PC-Compounds ::= {
  {
    id {
      id cid 2888236
    },
    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
      },
      element {
        s,
        s,
        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,
        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,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        13,
        16,
        18,
        17,
        19,
        17,
        21,
        16,
        18,
        38,
        18,
        21,
        41,
        9,
        10,
        14,
        28,
        11,
        29,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        13,
        15,
        35,
        36,
        37,
        16,
        17,
        20,
        39,
        40,
        42,
        43,
        44,
        22,
        23,
        24,
        25,
        45,
        26,
        46,
        27,
        47,
        27,
        48,
        49
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 14,
        below 28,
        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
        },
        conformers {
          {
            x {
              { -20188, 10, -4 },
              { 672, 10, -3 },
              { -5384, 10, -4 },
              { -23638, 10, -4 },
              { 24012, 10, -4 },
              { 1284, 10, -4 },
              { 23894, 10, -4 },
              { -59718, 10, -4 },
              { -60353, 10, -4 },
              { -47212, 10, -4 },
              { -48172, 10, -4 },
              { -34923, 10, -4 },
              { -35564, 10, -4 },
              { -72394, 10, -4 },
              { -21409, 10, -4 },
              { -12397, 10, -4 },
              { -17252, 10, -4 },
              { 10255, 10, -4 },
              { -667, 10, -4 },
              { 12386, 10, -4 },
              { 29925, 10, -4 },
              { 44772, 10, -4 },
              { 51508, 10, -4 },
              { 51374, 10, -4 },
              { 65455, 10, -4 },
              { 65322, 10, -4 },
              { 72363, 10, -4 },
              { -59057, 10, -4 },
              { -60813, 10, -4 },
              { -69495, 10, -4 },
              { -48687, 10, -4 },
              { -4596, 10, -3 },
              { -49278, 10, -4 },
              { -47814, 10, -4 },
              { -72017, 10, -4 },
              { -73691, 10, -4 },
              { -81246, 10, -4 },
              { 5445, 10, -4 },
              { 904, 10, -4 },
              { -8112, 10, -4 },
              { 29979, 10, -4 },
              { 11024, 10, -4 },
              { 1991, 10, -3 },
              { 16236, 10, -4 },
              { 46275, 10, -4 },
              { 46319, 10, -4 },
              { 7094, 10, -3 },
              { 70707, 10, -4 },
              { 83222, 10, -4 }
            },
            y {
              { -21808, 10, -4 },
              { -28652, 10, -4 },
              { 19803, 10, -4 },
              { 2691, 10, -3 },
              { 6807, 10, -4 },
              { -6684, 10, -4 },
              { -12404, 10, -4 },
              { -82, 10, -4 },
              { -13762, 10, -4 },
              { 7859, 10, -4 },
              { -22526, 10, -4 },
              { -707, 10, -4 },
              { -14507, 10, -4 },
              { 8014, 10, -4 },
              { 3864, 10, -4 },
              { -6563, 10, -4 },
              { 17667, 10, -4 },
              { -1548, 10, -3 },
              { 3331, 10, -3 },
              { 33614, 10, -4 },
              { -194, 10, -3 },
              { -2035, 10, -4 },
              { 9908, 10, -4 },
              { -14064, 10, -4 },
              { 982, 10, -3 },
              { -14151, 10, -4 },
              { -2209, 10, -4 },
              { -1922, 10, -4 },
              { -12167, 10, -4 },
              { -19126, 10, -4 },
              { 11935, 10, -4 },
              { 16333, 10, -4 },
              { -26542, 10, -4 },
              { -31029, 10, -4 },
              { 17627, 10, -4 },
              { 1001, 10, -3 },
              { 262, 10, -3 },
              { 2148, 10, -4 },
              { 371, 10, -2 },
              { 39519, 10, -4 },
              { -18683, 10, -4 },
              { 29588, 10, -4 },
              { 27368, 10, -4 },
              { 43821, 10, -4 },
              { 1936, 10, -3 },
              { -23628, 10, -4 },
              { 19118, 10, -4 },
              { -23526, 10, -4 },
              { -2281, 10, -4 }
            },
