PC-Compounds ::= {
  {
    id {
      id cid 25980830
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        7,
        11,
        9,
        16,
        41,
        15,
        6,
        9,
        30,
        15,
        31,
        8,
        9,
        24,
        10,
        25,
        26,
        27,
        28,
        29,
        13,
        14,
        15,
        16,
        19,
        17,
        32,
        18,
        33,
        21,
        20,
        34,
        20,
        35,
        22,
        36,
        37,
        23,
        38,
        23,
        39,
        40
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 9,
        bottom 8,
        below 24,
        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
        },
        conformers {
          {
            x {
              { 3015, 10, -3 },
              { 5872, 10, -4 },
              { -48732, 10, -4 },
              { -23117, 10, -4 },
              { -2348, 10, -4 },
              { -14682, 10, -4 },
              { 20455, 10, -4 },
              { 18947, 10, -4 },
              { 7331, 10, -4 },
              { 13938, 10, -4 },
              { 41319, 10, -4 },
              { -37653, 10, -4 },
              { 40041, 10, -4 },
              { 53953, 10, -4 },
              { -2451, 10, -3 },
              { -49202, 10, -4 },
              { 51396, 10, -4 },
              { 65308, 10, -4 },
              { -38341, 10, -4 },
              { 64029, 10, -4 },
              { -61441, 10, -4 },
              { -50582, 10, -4 },
              { -62131, 10, -4 },
              { 23551, 10, -4 },
              { 28727, 10, -4 },
              { 12177, 10, -4 },
              { 20635, 10, -4 },
              { 3909, 10, -4 },
              { 13453, 10, -4 },
              { -889, 10, -4 },
              { -15976, 10, -4 },
              { 30276, 10, -4 },
              { 55005, 10, -4 },
              { 50403, 10, -4 },
              { 75145, 10, -4 },
              { -29436, 10, -4 },
              { 72871, 10, -4 },
              { -70476, 10, -4 },
              { -51121, 10, -4 },
              { -71661, 10, -4 },
              { -39639, 10, -4 }
            },
            y {
              { 5326, 10, -4 },
              { -5268, 10, -4 },
              { 15664, 10, -4 },
              { 1597, 10, -3 },
              { 3616, 10, -4 },
              { -2219, 10, -4 },
              { 8514, 10, -4 },
              { 23732, 10, -4 },
              { 1529, 10, -4 },
              { 30151, 10, -4 },
              { -1426, 10, -4 },
              { -2087, 10, -4 },
              { -13952, 10, -4 },
              { 4234, 10, -4 },
              { 4759, 10, -4 },
              { 3645, 10, -4 },
              { -20818, 10, -4 },
              { -2629, 10, -4 },
              { -14404, 10, -4 },
              { -15157, 10, -4 },
              { -2939, 10, -4 },
              { -20986, 10, -4 },
              { -15256, 10, -4 },
              { 4967, 10, -4 },
              { 28118, 10, -4 },
              { 26485, 10, -4 },
              { 27992, 10, -4 },
              { 26637, 10, -4 },
              { 41024, 10, -4 },
              { 8968, 10, -4 },
              { -11416, 10, -4 },
              { -18534, 10, -4 },
              { 13991, 10, -4 },
              { -3058, 10, -3 },
              { 1779, 10, -4 },
              { -18975, 10, -4 },
              { -20503, 10, -4 },
              { 1469, 10, -4 },
              { -3057, 10, -3 },
              { -20381, 10, -4 },
              { 19062, 10, -4 }
            },
            z {
              { 7194, 10, -4 },
              { 10826, 10, -4 },
              { -11218, 10, -4 },
              { 4191, 10, -4 },
              { -8961, 10, -4 },
              { -7399, 10, -4 },
              { -2649, 10, -4 },
              { -3536, 10, -4 },
              { 684, 10, -4 },
              { 9355, 10, -4 },
              { 2957, 10, -4 },
              { 512, 10, -4 },
              { -3046, 10, -4 },
              { 4658, 10, -4 },
              { -637, 10, -4 },
              { -4809, 10, -4 },
              { -7348, 10, -4 },
              { 355, 10, -4 },
              { 7023, 10, -4 },
              { -5647, 10, -4 },
              { -3617, 10, -4 },
              { 8216, 10, -4 },
              { 2897, 10, -4 },
              { -12587, 10, -4 },
              { -5878, 10, -4 },
              { -11699, 10, -4 },
              { 17737, 10, -4 },
              { 11956, 10, -4 },
              { 8171, 10, -4 },
              { -17453, 10, -4 },
              { -11482, 10, -4 },
              { -4353, 10, -4 },
              { 9323, 10, -4 },
              { -12001, 10, -4 },
              { 1679, 10, -4 },
              { 11262, 10, -4 },
              { -8992, 10, -4 },
              { -774, 10, -3 },
              { 13296, 10, -4 },
              { 3827, 10, -4 },
              { -11374, 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 "018C6F9E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 651274, 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 { 47218, 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 {
                  "10366900 7 16877657968104388825",
