PC-Compounds ::= {
  {
    id {
      id cid 4487
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23
      },
      aid2 {
        9,
        15,
        4,
        7,
        11,
        9,
        10,
        8,
        15,
        30,
        21,
        23,
        8,
        12,
        9,
        13,
        14,
        24,
        25,
        26,
        27,
        28,
        29,
        16,
        31,
        17,
        32,
        19,
        18,
        33,
        18,
        34,
        35,
        20,
        21,
        22,
        36,
        37,
        23,
        38,
        39
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -8406, 10, -4 },
              { 25216, 10, -4 },
              { -17833, 10, -4 },
              { -21501, 10, -4 },
              { 14165, 10, -4 },
              { 61327, 10, -4 },
              { -4077, 10, -4 },
              { 1513, 10, -4 },
              { -9845, 10, -4 },
              { -3478, 10, -3 },
              { -24306, 10, -4 },
              { 3086, 10, -4 },
              { -38255, 10, -4 },
              { -44502, 10, -4 },
              { 25447, 10, -4 },
              { -51323, 10, -4 },
              { -5757, 10, -3 },
              { -60981, 10, -4 },
              { 38551, 10, -4 },
              { 39967, 10, -4 },
              { 4915, 10, -3 },
              { 52347, 10, -4 },
              { 62612, 10, -4 },
              { -34643, 10, -4 },
              { -24395, 10, -4 },
              { -18871, 10, -4 },
              { 11787, 10, -4 },
              { 5912, 10, -4 },
              { -3498, 10, -4 },
              { 15171, 10, -4 },
              { -31115, 10, -4 },
              { -42179, 10, -4 },
              { -53999, 10, -4 },
              { -65075, 10, -4 },
              { -71156, 10, -4 },
              { 31951, 10, -4 },
              { 48451, 10, -4 },
              { 53932, 10, -4 },
              { 72464, 10, -4 }
            },
            y {
              { 17798, 10, -4 },
              { -17966, 10, -4 },
              { -15093, 10, -4 },
              { -184, 10, -3 },
              { 1487, 10, -4 },
              { 2322, 10, -4 },
              { -1519, 10, -3 },
              { -3159, 10, -4 },
              { 5866, 10, -4 },
              { 2984, 10, -4 },
              { -25821, 10, -4 },
              { -27769, 10, -4 },
              { 15391, 10, -4 },
              { -4629, 10, -4 },
              { -6192, 10, -4 },
              { 20138, 10, -4 },
              { 117, 10, -4 },
              { 12501, 10, -4 },
              { 735, 10, -4 },
              { 11386, 10, -4 },
              { -3529, 10, -4 },
              { 17667, 10, -4 },
              { 12796, 10, -4 },
              { -23606, 10, -4 },
              { -35028, 10, -4 },
              { -27782, 10, -4 },
              { -25964, 10, -4 },
              { -33441, 10, -4 },
              { -34197, 10, -4 },
              { 11596, 10, -4 },
              { 21502, 10, -4 },
              { -14148, 10, -4 },
              { 29752, 10, -4 },
              { -5789, 10, -4 },
              { 16199, 10, -4 },
              { 14988, 10, -4 },
              { -11863, 10, -4 },
              { 26072, 10, -4 },
              { 17334, 10, -4 }
            },
            z {
              { -4611, 10, -4 },
              { -4605, 10, -4 },
              { 962, 10, -4 },
              { -1816, 10, -4 },
              { 1831, 10, -4 },
              { -7059, 10, -4 },
              { 3149, 10, -4 },
              { 1168, 10, -4 },
              { -2457, 10, -4 },
              { -681, 10, -4 },
              { -6526, 10, -4 },
              { 6766, 10, -4 },
              { -6113, 10, -4 },
              { 5879, 10, -4 },
              { -1104, 10, -4 },
              { -4996, 10, -4 },
              { 6996, 10, -4 },
              { 1559, 10, -4 },
              { -26, 10, -4 },
              { 8529, 10, -4 },
              { -7561, 10, -4 },
              { 9323, 10, -4 },
              { 1393, 10, -4 },
              { -9297, 10, -4 },
              { -601, 10, -4 },
              { -15844, 10, -4 },
              { 13139, 10, -4 },
              { -215, 10, -3 },
              { 12734, 10, -4 },
              { 2195, 10, -4 },
              { -11538, 10, -4 },
              { 10569, 10, -4 },
              { -9283, 10, -4 },
              { 1217, 10, -3 },
              { 2432, 10, -4 },
              { 14893, 10, -4 },
              { -1447, 10, -3 },
              { 15982, 10, -4 },
              { 1656, 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 "000011870000000A"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 941125, 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 { 35522, 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 {
                  "10 15 18187366566319279896",
                  "10411042 1 17688311600791134355",
