[
  {
    "molid": "mol4997",
    "smiles": "CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": 0.26939189434051514,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -7.7331767082214355,
        "relative_population": 0.2509309166465212
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.716353416442871,
        "relative_population": 0.6707217537561854
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -6.569150924682617,
        "relative_population": 0.07834732959729344
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -11.756448745727539,
        "relative_population": 0.3095776720283874
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -12.55854320526123,
        "relative_population": 0.6904223279716077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.03,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.02999973297119,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]