[
  {
    "molid": "mol2858",
    "smiles": "COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1",
        "std_free_energy": -5.34903621673584,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([NH+]2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1",
        "std_free_energy": -5.903678894042969,
        "relative_population": 0.2688565662107121
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)[nH+]c32)c(C)c1",
        "std_free_energy": -6.864023208618164,
        "relative_population": 0.7024135554224398
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]