PC-Compounds ::= {
  {
    id {
      id cid 24980937
    },
    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
      },
      element {
        br,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31
      },
      aid2 {
        32,
        22,
        26,
        18,
        19,
        20,
        25,
        12,
        14,
        18,
        13,
        16,
        19,
        18,
        20,
        43,
        14,
        48,
        49,
        23,
        25,
        53,
        15,
        33,
        34,
        14,
        20,
        17,
        35,
        36,
        22,
        37,
        38,
        24,
        39,
        40,
        21,
        23,
        41,
        42,
        44,
        45,
        46,
        47,
        50,
        51,
        52,
        27,
        54,
        55,
        56,
        28,
        29,
        30,
        57,
        31,
        58,
        32,
        59,
        32,
        60
      },
      order {
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    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,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { -85563, 10, -4 },
              { -12187, 10, -4 },
              { 46225, 10, -4 },
              { -7216, 10, -4 },
              { 5096, 10, -4 },
              { -22841, 10, -4 },
              { 41543, 10, -4 },
              { 10789, 10, -4 },
              { 25791, 10, -4 },
              { 35992, 10, -4 },
              { -21052, 10, -4 },
              { 54785, 10, -4 },
              { 20252, 10, -4 },
              { 32503, 10, -4 },
              { 54442, 10, -4 },
              { 10138, 10, -4 },
              { 68303, 10, -4 },
              { 385, 10, -2 },
              { 1512, 10, -4 },
              { 1619, 10, -3 },
              { 2736, 10, -4 },
              { 1015, 10, -4 },
              { -7602, 10, -4 },
              { 67739, 10, -4 },
              { -27661, 10, -4 },
              { -21139, 10, -4 },
              { -41614, 10, -4 },
              { -50753, 10, -4 },
              { -45577, 10, -4 },
              { -63853, 10, -4 },
              { -58678, 10, -4 },
              { -67816, 10, -4 },
              { 59142, 10, -4 },
              { 61524, 10, -4 },
              { 47721, 10, -4 },
              { 50249, 10, -4 },
              { 20254, 10, -4 },
              { 641, 10, -3 },
              { 72416, 10, -4 },
              { 75129, 10, -4 },
              { 1657, 10, -4 },
              { 12672, 10, -4 },
              { 23342, 10, -4 },
              { 912, 10, -4 },
              { 4575, 10, -4 },
              { -6812, 10, -4 },
              { -5846, 10, -4 },
              { 29307, 10, -4 },
              { 45129, 10, -4 },
              { 61217, 10, -4 },
              { 77736, 10, -4 },
              { 63963, 10, -4 },
              { -25814, 10, -4 },
              { -31088, 10, -4 },
              { -21652, 10, -4 },
              { -18041, 10, -4 },
              { -4787, 10, -3 },
              { -387, 10, -2 },
              { -70853, 10, -4 },
              { -61588, 10, -4 }
            },
            y {
              { 782, 10, -4 },
              { 31519, 10, -4 },
              { -239, 10, -4 },
              { 8182, 10, -4 },
              { 15864, 10, -4 },
              { -26707, 10, -4 },
              { 2263, 10, -4 },
              { 14501, 10, -4 },
              { 7774, 10, -4 },
              { 5094, 10, -4 },
              { -14676, 10, -4 },
              { -2679, 10, -4 },
              { 10605, 10, -4 },
              { 6028, 10, -4 },
              { -17175, 10, -4 },
              { 28406, 10, -4 },
              { -22466, 10, -4 },
              { 3003, 10, -4 },
              { 5225, 10, -4 },
              { 11724, 10, -4 },
              { -9123, 10, -4 },
              { 36765, 10, -4 },
              { -18636, 10, -4 },
              { -37101, 10, -4 },
              { -19108, 10, -4 },
              { 39065, 10, -4 },
              { -14314, 10, -4 },
              { -21951, 10, -4 },
              { -2177, 10, -4 },
              { -17453, 10, -4 },
              { 2321, 10, -4 },
              { -5316, 10, -4 },
              { 396, 10, -3 },
              { -1982, 10, -4 },
              { -18362, 10, -4 },
              { -23414, 10, -4 },
              { 32626, 10, -4 },
              { 28488, 10, -4 },
              { -16542, 10, -4 },
              { -2138, 10, -3 },
              { -9067, 10, -4 },
              { -1296, 10, -3 },
              { 8405, 10, -4 },
              { 47044, 10, -4 },
              { 37108, 10, -4 },
              { -18846, 10, -4 },
              { -28794, 10, -4 },
              { 7867, 10, -4 },
              { 1865, 10, -4 },
              { -38498, 10, -4 },
              { -4068, 10, -3 },
              { -43323, 10, -4 },
              { -8852, 10, -4 },
              { 34605, 10, -4 },
              { 49421, 10, -4 },
              { 38766, 10, -4 },
              { -31453, 10, -4 },
              { 4229, 10, -4 },
              { -23527, 10, -4 },
              { 11836, 10, -4 }
            },
            z {
              { 6683, 10, -4 },
              { -5651, 10, -4 },
              { 2921, 10, -3 },
              { -22605, 10, -4 },
              { 17337, 10, -4 },
              { 7777, 10, -4 },
              { 6456, 10, -4 },
              { -9282, 10, -4 },
              { 23121, 10, -4 },
              { -16999, 10, -4 },
              { -11974, 10, -4 },
              { 2626, 10, -4 },
              { -179, 10, -4 },
              { -3671, 10, -4 },
              { -2099, 10, -4 },
              { -13882, 10, -4 },
              { -585, 10, -3 },
              { 20152, 10, -4 },
              { -14393, 10, -4 },
              { 14063, 10, -4 },
              { -9247, 10, -4 },
              { -5092, 10, -4 },
              { -15177, 10, -4 },
              { -9944, 10, -4 },
              { -582, 10, -4 },
              { 24, 10, -2 },
              { 1158, 10, -4 },
              { 8421, 10, -4 },
              { -4461, 10, -4 },
              { 10063, 10, -4 },
              { -282, 10, -3 },
              { 4442, 10, -4 },
              { -4935, 10, -4 },
              { 11251, 10, -4 },
              { -10669, 10, -4 },
