[
  {
    "molid": "mol32228",
    "smiles": "COc1cc(CC2NCCc3c2cc(O)c(O)c3F)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C[C@H]2[NH2+]CCc3c2cc([O-])c(O)c3F)cc(OC)c1OC",
        "std_free_energy": -3.834005832672119,
        "relative_population": 0.4807959418339684
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc(C[C@H]2NCCc3c2cc(O)c(O)c3F)cc(OC)c1OC",
        "std_free_energy": -2.117302179336548,
        "relative_population": 0.08637854207961496
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cc(C[C@H]2[NH2+]CCc3c2cc(O)c([O-])c3F)cc(OC)c1OC",
        "std_free_energy": -3.7288975715637207,
        "relative_population": 0.4328255160864166
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(C[C@H]2NCCc3c2cc(O)c([O-])c3F)cc(OC)c1OC",
        "std_free_energy": 3.027083158493042,
        "relative_population": 0.6048001671066757
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1cc(C[C@H]2NCCc3c2cc([O-])c(O)c3F)cc(OC)c1OC",
        "std_free_energy": 3.4901416301727295,
        "relative_population": 0.38063451232666917
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]