[
  {
    "molid": "mol385",
    "smiles": "Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2",
        "std_free_energy": -3.4387497901916504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2",
        "std_free_energy": -5.714744567871094,
        "relative_population": 0.10809444604592039
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2",
        "std_free_energy": -7.825099468231201,
        "relative_population": 0.8919055539540796
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=[NH+]c1ccccc1O2",
        "std_free_energy": -1.8670941591262817,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]