[
  {
    "molid": "mol20897",
    "smiles": "CCN1CCN(c2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1CCN(c2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1",
        "std_free_energy": -4.539507865905762,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN1CC[NH+](c2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1",
        "std_free_energy": -5.243195056915283,
        "relative_population": 0.08271007616293906
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+]1CCN(c2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1",
        "std_free_energy": -7.649277210235596,
        "relative_population": 0.917289923837061
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]