[
  {
    "molid": "mol2811",
    "smiles": "CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1",
        "std_free_energy": -5.946007251739502,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNC(=O)OC1CCN(c2[nH+]ncc3cc(OC)c(OC)cc23)CC1",
        "std_free_energy": -0.8517637848854065,
        "relative_population": 0.16351513470520895
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC(=O)OC1CC[NH+](c2nncc3cc(OC)c(OC)cc23)CC1",
        "std_free_energy": -2.3240206241607666,
        "relative_population": 0.7127725692583212
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNC(=O)OC1CCN(c2n[nH+]cc3cc(OC)c(OC)cc23)CC1",
        "std_free_energy": -0.5728169083595276,
        "relative_population": 0.12371229603646981
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]