[
  {
    "molid": "mol4382",
    "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12",
        "std_free_energy": 0.062445953488349915,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -8.345235824584961,
        "relative_population": 0.6599395473832614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12",
        "std_free_energy": -7.254144668579102,
        "relative_population": 0.22164058423196334
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -6.627324104309082,
        "relative_population": 0.11841986838477521
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12",
        "std_free_energy": -12.092470169067383,
        "relative_population": 0.20044271859840834
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -13.47599983215332,
        "relative_population": 0.7995572814015894
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 9.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.76,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]