              { 5903, 10, -4 },
              { -13976, 10, -4 },
              { -2419, 10, -3 },
              { -14104, 10, -4 },
              { 2658, 10, -4 },
              { 1654, 10, -4 },
              { -1178, 10, -3 },
              { 32963, 10, -4 },
              { -8913, 10, -4 },
              { 5245, 10, -4 },
              { -261, 10, -2 },
              { -11472, 10, -4 },
              { -24084, 10, -4 },
              { -19825, 10, -4 },
              { -18623, 10, -4 },
              { -12597, 10, -4 },
              { -1767, 10, -4 },
              { -18776, 10, -4 },
              { 1578, 10, -4 },
              { -1095, 10, -4 },
              { 12891, 10, -4 },
              { 1284, 10, -3 },
              { -9903, 10, -4 },
              { 15744, 10, -4 },
              { -7198, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "017D2DC900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 931962, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 65974, 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 {
                  "10319926 262 18336550521044572723",
                  "10692045 39 18202003231123541795",
                  "10764073 3 17632300029764937412",
                  "10928967 22 16372387363968633283",
                  "11135609 12 18410285905517404582",
                  "11961588 58 8358254843881712350",
                  "12422481 6 18060413620992118589",
                  "12633257 1 18263080067464931661",
                  "14347424 109 17561359591697739682",
                  "14747282 305 18051989021340830011",
                  "14955137 171 18408887373248840495",
                  "15042514 8 18337955571902283332",
                  "15064986 266 18269274561573296750",
                  "15238133 3 18262242222150540109",
                  "15537594 2 16153699964122864027",
                  "173720 79 12319736964478922460",
                  "20511986 3 12751242458757086695",
                  "21033648 29 17774440607069549379",
                  "21774942 28 16128109840962497515",
                  "24893992 56 18335703880522739123",
                  "3680242 22 18337121176285016785",
                  "3737641 26 15937509512866637003",
                  "437815 12 18260268568186604671",
                  "44880168 125 18412254039040837695",
                  "513202 73 18337679598720402818",
                  "54039377 194 16443607018782865186",
                  "70251023 43 18113903741578041692",
                  "8509985 295 17845378902259134121"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61024, 10, -2 },
                  { 1845, 10, -2 },
                  { 391, 10, -2 },
                  { 19, 10, -1 },
                  { 144, 10, -1 },
                  { 196, 10, -2 },
                  { -76, 10, -2 },
                  { -1554, 10, -2 },
                  { -436, 10, -2 },
                  { -163, 10, -2 },
                  { 92, 10, -2 },
                  { -209, 10, -2 },
                  { 39, 10, -2 },
                  { 177, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1247184, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3572, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              72,
              68,
              39,
              106,
              19,
              54,
              56,
              98,
              40,
              17,
              86,
              52,
              77,
              109,
              61,
              75,
              93,
              59,
              71,
              13,
              66,
              97,
              74,
              22,
              102,
              69,
              32,
              27,
              103,
              62,
              43,
              55,
              53,
              49,
              37,
              15,
              26,
              104,
              51,
              45,
              31,
              76,
              84,
              67,
              92,
              14,
              5,
              41,
              38,
              21,
              105,
              25,
              107,
              99,
              96,
              101,
              58,
              12,
              28,
              83,
              18,
              33,
              57,
              78,
              82,
              23,
              88,
              24,
              8,
              85,
              6,
              81,
              34,
              63,
              73,
              11,
              16,
              95,
              108,
              4,
              20,
              65,
              10,
              90,
              44,
              42,
              47,
              30,
              79,
              94,
              87,
              89,
              80,
              2,
              60,
              29,
              36,
              100,
              64,
              35,
              7,
              48,
              9,
              46,
              3,
              91,
              50,
              70
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.11",
          "10 -0.9",
          "11 -0.73",
          "12 0.3",
          "13 0.12",
          "14 0.21",
          "16 0.3",
          "18 0.69",
          "19 0.57",
          "2 -0.56",
          "20 0.62",
          "21 0.06",
          "22 0.28",
          "23 0.3",
          "25 0.54",
          "26 0.28",
          "27 0.09",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.11",
          "4 -0.57",
          "43 0.37",
          "48 0.4",
          "49 0.4",
          "5 -0.57",
          "53 0.37",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.57",
          "60 0.15",
          "7 -0.47",
          "8 -0.47",
          "9 -0.49"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 13, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 1 hydrophobe",
          "1 10 cation",
          "1 10 donor",
          "1 11 donor",
          "1 2 acceptor",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 9 donor",
          "6 27 28 29 30 31 32 rings",
          "6 7 9 13 14 18 20 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 16
    }
  }
}