PC-Compounds ::= {
  {
    id {
      id cid 45747951
    },
    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
      },
      element {
        br,
        s,
        s,
        f,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        24,
        6,
        7,
        8,
        17,
        17,
        24,
        22,
        15,
        13,
        14,
        15,
        16,
        37,
        11,
        12,
        15,
        28,
        13,
        29,
        30,
        14,
        31,
        32,
        33,
        34,
        35,
        36,
        18,
        19,
        38,
        20,
        22,
        23,
        39,
        40,
        41,
        21,
        42,
        24,
        44,
        25,
        26,
        43,
        27,
        45,
        27,
        46,
        47
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 9,
        top 18,
        bottom 19,
        below 38,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        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
        },
        conformers {
          {
            x {
              { 14587, 10, -4 },
              { 38212, 10, -4 },
              { 28568, 10, -4 },
              { -33028, 10, -4 },
              { -9613, 10, -4 },
              { 42518, 10, -4 },
              { 47591, 10, -4 },
              { 24929, 10, -4 },
              { -22109, 10, -4 },
              { -436, 10, -4 },
              { 4275, 10, -4 },
              { 11188, 10, -4 },
              { 13606, 10, -4 },
              { 20201, 10, -4 },
              { -11007, 10, -4 },
              { -33777, 10, -4 },
              { 30178, 10, -4 },
              { -3219, 10, -3 },
              { -4632, 10, -3 },
              { 2481, 10, -3 },
              { 19302, 10, -4 },
              { -31905, 10, -4 },
              { -3101, 10, -3 },
              { 20671, 10, -4 },
              { -30439, 10, -4 },
              { -29545, 10, -4 },
              { -29259, 10, -4 },
              { -5107, 10, -4 },
              { 9791, 10, -4 },
              { -3988, 10, -4 },
              { 7602, 10, -4 },
              { 17239, 10, -4 },
              { 7995, 10, -4 },
              { 17398, 10, -4 },
              { 28719, 10, -4 },
              { 14826, 10, -4 },
              { -22268, 10, -4 },
              { -34798, 10, -4 },
              { -55283, 10, -4 },
              { -47563, 10, -4 },
              { -45875, 10, -4 },
              { 24924, 10, -4 },
              { -31135, 10, -4 },
              { 14617, 10, -4 },
              { -30205, 10, -4 },
              { -28601, 10, -4 },
              { -281, 10, -2 }
            },
            y {
              { -49242, 10, -4 },
              { 5513, 10, -4 },
              { -21549, 10, -4 },
              { -6606, 10, -4 },
              { 17961, 10, -4 },
              { 3018, 10, -4 },
              { 9839, 10, -4 },
              { 16346, 10, -4 },
              { 20504, 10, -4 },
              { 30627, 10, -4 },
              { 24214, 10, -4 },
              { 33143, 10, -4 },
              { 12322, 10, -4 },
              { 20938, 10, -4 },
              { 22304, 10, -4 },
              { 13056, 10, -4 },
              { -9057, 10, -4 },
              { -1737, 10, -4 },
              { 18918, 10, -4 },
              { -12592, 10, -4 },
              { -25731, 10, -4 },
              { -1085, 10, -3 },
              { -6251, 10, -4 },
              { -31738, 10, -4 },
              { -24478, 10, -4 },
              { -19879, 10, -4 },
              { -28993, 10, -4 },
              { 40297, 10, -4 },
              { 31848, 10, -4 },
              { 21099, 10, -4 },
              { 36483, 10, -4 },
              { 41375, 10, -4 },
              { 4048, 10, -4 },
              { 9076, 10, -4 },
              { 2387, 10, -3 },
              { 12947, 10, -4 },
              { 24612, 10, -4 },
              { 14548, 10, -4 },
              { 13465, 10, -4 },
              { 29421, 10, -4 },
              { 1861, 10, -3 },
              { -6187, 10, -4 },
              { 698, 10, -4 },
              { -30461, 10, -4 },
              { -3157, 10, -3 },
              { -23394, 10, -4 },
              { -39602, 10, -4 }
            },
            z {
              { 2179, 10, -4 },
              { 3585, 10, -4 },
              { 9293, 10, -4 },
              { -21395, 10, -4 },
              { -16283, 10, -4 },
              { 1717, 10, -3 },
              { -6545, 10, -4 },
              { 3843, 10, -4 },
              { 3194, 10, -4 },
              { 1773, 10, -4 },
              { 1484, 10, -3 },
              { -7849, 10, -4 },
              { 12664, 10, -4 },
              { -9529, 10, -4 },
              { -4878, 10, -4 },
              { -955, 10, -4 },
              { -2308, 10, -4 },
              { 1824, 10, -4 },
              { 5494, 10, -4 },
              { -14491, 10, -4 },
              { -14302, 10, -4 },
              { -8731, 10, -4 },
              { 14969, 10, -4 },
              { -1981, 10, -4 },
              { -6142, 10, -4 },
              { 17559, 10, -4 },
              { 7003, 10, -4 },
              { 4086, 10, -4 },
              { 205, 10, -2 },
              { 21305, 10, -4 },
              { -17659, 10, -4 },
              { -3815, 10, -4 },
              { 8189, 10, -4 },
              { 22409, 10, -4 },
              { -15749, 10, -4 },
              { -14665, 10, -4 },
              { 12478, 10, -4 },
              { -11778, 10, -4 },
              { 2339, 10, -4 },
              { 2623, 10, -4 },
              { 16438, 10, -4 },
              { -2321, 10, -3 },
              { 23321, 10, -4 },
              { -22843, 10, -4 },
              { -14363, 10, -4 },
              { 27792, 10, -4 },
              { 9017, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.05.05"
                },
                value sval "02BA0EEF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 446906, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 40614, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10616163 171 18410578430542972241",
