[
  {
    "molid": "mol25142",
    "smiles": "C(=C/c1cccc(/C=C/c2ccccn2)n1)\\c1ccccn1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(=C/c1cccc(/C=C/c2cccc[nH+]2)n1)\\c1ccccn1",
        "std_free_energy": -3.0128235816955566,
        "relative_population": 0.5886167189401202
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C(=C/c1cccc(/C=C/c2ccccn2)[nH+]1)\\c1ccccn1",
        "std_free_energy": -2.654573678970337,
        "relative_population": 0.4113832810598797
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\\c1ccccn1",
        "std_free_energy": 4.199794769287109,
        "relative_population": 0.229812643657782
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C(=C/c1cccc[nH+]1)\\c1cccc(/C=C/c2cccc[nH+]2)n1",
        "std_free_energy": 2.9904253482818604,
        "relative_population": 0.7701873563422179
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\\c1cccc[nH+]1",
        "std_free_energy": 8.507974624633789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.1,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.9,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]