[
  {
    "molid": "mol4996",
    "smiles": "CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -1.6860780715942383,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -7.204463481903076,
        "relative_population": 0.18814088538068194
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.225560188293457,
        "relative_population": 0.5223238401170263
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -7.635549545288086,
        "relative_population": 0.28953527450229183
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -10.36780834197998,
        "relative_population": 0.8528022863487923
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.61105728149414,
        "relative_population": 0.147197713651123
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6499996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.09999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.05999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]