                  "10675989 125 17616517472277826437",
                  "12038231 1 18410294674881014363",
                  "12156800 1 15955032785654406071",
                  "12422481 6 18200577156521665826",
                  "12506688 2 18341900713742778184",
                  "12539773 59 17560809878691281119",
                  "12553582 1 18409168770641787637",
                  "12596602 18 15769482227118797033",
                  "12633257 1 18259976072339350904",
                  "12712778 12 17181646278723656122",
                  "13122387 1 16896804562589484027",
                  "13402501 40 18411700945957576459",
                  "14251757 5 17115250070088737022",
                  "14617045 38 18339656554807456273",
                  "17093844 170 18338233743953775368",
                  "19930381 70 18409729530821965971",
                  "20764821 26 18408884001494226394",
                  "20775530 9 17907578030298209190",
                  "238 59 18122336050010578171",
                  "35225 105 17404029119336806687",
                  "392239 28 17774711057013015320",
                  "4403749 210 18195219300705330312",
                  "445580 102 18120098530968602283",
                  "463206 1 18409733928509222440",
                  "5309563 4 17977953711138492451",
                  "6433294 58 18194686968993012706"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 53444, 10, -2 },
                  { 819, 10, -2 },
                  { 548, 10, -2 },
                  { 16, 10, -1 },
                  { 152, 10, -2 },
                  { 345, 10, -2 },
                  { -4, 10, -2 },
                  { 105, 10, -2 },
                  { 71, 10, -2 },
                  { -15, 10, -1 },
                  { -2, 10, -2 },
                  { 15, 10, -2 },
                  { 16, 10, -2 },
                  { 4, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1089395, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3134, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.05.05"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              89,
              35,
              7,
              119,
              82,
              122,
              68,
              49,
              101,
              169,
              28,
              98,
              27,
              116,
              107,
              160,
              138,
              148,
              91,
              115,
              40,
              48,
              129,
              39,
              44,
              96,
              152,
              64,
              37,
              162,
              156,
              120,
              61,
              127,
              42,
              59,
              34,
              47,
              124,
              147,
              71,
              123,
              75,
              164,
              100,
              2,
              106,
              154,
              8,
              155,
              52,
              168,
              146,
              31,
              78,
              170,
              74,
              62,
              88,
              24,
              157,
              63,
              16,
              118,
              128,
              25,
              72,
              5,
              9,
              167,
              69,
              102,
              103,
              132,
              125,
              99,
              70,
              142,
              66,
              50,
              17,
              36,
              57,
              26,
              139,
              104,
              112,
              111,
              121,
              55,
              131,
              87,
              10,
              45,
              65,
              53,
              73,
              137,
              33,
              166,
              19,
              135,
              81,
              150,
              145,
              4,
              143,
              136,
              30,
              67,
              126,
              80,
              56,
              43,
              90,
              151,
              12,
              93,
              15,
              79,
              134,
              117,
              77,
              32,
              13,
              54,
              165,
              38,
              84,
              109,
              114,
              141,
              6,
              86,
              159,
              29,
              108,
              140,
              21,
              14,
              18,
              161,
              153,
              149,
              144,
              58,
              11,
              23,
              60,
              94,
              95,
              105,
              22,
              41,
              97,
              76,
              110,
              163,
              133,
              3,
              130,
              51,
              92,
              85,
              158,
              20,
              83,
              46,
              113
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "31",
          "1 -0.06",
          "10 0.06",
          "13 0.36",
          "14 0.36",
          "15 0.57",
          "16 0.44",
          "17 -0.02",
          "18 -0.14",
          "2 1.5",
          "20 -0.15",
          "21 -0.15",
          "22 0.19",
          "23 -0.15",
          "24 0.1",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.08",
          "37 0.37",
          "4 -0.19",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.57",
          "6 -0.65",
          "7 -0.65",
          "8 -0.85",
          "9 -0.73"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 72, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "8",
          "1 1 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "5 3 17 20 21 24 rings",
          "6 18 22 23 25 26 27 rings",
          "6 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}