[
  {
    "molid": "mol20122",
    "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -7.631046295166016,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc[nH+]c32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.6223335266113281,
        "relative_population": 0.2463569949029948
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)[nH+]cnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.46106794476509094,
        "relative_population": 0.28946872630571485
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c([NH2+]CCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.34656447172164917,
        "relative_population": 0.32458606929884415
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2c[nH+]c3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 1.1904184818267822,
        "relative_population": 0.13958820949244613
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]