{
  "PC_Compounds": [
    {
      "id": {
        "id": {
          "cid": 5280489
        }
      },
      "atoms": {
        "aid": [
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86,
          87,
          88,
          89,
          90,
          91,
          92,
          93,
          94,
          95,
          96
        ],
        "element": [
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1
        ]
      },
      "bonds": {
        "aid1": [
          1,
          1,
          1,
          1,
          2,
          2,
          2,
          2,
          3,
          3,
          3,
          4,
          4,
          4,
          5,
          5,
          5,
          6,
          6,
          6,
          7,
          7,
          8,
          8,
          9,
          9,
          9,
          10,
          10,
          10,
          11,
          12,
          13,
          13,
          13,
          14,
          14,
          14,
          15,
          15,
          15,
          16,
          16,
          16,
          17,
          17,
          18,
          18,
          19,
          19,
          19,
          20,
          20,
          20,
          21,
          21,
          22,
          22,
          23,
          23,
          24,
          24,
          25,
          25,
          25,
          26,
          26,
          26,
          27,
          27,
          28,
          28,
          29,
          29,
          30,
          30,
          31,
          31,
          32,
          32,
          33,
          33,
          34,
          34,
          35,
          35,
          35,
          36,
          36,
          36,
          37,
          37,
          38,
          38,
          39,
          39,
          40
        ],
        "aid2": [
          3,
          7,
          13,
          14,
          4,
          8,
          15,
          16,
          5,
          41,
          42,
          6,
          43,
          44,
          9,
          45,
          46,
          10,
          47,
          48,
          11,
          17,
          12,
          18,
          11,
          49,
          50,
          12,
          51,
          52,
          19,
          20,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          21,
          65,
          22,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          23,
          73,
          24,
          74,
          25,
          27,
          26,
          28,
          75,
          76,
          77,
          78,
          79,
          80,
          29,
          81,
          30,
          82,
          31,
          83,
          32,
          84,
          33,
          85,
          34,
          86,
          35,
          37,
          36,
          38,
          87,
          88,
          89,
          90,
          91,
          92,
          39,
          93,
          40,
          94,
          40,
          95,
          96
        ],
        "order": [
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          1,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          1,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          1,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          1,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          1,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          1,
          1
        ]
      },
      "stereo": [
        {
          "planar": {
            "left": 17,
            "ltop": 7,
            "lbottom": 65,
            "right": 21,
            "rtop": 73,
            "rbottom": 23,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 18,
            "ltop": 8,
            "lbottom": 66,
            "right": 22,
            "rtop": 74,
            "rbottom": 24,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 23,
            "ltop": 21,
            "lbottom": 25,
            "right": 27,
            "rtop": 81,
            "rbottom": 29,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 24,
            "ltop": 22,
            "lbottom": 26,
            "right": 28,
            "rtop": 82,
            "rbottom": 30,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 29,
            "ltop": 27,
            "lbottom": 83,
            "right": 31,
            "rtop": 85,
            "rbottom": 33,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 30,
            "ltop": 28,
            "lbottom": 84,
            "right": 32,
            "rtop": 86,
            "rbottom": 34,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 33,
            "ltop": 31,
            "lbottom": 35,
            "right": 37,
            "rtop": 93,
            "rbottom": 39,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 34,
            "ltop": 32,
            "lbottom": 36,
            "right": 38,
            "rtop": 94,
            "rbottom": 40,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 39,
            "ltop": 37,
            "lbottom": 95,
            "right": 40,
            "rtop": 96,
            "rbottom": 38,
            "parity": 2,
            "type": 1
          }
        }
      ],
      "coords": [
        {
          "type": [
            2,
            5,
            10
          ],
          "aid": [
            1,
            2,
            3,
            4,
            5,
            6,
            7,
            8,
            9,
            10,
            11,
            12,
            13,
            14,
            15,
            16,
            17,
            18,
            19,
            20,
