[
  {
    "molid": "mol31846",
    "smiles": "OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -5.392438888549805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCN1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -8.07590103149414,
        "relative_population": 0.6452892296799495
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCC[NH+]1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -7.472304821014404,
        "relative_population": 0.3528709551375563
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "OCC[NH+]1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -1.2518166303634644,
        "relative_population": 0.9913844195593376
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.443,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]