[
  {
    "molid": "mol4999",
    "smiles": "CCN(CC)CCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.125198364257812,
        "relative_population": 0.6069345926619727
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -7.234434127807617,
        "relative_population": 0.24905077559188446
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -6.686692237854004,
        "relative_population": 0.14401463174614268
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -10.115586280822754,
        "relative_population": 0.46270799727178785
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -10.265031814575195,
        "relative_population": 0.5372920027281278
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1999998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]