            21,
            22,
            23,
            24,
            25,
            26,
            27,
            28,
            29,
            30,
            31,
            32,
            33,
            34,
            35,
            36,
            37,
            38,
            39,
            40,
            41,
            42,
            43,
            44,
            45,
            46,
            47,
            48,
            49,
            50,
            51,
            52,
            53,
            54,
            55,
            56,
            57,
            58,
            59,
            60,
            61,
            62,
            63,
            64,
            65,
            66,
            67,
            68,
            69,
            70,
            71,
            72,
            73,
            74,
            75,
            76,
            77,
            78,
            79,
            80,
            81,
            82,
            83,
            84,
            85,
            86,
            87,
            88,
            89,
            90,
            91,
            92,
            93,
            94,
            95,
            96
          ],
          "conformers": [
            {
              "x": [
                -12.8901,
                12.8997,
                -14.2559,
                13.9687,
                -14.1325,
                14.2584,
                -11.7656,
                11.7051,
                -13.1937,
                12.9914,
                -11.9254,
                11.7507,
                -12.5294,
                -13.1074,
                13.5556,
                12.4673,
                -10.5162,
                10.5386,
                -10.9033,
                10.6162,
                -9.3101,
                9.2794,
                -8.0143,
                8.0576,
                -8.0214,
                8.2067,
                -6.8238,
                6.8152,
                -5.4906,
                5.5378,
                -4.3789,
                4.3476,
                -2.9988,
                3.0244,
                -2.7772,
                2.9783,
                -1.9244,
                1.9379,
                -0.52,
                0.5427,
                -14.9809,
                -14.678,
                14.9007,
                13.6261,
                -15.118,
                -13.7657,
                15.0309,
                14.6555,
                -12.9377,
                -13.7245,
                13.1799,
                12.7999,
                -13.3418,
                -11.634,
                -12.3301,
                -12.2784,
                -14.0093,
                -13.2289,
                12.8973,
                13.8132,
                14.4766,
                13.3367,
                11.9395,
                11.8023,
                -10.594,
                10.735,
                -11.4085,
                -10.343,
                -10.2131,
                10.0172,
                11.0083,
                9.9808,
                -9.2338,
                9.0889,
                -7.0523,
                -8.5673,
                -8.5251,
                8.7409,
                7.2876,
                8.7877,
                -6.844,
                6.7362,
                -5.3867,
                5.5437,
                -4.4832,
                4.3471,
                -3.275,
                -3.2048,
                -1.7457,
                3.4831,
                1.9677,
                3.4696,
                -2.1061,
                2.0859,
                -0.2764,
                0.3341
              ],
              "y": [
                -0.8145,
                0.441,
                -0.0801,
                -0.5754,
                1.4021,
                -1.6458,
                -0.011,
                -0.2704,
                2.0628,
                -2.4292,
                1.2838,
                -1.5779,
                -1.027,
                -2.1999,
                1.4186,
                1.2391,
                -0.7258,
                0.5604,
                2.1251,
                -2.364,
                -0.1674,
                0.1212,
                -0.8203,
                0.8903,
                -2.2597,
                2.3079,
                -0.2163,
                0.3903,
                -0.7696,
                1.0456,
                -0.0528,
                0.4561,
                -0.5222,
                1.0661,
                -1.9381,
                2.4996,
                0.254,
                0.305,
                -0.0913,
                0.6895,
                -0.5336,
                -0.1942,
                -0.0578,
                -1.0679,
                1.8792,
                1.5561,
                -2.3289,
                -1.1947,
                3.0589,
                2.2123,
                -3.0184,
                -3.1441,
                -1.5315,
                -1.6498,
                -0.0788,
                -2.8883,
                -2.6823,
                -2.1122,
                2.2601,
                0.9231,
                1.8465,
                1.6674,
                0.5977,
                2.0723,
                -1.7437,
                1.5667,
                2.7969,
                2.7487,
                1.5415,
                -2.8518,
                -3.1587,
                -1.7688,
                0.8426,
                -0.8649,
                -2.7392,
                -2.8803,
                -2.3381,
                2.9103,
                2.8471,
