[
  {
    "molid": "mol29996",
    "smiles": "Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1",
        "std_free_energy": -5.591109275817871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(C[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1",
        "std_free_energy": -8.298604011535645,
        "relative_population": 0.7286141528682518
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(CN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1",
        "std_free_energy": -7.311001300811768,
        "relative_population": 0.2713858471317481
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cccc(C[NH+]2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1",
        "std_free_energy": 0.882424533367157,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]