                  "10493431 412 18408603669374156395",
                  "11595378 159 17313369103006986644",
                  "12236239 1 17313105254765501652",
                  "12390115 104 18270691848593197849",
                  "12403259 118 17240767263830125877",
                  "12403259 415 18189050915037811501",
                  "12596602 18 16298103185659056496",
                  "12730499 353 18342182146191646382",
                  "12788726 201 17060062475801042915",
                  "12969540 114 18341036446421941389",
                  "13402501 40 18411417315118727944",
                  "13533116 47 17458901536207100002",
                  "14790565 3 18268712714688355553",
                  "14933364 13 18412830183048928088",
                  "15183329 4 15410896249341984777",
                  "15196674 1 18335983069479693003",
                  "17980427 23 18115025345995193678",
                  "18222031 100 11455890269649543482",
                  "19784866 170 18260548900970753987",
                  "20281389 69 18334856108409979792",
                  "20645477 56 18410572890193299103",
                  "21033648 29 18057874926807810584",
                  "21150785 3 17846770820135859029",
                  "21236236 1 18342454902495652567",
                  "221357 26 17846502500681230216",
                  "22224240 67 18333453145248903195",
                  "23198884 109 16559034887268800337",
                  "23402539 116 18409162251319386254",
                  "23559900 14 18343864420889249974",
                  "2838139 119 18343292661277487828",
                  "2916195 48 18410853278369353521",
                  "293599 30 18411138026253444987",
                  "29717793 49 15769784546278650932",
                  "3009799 131 10231757756414051435",
                  "335352 9 18411700981055734894",
                  "34797466 226 17561088003339988261",
                  "34934 24 18411132532811237143",
                  "350125 39 18189332364888523594",
                  "3545911 37 18413110563172630860",
                  "4073 2 18261114136374700562",
                  "465052 167 10665230332850221352",
                  "5104073 3 18115591435596101515",
                  "53794403 172 18190746530121342068",
                  "542803 24 17530965795849524316",
                  "59682541 35 18261121798727777577",
                  "59682541 52 17202775800021935716",
                  "5969126 39 18055627567822192863",
                  "59755656 215 18341336600496297878",
                  "59755656 520 17458062677154079042"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44167, 10, -2 },
                  { 1547, 10, -2 },
                  { 238, 10, -2 },
                  { 85, 10, -2 },
                  { 594, 10, -2 },
                  { 109, 10, -2 },
                  { -4, 10, -2 },
                  { -92, 10, -1 },
                  { -48, 10, -2 },
                  { -94, 10, -2 },
                  { 0, 10, 0 },
                  { 21, 10, -2 },
                  { -3, 10, -2 },
                  { 94, 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 { 962367, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2393, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              10,
              32,
              22,
              18,
              37,
              11,
              23,
              4,
              25,
              29,
              14,
              24,
              7,
              36,
              12,
              17,
              21,
              3,
              13,
              26,
              27,
              35,
              34,
              1,
              5,
              39,
              38,
              28,
              9,
              33,
              2,
              41,
              19,
              6,
              31,
              15,
              40,
              30,
              8,
              42,
              20,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.57",
          "10 0.12",
          "11 0.37",
          "12 0.14",
          "13 -0.15",
          "14 -0.15",
          "15 0.54",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.09",
          "2 -0.57",
          "20 -0.15",
          "21 0.16",
          "22 -0.15",
          "23 0.16",
          "3 -0.49",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.16",
          "5 -0.54",
          "6 -0.62",
          "7 -0.04",
          "8 0.12",
          "9 0.62"
        }
      },
      {
        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 { 4, 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "5 3 4 7 8 9 rings",
          "6 10 13 14 16 17 18 rings",
          "6 6 19 20 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 2
    }
  }
}