                2.3189,
                0.8237,
                -0.642,
                -1.7974,
                2.0792,
                0.9825,
                -0.5839,
                -2.0922,
                -2.644,
                -2.2497,
                3.1529,
                2.8941,
                2.6034,
                1.2785,
                -0.7259,
                -1.104,
                1.7091
              ],
              "z": [
                -0.5076,
                0.6411,
                -0.4187,
                1.1283,
                -0.7232,
                0.0914,
                0.1873,
                -0.0369,
                0.2749,
                -0.2171,
                0.56,
                -0.3966,
                -1.9959,
                0.1487,
                -0.3613,
                1.8955,
                0.3915,
                -0.2876,
                1.289,
                -1.0125,
                0.2,
                -0.1333,
                0.3882,
                -0.3702,
                0.8498,
                -0.8682,
                0.1826,
                -0.1964,
                0.3389,
                -0.3959,
                0.0989,
                -0.1936,
                0.2249,
                -0.3595,
                0.6986,
                -0.8248,
                -0.033,
                -0.1059,
                0.054,
                -0.2053,
                -1.1065,
                0.5896,
                1.3881,
                2.0491,
                -0.6708,
                -1.7445,
                0.4631,
                -0.8253,
                -0.1072,
                1.2241,
                -1.1229,
                0.5935,
                -2.5315,
                -2.1064,
                -2.507,
                -0.0477,
                -0.2474,
                1.2346,
                -0.6035,
                -1.3038,
                0.0515,
                2.4081,
                2.611,
                1.6424,
                0.7546,
                -0.6416,
                1.9939,
                0.5854,
                1.9032,
                -0.2374,
                -1.6589,
                -1.6729,
                -0.1967,
                0.2815,
                0.9778,
                0.1289,
                1.8208,
                -0.1238,
                -1.0927,
                -1.7983,
                -0.1458,
                0.1473,
                0.6561,
                -0.714,
                -0.2248,
                0.1336,
                1.6638,
                -0.0234,
                0.8542,
                -0.1041,
                -0.9455,
                -1.799,
                -0.3592,
                0.2177,
                0.3568,
                -0.5157
              ],
              "data": [
                {
                  "urn": {
                    "label": "Conformer",
                    "name": "ID",
                    "datatype": 11,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2009.12.11"
                  },
                  "value": {
                    "sval": "005092E900000001"
                  }
                },
                {
                  "urn": {
                    "label": "Energy",
                    "name": "MMFF94 NoEstat",
                    "datatype": 7,
                    "version": "1.7.2",
                    "software": "Szybki",
                    "source": "openeye.com",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 107.3745
                  }
                },
                {
                  "urn": {
                    "label": "Feature",
                    "name": "Self Overlap",
                    "datatype": 7,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 40.601
                  }
                },
                {
                  "urn": {
                    "label": "Fingerprint",
                    "name": "Shape",
                    "datatype": 2,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "slist": [
                      "12013929 2 18335422383153138297",
                      "12559415 90 18060138726633780057",
                      "14251920 1 18335138695693295840",
                      "14251920 17 10375870775299229502",
                      "15061470 23 18343022207034222081",
                      "15274700 256 18131351904611325857",
                      "15343295 20 18201720666369187464",
                      "15343295 29 18261108566355856085",
                      "16728433 110 18273214232005797408",
                      "20580484 106 18131350804988421065",
                      "21057603 130 12103842355572574833",
                      "22082593 10 17418377991599697928",
                      "23581129 1 18409448098129516901",
                      "3092352 35 18409730695396029903",
                      "3991529 128 11025796500682120577",
                      "54131252 152 17989205976584578239",
                      "57828716 42 11167938066256400645",
                      "9663363 56 16702023084157593288"
                    ]
                  }
                },
                {
                  "urn": {
                    "label": "Shape",
                    "name": "Multipoles",
                    "datatype": 8,
                    "version": "1.8.3",
                    "software": "OEShape",
                    "source": "openeye.com",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fvec": [
                      823.18,
                      96.17,
                      2.28,
                      1.06,
