[
  {
    "molid": "mol2590",
    "smiles": "CC[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
        "std_free_energy": -3.6095924377441406,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
        "std_free_energy": -8.776390075683594,
        "relative_population": 0.9503055159880437
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12",
        "std_free_energy": -2.571291923522949,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Jensen"
      }
    ]
  }
]