[
  {
    "molid": "mol19005",
    "smiles": "CN(Cc1ccc(Cl)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccc(Cl)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -3.877112627029419,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(Cc1ccc(Cl)cc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -7.533485412597656,
        "relative_population": 0.3064510218387923
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(Cc1ccc(Cl)cc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12",
        "std_free_energy": -7.569578170776367,
        "relative_population": 0.3177137126308621
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](Cc1ccc(Cl)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -7.737578392028809,
        "relative_population": 0.3758352655303455
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccc(Cl)cc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -10.235363006591797,
        "relative_population": 0.8043074654679614
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccc(Cl)cc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12",
        "std_free_energy": -8.82192611694336,
        "relative_population": 0.1956925345320216
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.44,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]