[
  {
    "molid": "mol26143",
    "smiles": "CCN(CC)CCNc1ccnc2cc(F)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1ccnc2cc(F)ccc12",
        "std_free_energy": -2.383216381072998,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1ccnc2cc(F)ccc12",
        "std_free_energy": -8.006004333496094,
        "relative_population": 0.5239906369899778
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc[nH+]c2cc(F)ccc12",
        "std_free_energy": -7.0952653884887695,
        "relative_population": 0.21076312463990535
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1ccnc2cc(F)ccc12",
        "std_free_energy": -7.325189113616943,
        "relative_population": 0.26524623837011674
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc[nH+]c2cc(F)ccc12",
        "std_free_energy": -12.363274574279785,
        "relative_population": 0.9799401848141982
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]