[
  {
    "molid": "mol20287",
    "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2",
        "std_free_energy": -3.342794418334961,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2",
        "std_free_energy": -8.758124351501465,
        "relative_population": 0.895056708035202
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCC[NH2+]2",
        "std_free_energy": -6.614657402038574,
        "relative_population": 0.10494329196479804
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]