PC-Compounds ::= {
  {
    id {
      id cid 216286
    },
    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
      },
      element {
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        17,
        45,
        5,
        9,
        14,
        4,
        5,
        10,
        11,
        6,
        8,
        13,
        7,
        23,
        9,
        24,
        25,
        12,
        26,
        27,
        12,
        15,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        16,
        36,
        37,
        38,
        19,
        39,
        40,
        17,
        41,
        18,
        42,
        18,
        43,
        20,
        44,
        21,
        22,
        46,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 3,
        top 6,
        bottom 8,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 2,
        top 3,
        bottom 7,
        below 23,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -44424, 10, -4 },
              { 15984, 10, -4 },
              { -498, 10, -3 },
              { -1096, 10, -3 },
              { 4855, 10, -4 },
              { 698, 10, -4 },
              { -2788, 10, -4 },
              { -18024, 10, -4 },
              { 11811, 10, -4 },
              { -16042, 10, -4 },
              { 2812, 10, -4 },
              { -13775, 10, -4 },
              { -20436, 10, -4 },
              { 26964, 10, -4 },
              { -28336, 10, -4 },
              { -20061, 10, -4 },
              { -34452, 10, -4 },
              { -30343, 10, -4 },
              { 38977, 10, -4 },
              { 45173, 10, -4 },
              { 57221, 10, -4 },
              { 40128, 10, -4 },
              { 9312, 10, -4 },
              { 5104, 10, -4 },
              { -3092, 10, -4 },
              { -7464, 10, -4 },
              { 4067, 10, -4 },
              { 8596, 10, -4 },
              { 20112, 10, -4 },
              { -22076, 10, -4 },
              { -22978, 10, -4 },
              { -11588, 10, -4 },
              { 10694, 10, -4 },
              { -3827, 10, -4 },
              { 7634, 10, -4 },
              { -15696, 10, -4 },
              { -23331, 10, -4 },
              { -29638, 10, -4 },
              { 30134, 10, -4 },
              { 23875, 10, -4 },
              { -31742, 10, -4 },
              { -16901, 10, -4 },
              { -35015, 10, -4 },
              { 43121, 10, -4 },
              { -47494, 10, -4 },
              { 6547, 10, -3 },
              { 60689, 10, -4 },
              { 54863, 10, -4 },
              { 45483, 10, -4 },
              { 41857, 10, -4 },
              { 29381, 10, -4 }
            },
            y {
              { -24227, 10, -4 },
              { 7927, 10, -4 },
              { 21318, 10, -4 },
              { 12388, 10, -4 },
              { 12146, 10, -4 },
              { 7089, 10, -4 },
              { 584, 10, -4 },
              { -99, 10, -4 },
              { 13, 10, -3 },
              { 27028, 10, -4 },
              { 33789, 10, -4 },
              { -5643, 10, -4 },
              { 20676, 10, -4 },
              { 1457, 10, -4 },
              { -6677, 10, -4 },
              { -17147, 10, -4 },
              { -18135, 10, -4 },
              { -23353, 10, -4 },
              { -202, 10, -4 },
              { -116, 10, -2 },
              { -12552, 10, -4 },
              { -24896, 10, -4 },
              { 18197, 10, -4 },
              { 15371, 10, -4 },
              { 53, 10, -4 },
              { 4522, 10, -4 },
              { -7251, 10, -4 },
              { -9941, 10, -4 },
              { -1264, 10, -4 },
              { 3457, 10, -3 },
              { 19438, 10, -4 },
              { 31913, 10, -4 },
              { 31345, 10, -4 },
              { 41068, 10, -4 },
              { 38972, 10, -4 },
              { 29857, 10, -4 },
              { 15188, 10, -4 },
              { 23442, 10, -4 },
              { 7878, 10, -4 },
              { -7978, 10, -4 },
              { -3057, 10, -4 },
              { -21328, 10, -4 },
              { -3225, 10, -3 },
              { 9119, 10, -4 },
              { -31987, 10, -4 },
              { -17485, 10, -4 },
              { -2648, 10, -4 },
              { -18271, 10, -4 },
              { -27805, 10, -4 },
              { -3266, 10, -3 },
              { -25078, 10, -4 }
            },
            z {
              { -1116, 10, -3 },
              { 2618, 10, -4 },
              { 3476, 10, -4 },
              { -8155, 10, -4 },
              { 1143, 10, -3 },
              { -17023, 10, -4 },
              { 18235, 10, -4 },
              { -2333, 10, -4 },
              { -9036, 10, -4 },
              { 12766, 10, -4 },
              { -1628, 10, -4 },
              { 9953, 10, -4 },
              { -17166, 10, -4 },
              { 9721, 10, -4 },
              { -9312, 10, -4 },
              { 15042, 10, -4 },
              { -4171, 10, -4 },
              { 802, 10, -3 },
              { 886, 10, -4 },
              { -2738, 10, -4 },
              { -11664, 10, -4 },
              { 224, 10, -3 },
