[
  {
    "molid": "mol2823",
    "smiles": "CCc1ncnc(NC(CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ncnc(N[C@@H](CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br",
        "std_free_energy": -6.51207160949707,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ncnc([NH2+][C@@H](CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br",
        "std_free_energy": -0.629855215549469,
        "relative_population": 0.4258620569824986
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc[nH+]c(N[C@@H](CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br",
        "std_free_energy": 0.16277912259101868,
        "relative_population": 0.19276679568444438
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1[nH+]cnc(N[C@@H](CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br",
        "std_free_energy": -0.5195127725601196,
        "relative_population": 0.381371147333057
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]