[
  {
    "molid": "mol4399",
    "smiles": "CCN(CC)CCCC(C)Nc1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCC[C@@H](C)Nc1ccnc2ccccc12",
        "std_free_energy": 0.4244585633277893,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12",
        "std_free_energy": -8.114973068237305,
        "relative_population": 0.7246190701911067
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12",
        "std_free_energy": -6.55507230758667,
        "relative_population": 0.15228371631418192
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12",
        "std_free_energy": -6.342301368713379,
        "relative_population": 0.12309721349471135
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12",
        "std_free_energy": -14.085073471069336,
        "relative_population": 0.73888459151822
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12",
        "std_free_energy": -13.044894218444824,
        "relative_population": 0.26111540848177883
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5150003,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.85000038146973,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]