PC-Compounds ::= {
  {
    id {
      id cid 70548754
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        18,
        20,
        8,
        42,
        19,
        27,
        16,
        20,
        10,
        11,
        16,
        14,
        22,
        9,
        17,
        20,
        12,
        15,
        14,
        15,
        13,
        32,
        33,
        16,
        18,
        14,
        19,
        34,
        23,
        35,
        36,
        37,
        38,
        21,
        22,
        24,
        25,
        39,
        40,
        41,
        26,
        43,
        28,
        44,
        28,
        30,
        29,
        45,
        46,
        47,
        31,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 17,
        bottom 9,
        below 20,
        parity counterclockwise,
        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,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 56606, 10, -4 },
              { 42217, 10, -4 },
              { -35199, 10, -4 },
              { 20971, 10, -4 },
              { 6481, 10, -3 },
              { 8428, 10, -4 },
              { -10909, 10, -4 },
              { 44325, 10, -4 },
              { 3181, 10, -3 },
              { 7814, 10, -4 },
              { -51, 10, -2 },
              { 32687, 10, -4 },
              { -1382, 10, -3 },
              { -6185, 10, -4 },
              { 18851, 10, -4 },
              { 20256, 10, -4 },
              { 48469, 10, -4 },
              { 45914, 10, -4 },
              { -27499, 10, -4 },
              { 55993, 10, -4 },
              { -33036, 10, -4 },
              { -24325, 10, -4 },
              { 37632, 10, -4 },
              { -46933, 10, -4 },
              { -30037, 10, -4 },
              { -52324, 10, -4 },
              { -39482, 10, -4 },
              { -43876, 10, -4 },
              { -48075, 10, -4 },
              { -67092, 10, -4 },
              { -5289, 10, -3 },
              { -5882, 10, -4 },
              { -6673, 10, -4 },
              { 18213, 10, -4 },
              { 50899, 10, -4 },
              { 57568, 10, -4 },
              { 48853, 10, -4 },
              { 45435, 10, -4 },
              { 29079, 10, -4 },
              { 41654, 10, -4 },
              { 34197, 10, -4 },
              { 49924, 10, -4 },
              { -53689, 10, -4 },
              { -23658, 10, -4 },
              { -3073, 10, -3 },
              { -45242, 10, -4 },
              { -47899, 10, -4 },
              { -42365, 10, -4 },
              { -5667, 10, -3 },
              { -71432, 10, -4 },
              { -71743, 10, -4 },
              { -69658, 10, -4 },
              { -58939, 10, -4 },
              { -44443, 10, -4 },
              { -5904, 10, -3 }
            },
            y {
              { 11651, 10, -4 },
              { -1956, 10, -3 },
              { 16177, 10, -4 },
              { 31944, 10, -4 },
              { -6156, 10, -4 },
              { 12826, 10, -4 },
              { -1711, 10, -3 },
              { -9596, 10, -4 },
              { -1448, 10, -4 },
              { -758, 10, -4 },
              { 18505, 10, -4 },
              { 11704, 10, -4 },
              { 6539, 10, -4 },
              { -4759, 10, -4 },
              { -803, 10, -3 },
              { 19929, 10, -4 },
              { -16475, 10, -4 },
              { 18495, 10, -4 },
              { 5248, 10, -4 },
              { -1305, 10, -4 },
              { -7473, 10, -4 },
              { -18442, 10, -4 },
              { -25828, 10, -4 },
              { -9438, 10, -4 },
              { -3094, 10, -3 },
              { -22083, 10, -4 },
              { 23828, 10, -4 },
              { -32828, 10, -4 },
              { 35387, 10, -4 },
              { -24095, 10, -4 },
              { 44088, 10, -4 },
              { 22755, 10, -4 },
              { 26209, 10, -4 },
              { -18624, 10, -4 },
              { -9139, 10, -4 },
              { -2239, 10, -3 },
              { 19656, 10, -4 },
              { 28476, 10, -4 },
              { -20461, 10, -4 },
              { -31903, 10, -4 },
              { -32813, 10, -4 },
              { -25491, 10, -4 },
              { -1143, 10, -4 },
              { -39535, 10, -4 },
              { 27673, 10, -4 },
              { 17492, 10, -4 },
              { -4277, 10, -3 },
              { 41454, 10, -4 },
              { 31474, 10, -4 },
              { -21662, 10, -4 },
              { -17747, 10, -4 },
              { -34455, 10, -4 },
              { 38294, 10, -4 },
              { 4841, 10, -3 },
              { 52307, 10, -4 }
            },
            z {
              { 3659, 10, -4 },
              { 12322, 10, -4 },
              { -6113, 10, -4 },
              { -682, 10, -3 },
              { 14597, 10, -4 },
              { -3383, 10, -4 },
              { 1547, 10, -4 },
              { 2287, 10, -4 },
              { 513, 10, -4 },
              { -742, 10, -4 },
              { -513, 10, -3 },
              { -217, 10, -3 },
              { -3204, 10, -4 },
              { -633, 10, -4 },
              { 1158, 10, -4 },
              { -4353, 10, -4 },
              { -10741, 10, -4 },
              { -3234, 10, -4 },
              { -361, 10, -3 },
              { 7527, 10, -4 },
              { -14, 10, -2 },
              { 1157, 10, -4 },
              { -15706, 10, -4 },
              { -1691, 10, -4 },
              { 3313, 10, -4 },
              { 51, 10, -3 },
              { 515, 10, -3 },
              { 3011, 10, -4 },
              { 262, 10, -4 },
