[
  {
    "molid": "mol15670",
    "smiles": "CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32",
        "std_free_energy": -3.779813528060913,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32",
        "std_free_energy": -8.537837028503418,
        "relative_population": 0.9908019049991195
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32",
        "std_free_energy": 0.6911561489105225,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]