[
  {
    "molid": "mol2775",
    "smiles": "CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1",
        "std_free_energy": -5.837389945983887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CCC(C[NH2+]c2nc3c(s2)CCCc2ccc(F)cc2-3)CC1",
        "std_free_energy": -0.8636578321456909,
        "relative_population": 0.631891480605033
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N1CCC(CNc2[nH+]c3c(s2)CCCc2ccc(F)cc2-3)CC1",
        "std_free_energy": -0.3233179450035095,
        "relative_population": 0.36810851939496697
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]