[
  {
    "molid": "mol19004",
    "smiles": "CN(Cc1ccc(Cl)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccc(Cl)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -3.9496912956237793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(Cc1ccc(Cl)cc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1",
        "std_free_energy": -7.79984188079834,
        "relative_population": 0.335030534893004
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](Cc1ccc(Cl)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -7.890652656555176,
        "relative_population": 0.3668791316888283
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(Cc1ccc(Cl)cc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -7.683016777038574,
        "relative_population": 0.2980903334181677
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccc(Cl)cc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1",
        "std_free_energy": -11.384903907775879,
        "relative_population": 0.8529980327240005
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccc(Cl)cc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -9.626592636108398,
        "relative_population": 0.14700196727599396
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]