              { 184, 10, -4 },
              { 11732, 10, -4 },
              { -15181, 10, -4 },
              { 2473, 10, -4 },
              { 3348, 10, -4 },
              { -18528, 10, -4 },
              { -9075, 10, -4 },
              { -13718, 10, -4 },
              { 1241, 10, -4 },
              { -19899, 10, -4 },
              { -23899, 10, -4 },
              { -8019, 10, -4 },
              { 12413, 10, -4 },
              { -3679, 10, -4 },
              { 5299, 10, -4 },
              { 10518, 10, -4 },
              { 11998, 10, -4 },
              { 4771, 10, -4 },
              { -6868, 10, -4 },
              { -5311, 10, -4 },
              { 9933, 10, -4 },
              { -7436, 10, -4 },
              { -228, 10, -3 },
              { 1878, 10, -3 },
              { 17193, 10, -4 },
              { 7936, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04347D1200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 948084, 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 { 66223, 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 {
                  "10050765 1 18410859867039394948",
                  "10595046 47 18335138738970081392",
                  "10622 236 17266646705347970567",
                  "1100329 8 18338801100654970657",
                  "12107183 9 18119804707934269578",
                  "12107698 1 18336541724291810027",
                  "12788726 201 18336540621165489683",
                  "13073987 5 18410289224841393752",
                  "13140716 1 18410007715336379904",
                  "13540713 5 18187377565715116581",
                  "13583140 156 17489576879312836424",
                  "14347332 77 18338796818740913991",
                  "14866123 147 18410014300338493699",
                  "15131766 46 15480118366733366809",
                  "15196674 1 18408602565382860684",
                  "15361156 5 18264505038007395615",
                  "15927050 60 18124316000808324967",
                  "17492 89 18412267246191671822",
                  "17844677 252 18409172129311526714",
                  "17857418 61 18336262456764837095",
                  "1813 80 17168142368793884014",
                  "19141452 34 18335702689466623780",
                  "19301679 30 18266191685309052739",
                  "1979834 28 18131354154846900670",
                  "20028762 73 18340484573100531662",
                  "20691752 17 17095241423842148892",
                  "21033648 29 17703208660143137674",
                  "21236236 1 18411135836337043229",
                  "21267235 1 18334860562380794850",
                  "21307412 95 17697620808891418262",
                  "21792934 111 18338509855233673643",
                  "23522609 53 17896624850456180940",
                  "23559900 14 18191014810767530081",
                  "25147074 1 18114472239695838285",
                  "283562 15 18408882954540161931",
                  "3004659 81 18187648046166042142",
                  "32027 91 17984146950826542462",
                  "335352 9 18265897956141332732",
                  "34797466 226 17632024169012154396",
                  "350125 39 18409730703210341961",
                  "3680242 22 18116149953180209234",
                  "4073 2 18412545375625702794",
                  "4144715 1 18339933640248443283",
                  "4214541 1 18407757049414900021",
                  "460360 51 18263946413127634861",
                  "5104073 3 18410566284739638592",
                  "6698420 124 17842568344998008561",
                  "6823239 73 18271535204587994462",
                  "9709674 26 18263087771856116854"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59866, 10, -2 },
                  { 155, 10, -1 },
                  { 452, 10, -2 },
                  { 95, 10, -2 },
                  { 301, 10, -2 },
                  { 262, 10, -2 },
                  { 4, 10, -2 },
                  { -255, 10, -2 },
                  { 283, 10, -2 },
                  { -793, 10, -2 },
                  { 35, 10, -2 },
                  { 91, 10, -2 },
                  { -11, 10, -2 },
                  { -47, 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 { 1334093, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3183, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.43",
          "10 0.08",
          "11 0.44",
          "12 -0.12",
          "13 -0.14",
          "14 0.34",
          "15 -0.15",
          "16 0.62",
          "18 0.42",
          "19 0.08",
          "2 -0.68",
          "20 0.66",
          "22 0.31",
          "24 -0.15",
          "25 -0.15",
          "26 -0.14",
          "27 0.28",
          "28 -0.15",
          "3 -0.36",
          "30 0.14",
          "34 0.15",
          "4 -0.57",
          "42 0.4",
          "43 0.15",
          "44 0.15",
          "47 0.15",
          "5 -0.57",
          "6 -0.47",
          "7 -0.62",
          "8 0.48",
          "9 -0.14"
        }
      },
      {
        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 { 48, 10, -1 }
      },
      {
        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 2 acceptor",
          "1 2 donor",
          "1 23 hydrophobe",
          "1 3 acceptor",
          "1 31 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 acceptor",
          "5 6 10 11 13 14 rings",
          "6 1 8 9 12 18 20 rings",
          "6 21 22 24 25 26 28 rings",
          "6 6 9 10 12 15 16 rings",
          "6 7 13 14 19 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}