[
  {
    "molid": "mol18143",
    "smiles": "Cc1nc2c3c(c(C(=O)N(C)C)cn2c1CN(C)C)CCC(c1ccccc1)O3",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C[NH+](C)C)CC[C@H](c1ccccc1)O3",
        "std_free_energy": -7.58605432510376,
        "relative_population": 0.7981287790998502
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1CN(C)C)CC[C@H](c1ccccc1)O3",
        "std_free_energy": -6.211414337158203,
        "relative_population": 0.20187122090014978
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1C[NH+](C)C)CC[C@H](c1ccccc1)O3",
        "std_free_energy": -0.5418981313705444,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.09,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]