12.761297225952148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.1,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]