[
  {
    "molid": "mol2804",
    "smiles": "CCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1",
        "std_free_energy": -6.053101539611816,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]1CCCCN1C(=O)c1c[nH+]c(Nc2ccc(C)nc2)c(Cl)c1",
        "std_free_energy": -1.5450642108917236,
        "relative_population": 0.14104541285695485
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)[nH+]c2)c(Cl)c1",
        "std_free_energy": -3.0131678581237793,
        "relative_population": 0.6122774703892236
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[C@H]1CCCCN1C(=O)c1cnc([NH2+]c2ccc(C)nc2)c(Cl)c1",
        "std_free_energy": -2.104062557220459,
        "relative_population": 0.24667711675382153
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]