                  "10673678 19 17898584317927022108",
                  "11315181 36 18409451397339750537",
                  "11524674 6 17561365102046244375",
                  "11545043 162 18187645829978468633",
                  "12166972 35 17846777433705259881",
                  "12516196 113 18342455937582329072",
                  "12596602 18 17561086895301866194",
                  "12616971 3 17774719874638772365",
                  "12633257 1 15195559117803631552",
                  "13073987 5 18059575742124921736",
                  "13288520 33 18334013904652906663",
                  "13402501 40 18408325484105459402",
                  "13533116 47 18202002170355771120",
                  "13685833 64 18413109455129240110",
                  "14123256 34 18335990821499939003",
                  "14251757 52 12679169554131901042",
                  "14251764 18 14333118689977666450",
                  "14251764 30 18333730187423926590",
                  "14341114 176 18341896315664059769",
                  "15183329 4 17967530160032882723",
                  "17844677 252 18335708251438670629",
                  "18681886 176 18334571386342781752",
                  "20281389 69 10447931663313686670",
                  "20567600 75 18411980230479880511",
                  "21033648 29 17417230062040150457",
                  "21150785 3 12251904824187128899",
                  "21267235 1 18411142436957978625",
                  "21623969 137 18131636668773226062",
                  "21682296 61 18130796598697274102",
                  "22393880 68 18040987449927280809",
                  "23035841 295 18040152911811462739",
                  "23559900 14 18261669368002709369",
                  "300161 21 10735884958799075909",
                  "3004659 81 18113338613780639620",
                  "4073 2 18040438831820901170",
                  "4214541 1 18260545632954491293",
                  "437815 12 18411134727682041389",
                  "46194498 28 18040996276248877916",
                  "465052 167 18131354086169316894",
                  "5104073 3 18059010575947322650",
                  "5718773 13 18268709597170385271",
                  "59682541 35 18343010113576779304",
                  "59755656 215 18187643587642004467",
                  "8863177 126 18336550537343402426"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 43989, 10, -2 },
                  { 1803, 10, -2 },
                  { 235, 10, -2 },
                  { 93, 10, -2 },
                  { 48, 10, -2 },
                  { 94, 10, -2 },
                  { -1, 10, -2 },
                  { -974, 10, -2 },
                  { 101, 10, -2 },
                  { -72, 10, -2 },
                  { -24, 10, -2 },
                  { 22, 10, -2 },
                  { 5, 10, -2 },
                  { 175, 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 { 927963, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2453, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              63,
              67,
              69,
              56,
              58,
              40,
              7,
              20,
              48,
              26,
              51,
              11,
              39,
              55,
              14,
              35,
              33,
              64,
              32,
              73,
              27,
              38,
              13,
              59,
              23,
              57,
              19,
              2,
              28,
              43,
              50,
              3,
              66,
              72,
              47,
              5,
              24,
              70,
              31,
              22,
              60,
              62,
              8,
              45,
              42,
              68,
              4,
              41,
              71,
              10,
              61,
              34,
              46,
              52,
              65,
              6,
              29,
              15,
              54,
              74,
              12,
              30,
              53,
              17,
              16,
              37,
              49,
              36,
              18,
              9,
              44,
              21
            }
          }
        }
      }
    },
    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 -0.36",
          "11 0.08",
          "12 0.09",
          "13 -0.15",
          "14 -0.15",
          "15 0.54",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "3 -0.53",
          "30 0.37",
          "31 0.37",
          "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 -0.57",
          "40 0.15",
          "41 0.45",
          "5 -0.43",
          "6 -0.43",
          "7 0.34",
          "9 0.57"
        }
      },
      {
        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 { 8, 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 {
          "9",
          "1 1 acceptor",
          "1 10 hydrophobe",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "6 11 13 14 17 18 20 rings",
          "6 12 16 19 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 33
    }
  }
}