[
  {
    "molid": "mol15091",
    "smiles": "CCc1ccc(OC)c(C(=O)NCC2CCCN2CC)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1[O-]",
        "std_free_energy": -3.7351856231689453,
        "relative_population": 0.5866692422380039
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1O",
        "std_free_energy": -3.38497257232666,
        "relative_population": 0.41333075776199607
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1O",
        "std_free_energy": -8.893667221069336,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1[O-]",
        "std_free_energy": 2.8100194931030273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]