                      3.29,
                      0.23,
                      0.02,
                      10.93,
                      1.86,
                      -0.93,
                      -0.09,
                      0.07,
                      -0.07,
                      -0.22
                    ]
                  }
                },
                {
                  "urn": {
                    "label": "Shape",
                    "name": "Self Overlap",
                    "datatype": 7,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 1665.583
                  }
                },
                {
                  "urn": {
                    "label": "Shape",
                    "name": "Volume",
                    "datatype": 7,
                    "version": "1.8.3",
                    "software": "OEShape",
                    "source": "openeye.com",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 477.9
                  }
                }
              ]
            }
          ],
          "data": [
            {
              "urn": {
                "label": "Conformer",
                "name": "RMSD",
                "datatype": 7,
                "release": "2009.12.11"
              },
              "value": {
                "fval": 1.2
              }
            },
            {
              "urn": {
                "label": "Diverse Conformer",
                "name": "ID List",
                "datatype": 6,
                "release": "2012.02.08"
              },
              "value": {
                "ivec": [
                  1,
                  28,
                  7,
                  40,
                  17,
                  35,
                  41,
                  14,
                  3,
                  16,
                  36,
                  15,
                  19,
                  4,
                  45,
                  46,
                  9,
                  18,
                  34,
                  43,
                  20,
                  21,
                  27,
                  32,
                  48,
                  38,
                  44,
                  37,
                  11,
                  30,
                  6,
                  47,
                  12,
                  29,
                  24,
                  25,
                  42,
                  2,
                  33,
                  39,
                  23,
                  26,
                  5,
                  10,
                  31,
                  22,
                  8,
                  13
                ]
              }
            }
          ]
        }
      ],
      "props": [
        {
          "urn": {
            "label": "Charge",
            "name": "MMFF94 Partial",
            "datatype": 2,
            "version": "1.9.0",
            "software": "OEChem",
            "source": "openeye.com",
            "release": "2012.11.26"
          },
          "value": {
            "slist": [
              "46",
              "1 0.14",
              "10 0.14",
              "11 -0.28",
              "12 -0.28",
              "17 -0.15",
              "18 -0.15",
              "19 0.14",
              "2 0.14",
              "20 0.14",
              "21 -0.15",
              "22 -0.15",
              "23 -0.14",
              "24 -0.14",
              "25 0.14",
              "26 0.14",
              "27 -0.15",
              "28 -0.15",
              "29 -0.15",
              "30 -0.15",
              "31 -0.15",
              "32 -0.15",
              "33 -0.14",
              "34 -0.14",
              "35 0.14",
              "36 0.14",
              "37 -0.15",
              "38 -0.15",
              "39 -0.15",
              "40 -0.15",
              "65 0.15",
              "66 0.15",
              "7 -0.14",
              "73 0.15",
              "74 0.15",
              "8 -0.14",
              "81 0.15",
              "82 0.15",
              "83 0.15",
              "84 0.15",
              "85 0.15",
              "86 0.15",
              "9 0.14",
              "93 0.15",
              "94 0.15",
              "95 0.15",
              "96 0.15"
            ]
          }
        },
        {
          "urn": {
            "label": "Count",
            "name": "Effective Rotor",
            "datatype": 7,
            "version": "1.9.0",
            "software": "OEChem",
            "source": "ncbi.nlm.nih.gov",
            "release": "2012.11.26"
          },
          "value": {
            "fval": 11.6
          }
        },
        {
          "urn": {
            "label": "Features",
            "name": "Pharmacophore",
            "datatype": 2,
            "parameters": "ImplicitMillsDean merged",
            "version": "1.8.3",
            "software": "OEShape",
            "source": "openeye.com",
            "release": "2012.11.26"
          },
          "value": {
            "slist": [
              "8",
              "1 25 hydrophobe",
              "1 26 hydrophobe",
              "1 35 hydrophobe",
              "1 36 hydrophobe",
              "3 1 13 14 hydrophobe",
              "3 2 15 16 hydrophobe",
              "6 1 3 5 7 9 11 rings",
              "6 2 4 6 8 10 12 rings"
            ]
          }
        }
      ],
      "count": {
        "heavy_atom": 40,
        "atom_chiral": 0,
        "atom_chiral_def": 0,
        "atom_chiral_undef": 0,
        "bond_chiral": 9,
        "bond_chiral_def": 9,
        "bond_chiral_undef": 0,
        "isotope_atom": 0,
        "covalent_unit": 1,
        "tautomers": 1
      }
    }
  ]
}
