[
  {
    "molid": "mol20485",
    "smiles": "Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1ccc(N2CC[NH+](Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1",
        "std_free_energy": -6.220026016235352,
        "relative_population": 0.9866997653289774
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Fc1ccc(N2CC[NH+](Cc3ccn4c(CC5CC5)[nH+]nc4c3C(F)(F)F)CC2)c(F)c1",
        "std_free_energy": 5.336184501647949,
        "relative_population": 0.09815736063756506
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Fc1ccc(N2CC[NH+](Cc3ccn4c(CC5CC5)n[nH+]c4c3C(F)(F)F)CC2)c(F)c1",
        "std_free_energy": 5.633224010467529,
        "relative_population": 0.07293235756271527
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Fc1ccc([NH+]2CC[NH+](Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1",
        "std_free_energy": 3.2052197456359863,
        "relative_population": 0.8267783710916768
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]