[
  {
    "molid": "mol155",
    "smiles": "Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1",
        "std_free_energy": -1.2554373741149902,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1",
        "std_free_energy": -8.842527389526367,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 11.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]