[
  {
    "molid": "mol19008",
    "smiles": "CN(Cc1ccccc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccccc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -3.850653648376465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](Cc1ccccc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -7.680112838745117,
        "relative_population": 0.33697804163258704
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12",
        "std_free_energy": -7.6676201820373535,
        "relative_population": 0.33279447696837217
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -7.659876823425293,
        "relative_population": 0.33022748139904073
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccccc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -11.115549087524414,
        "relative_population": 0.8726860829032632
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccccc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12",
        "std_free_energy": -9.190629005432129,
        "relative_population": 0.12731391709672923
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.57,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]