PC-Compounds ::= {
  {
    id {
      id cid 3052776
    },
    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
      },
      element {
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13
      },
      aid2 {
        2,
        9,
        19,
        3,
        5,
        14,
        4,
        15,
        16,
        6,
        17,
        18,
        6,
        7,
        8,
        10,
        20,
        11,
        21,
        12,
        22,
        23,
        11,
        24,
        25,
        13,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        triple,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 5,
        bottom 3,
        below 14,
        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
        },
        conformers {
          {
            x {
              { -16184, 10, -4 },
              { -465, 10, -3 },
              { -3115, 10, -4 },
              { 11806, 10, -4 },
              { 8637, 10, -4 },
              { 17983, 10, -4 },
              { 12379, 10, -4 },
              { 31143, 10, -4 },
              { -28585, 10, -4 },
              { 25601, 10, -4 },
              { 34911, 10, -4 },
              { -40193, 10, -4 },
              { -49733, 10, -4 },
              { -5267, 10, -4 },
              { -9307, 10, -4 },
              { -5979, 10, -4 },
              { 14237, 10, -4 },
              { 14859, 10, -4 },
              { -16339, 10, -4 },
              { 5304, 10, -4 },
              { 38386, 10, -4 },
              { -29556, 10, -4 },
              { -28843, 10, -4 },
              { 28744, 10, -4 },
              { 45167, 10, -4 },
              { -58194, 10, -4 }
            },
            y {
              { -2929, 10, -4 },
              { 4301, 10, -4 },
              { 17967, 10, -4 },
              { 2152, 10, -3 },
              { -1969, 10, -4 },
              { 789, 10, -3 },
              { -15296, 10, -4 },
              { 4631, 10, -4 },
              { 3911, 10, -4 },
              { -18686, 10, -4 },
              { -8797, 10, -4 },
              { -3327, 10, -4 },
              { -9216, 10, -4 },
              { 561, 10, -3 },
              { 25791, 10, -4 },
              { 17247, 10, -4 },
              { 26488, 10, -4 },
              { 27767, 10, -4 },
              { -12293, 10, -4 },
              { -22991, 10, -4 },
              { 12276, 10, -4 },
              { 4807, 10, -4 },
              { 14028, 10, -4 },
              { -29077, 10, -4 },
              { -11626, 10, -4 },
              { -1444, 10, -3 }
            },
            z {
              { 588, 10, -4 },
              { 5704, 10, -4 },
              { -1292, 10, -4 },
              { -529, 10, -4 },
              { 2547, 10, -4 },
              { -939, 10, -4 },
              { 3327, 10, -4 },
              { -3777, 10, -4 },
              { 402, 10, -3 },
              { 349, 10, -4 },
              { -3185, 10, -4 },
              { -1258, 10, -4 },
              { -5554, 10, -4 },
              { 1659, 10, -3 },
              { 3225, 10, -4 },
              { -11893, 10, -4 },
              { 8918, 10, -4 },
              { -8969, 10, -4 },
              { 4641, 10, -4 },
              { 6224, 10, -4 },
              { -6374, 10, -4 },
              { 14906, 10, -4 },
              { -167, 10, -4 },
              { 85, 10, -3 },
              { -5399, 10, -4 },
              { -9365, 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 "002E94E800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 269157, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25454, 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 {
                  "11471102 20 18335701667132116204",
                  "11769659 78 18341612555791147401",
                  "11806522 49 18412825797855332568",
                  "12032990 46 18411422769484035502",
                  "122479 349 9583219657011748829",
                  "13862211 1 18409166580926339570",
                  "14251717 144 18409729577543808071",
                  "14252887 29 17917718984875771390",
                  "14576447 43 18341328972117707615",
                  "14993402 34 18342462546946283975",
                  "15477762 27 18411138051954689967",
                  "15757776 16 18408322164005601146",
                  "16945 1 18262534636335106936",
                  "18186145 218 17603301553586731049",
                  "19422 9 18272376338886933307",
                  "200 152 18272649061147530131",
                  "20201158 50 18260271840919899355",
                  "20606313 2 18334858337466078468",
                  "20645477 70 18411417336904495607",
                  "20671657 53 18411421687442492293",
                  "20871998 22 18199755738913543670",
                  "21256008 61 18412826897483017873",
                  "21501502 16 18192156992732199360",
                  "21501925 9 18410848846100065858",
                  "21637258 2 16414924041663285742",
                  "221490 88 18191594257611746907",
                  "23402539 116 18337104554080949670",
                  "23402655 69 18409164394624078981",
                  "2748010 2 17903656403181931552",
                  "2871803 45 18334012765800972423",
                  "3060560 45 18409445916307580686",
                  "33824 294 18337668719372738450",
                  "581208 293 18410572915847168744",
                  "7364860 26 18271804691356128176",
                  "94968 8 18411139134154729182"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 26255, 10, -2 },
                  { 741, 10, -2 },
                  { 192, 10, -2 },
                  { 71, 10, -2 },
                  { 96, 10, -1 },
                  { 37, 10, -2 },
                  { 0, 10, 0 },
                  { -325, 10, -2 },
                  { 15, 10, -1 },
                  { -118, 10, -2 },
                  { 4, 10, -2 },
                  { 9, 10, -2 },
                  { -2, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 552289, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1496, 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 "2010.05.05"
            },
            value ivec {
              1,
              4,
              5,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.9",
          "10 -0.15",
          "11 -0.15",
          "12 -0.2",
          "13 -0.18",
          "19 0.36",
          "2 0.41",
          "20 0.15",
          "21 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.18",
          "4 0.14",
          "5 -0.14",
          "6 -0.14",
          "7 -0.15",
          "8 -0.15",
          "9 0.47"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 26, 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 {
          "5",
          "1 1 cation",
          "1 1 donor",
          "1 13 hydrophobe",
          "5 2 3 4 5 6 rings",
          "6 5 6 7 8 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      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
    }
  }
}