              { 19453, 10, -4 },
              { -2272, 10, -3 },
              { -24561, 10, -4 },
              { 27366, 10, -4 },
              { 21625, 10, -4 },
              { -6108, 10, -4 },
              { -16059, 10, -4 },
              { 7589, 10, -4 },
              { 16475, 10, -4 },
              { 21512, 10, -4 },
              { -8796, 10, -4 },
              { -6403, 10, -4 },
              { 6753, 10, -4 },
              { -20755, 10, -4 },
              { -26198, 10, -4 },
              { -11909, 10, -4 },
              { 18041, 10, -4 },
              { 14262, 10, -4 },
              { -18969, 10, -4 },
              { 24572, 10, -4 },
              { 12149, 10, -4 },
              { -2959, 10, -4 },
              { -6164, 10, -4 },
              { -6424, 10, -4 },
              { -1479, 10, -3 },
              { -20695, 10, -4 },
              { 11331, 10, -4 },
              { -5304, 10, -4 },
              { 4196, 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 "00034CDE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 733289, 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 { 37066, 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 {
                  "11315181 36 18339078173943758894",
                  "11578080 2 17274241950950951353",
                  "12363563 72 18411423950748027422",
                  "12553582 1 18334017211282275362",
                  "12633257 1 17274000002246795274",
                  "12788726 201 18191017915633389465",
                  "13004483 165 18341886389984517914",
                  "13134695 92 17984699180641241041",
                  "13533116 47 17837492213413906523",
                  "13544653 18 18340208599807173642",
                  "13583140 156 14045464384619888322",
                  "13631057 29 18411699873023205182",
                  "13911987 19 17541961113981055684",
                  "15295992 7 8718558233030357120",
                  "15475509 8 18335412462079371431",
                  "16752209 62 17895461566636450770",
                  "16945 1 17751333236229765801",
                  "17357779 13 18334288811939235222",
                  "1813 80 17988096598250579236",
                  "19784866 34 11025780007833754143",
                  "20775530 9 18193841676380111266",
                  "20871999 31 18113894936040380172",
                  "21069387 34 18055913436312680251",
                  "22620623 9 18334002870312165893",
                  "22907989 373 17895493448447655710",
                  "2306618 200 14979378553109055936",
                  "23175994 123 18336829796512211227",
                  "23419403 2 17915436463187690769",
                  "23559900 14 18335693962604677168",
                  "3027735 51 18335419002455512603",
                  "463206 1 18338514278006561647",
                  "474 4 8213882382606361927",
                  "484985 159 18059017155310231494",
                  "4921388 177 18264779761774823966",
                  "59755656 520 18052540967662034253",
                  "6786 2 17264711117578088433",
                  "84936 31 17765704011733752144",
                  "90316 7 14189571944501277330"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 4419, 10, -1 },
                  { 788, 10, -2 },
                  { 327, 10, -2 },
                  { 164, 10, -2 },
                  { 1137, 10, -2 },
                  { 92, 10, -2 },
                  { 0, 10, 0 },
                  { -774, 10, -2 },
                  { -251, 10, -2 },
                  { -226, 10, -2 },
                  { 14, 10, -2 },
                  { -66, 10, -2 },
                  { 2, 10, -1 },
                  { 24, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 934355, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2472, 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 {
              1,
              16,
              14,
              20,
              12,
              17,
              11,
              13,
              19,
              7,
              15,
              5,
              4,
              10,
              18,
              9,
              6,
              8,
              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 {
          "22",
          "1 -0.53",
          "12 -0.14",
          "14 0.41",
          "15 -0.15",
          "16 -0.15",
          "17 0.08",
          "18 -0.15",
          "19 -0.29",
          "2 -0.81",
          "20 -0.28",
          "21 0.14",
          "22 0.14",
          "4 0.14",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.45",
          "5 0.27",
          "7 0.14",
          "8 -0.14",
          "9 0.27"
        }
      },
      {
        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 { 3, 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 donor",
          "1 2 cation",
          "3 20 21 22 hydrophobe",
          "3 3 10 11 hydrophobe",
          "6 2 3 4 5 6 9 rings",
          "6 3 4 5 7 8 12 rings",
          "6 8 12 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}