[
  {
    "molid": "mol4119",
    "smiles": "CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -3.027038335800171,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -7.307638168334961,
        "relative_population": 0.13538960427621147
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -8.664266586303711,
        "relative_population": 0.5257285409239306
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -7.499754905700684,
        "relative_population": 0.16406674340658295
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1",
        "std_free_energy": -6.581974983215332,
        "relative_population": 0.06552903943475946
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1",
        "std_free_energy": -7.093450546264648,
        "relative_population": 0.10928607195851536
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -8.744624137878418,
        "relative_population": 0.4282716367427602
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1",
        "std_free_energy": -6.855776786804199,
        "relative_population": 0.06477438995395585
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -7.864350318908691,
        "relative_population": 0.17759112200252206
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1",
        "std_free_energy": -8.481874465942383,
        "relative_population": 0.3293127765067773
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.0500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]