[
  {
    "molid": "mol4384",
    "smiles": "CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC[C@H](C)Nc1c(C)cnc2cc(Cl)ccc12",
        "std_free_energy": -8.420623779296875,
        "relative_population": 0.6639402924355838
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12",
        "std_free_energy": -7.372949600219727,
        "relative_population": 0.23287877642561935
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -6.558915615081787,
        "relative_population": 0.10318093113879678
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -12.362251281738281,
        "relative_population": 0.6122752585123491
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12",
        "std_free_energy": -11.905364990234375,
        "relative_population": 0.3877247414876441
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.28,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.28999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]