            z {
              { 1, 10, -1 },
              { -15926, 10, -4 },
              { -6055, 10, -4 },
              { 5855, 10, -4 },
              { 9119, 10, -4 },
              { 254, 10, -4 },
              { -4303, 10, -4 },
              { 5853, 10, -4 },
              { -1288, 10, -4 },
              { 1447, 10, -4 },
              { 2048, 10, -4 },
              { 132, 10, -3 },
              { 1367, 10, -4 },
              { 3212, 10, -4 },
              { 88, 10, -3 },
              { 675, 10, -4 },
              { 616, 10, -4 },
              { -6116, 10, -4 },
              { -6699, 10, -4 },
              { -14361, 10, -4 },
              { 2861, 10, -4 },
              { 2952, 10, -4 },
              { 4504, 10, -4 },
              { 1488, 10, -4 },
              { 4592, 10, -4 },
              { 1578, 10, -4 },
              { 313, 10, -3 },
              { 16667, 10, -4 },
              { -12145, 10, -4 },
              { 1518, 10, -4 },
              { -8636, 10, -4 },
              { 8271, 10, -4 },
              { 12196, 10, -4 },
              { -4858, 10, -4 },
              { 8441, 10, -4 },
              { -7479, 10, -4 },
              { 6741, 10, -4 },
              { 3088, 10, -4 },
              { 3458, 10, -4 },
              { -11801, 10, -4 },
              { -9468, 10, -4 },
              { -24452, 10, -4 },
              { -9447, 10, -4 },
              { -15117, 10, -4 },
              { 5597, 10, -4 },
              { 675, 10, -4 },
              { 5792, 10, -4 },
              { 537, 10, -4 },
              { 3219, 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 "002C122C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 759616, 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 { 40689, 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 18053948350987445763",
                  "10165383 225 17918554622540153666",
                  "10906281 52 18265072330562454263",
                  "1100329 8 18263364861755393515",
                  "11524674 6 16702301273521538711",
                  "11578080 2 13109867942297313337",
                  "12166972 35 18340487867023248288",
                  "12236239 1 17967533484722613302",
                  "12516196 113 18260828219778968946",
                  "12838862 33 18338218411152675889",
                  "13140716 1 18267026244413683033",
                  "13402501 40 18343301465949907978",
                  "13533116 47 17749382616908805514",
                  "14117953 113 18411421687463481557",
                  "14341114 176 18408887334868454234",
                  "14394314 77 18261393309011277809",
                  "14933364 13 18413389843595347586",
                  "15849732 13 18341611546452766623",
                  "16087824 20 18263924338178220013",
                  "17492 89 17903078068888323371",
                  "17980427 23 18411419544427989583",
                  "18336668 15 18113338622065100317",
                  "19611394 137 18116727389853442995",
                  "20642791 13 18269562650367333781",
                  "20642791 178 18336558225993939813",
                  "21033648 29 17988066903026107986",
                  "21236236 1 18342175535762016520",
                  "21267235 1 18336269028586890251",
                  "21304253 13 18412263943504330297",
                  "23402539 116 18410570695486551591",
                  "23559900 14 18339917225405716641",
                  "24771293 8 18272375239940119777",
                  "25019877 29 17704072914979701230",
                  "335352 9 18408884049471622149",
                  "350125 39 18343581854521380472",
                  "4073 2 18115310098354522778",
                  "57527452 28 16081372933853843274",
                  "59755656 215 18131357375819275678",
                  "59755656 520 17458059387114431739",
                  "7226269 152 18260545611437404947"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53578, 10, -2 },
                  { 1768, 10, -2 },
                  { 329, 10, -2 },
                  { 93, 10, -2 },
                  { 89, 10, -1 },
                  { 185, 10, -2 },
                  { -29, 10, -2 },
                  { -271, 10, -2 },
                  { 464, 10, -2 },
                  { -68, 10, -2 },
                  { -135, 10, -2 },
                  { 26, 10, -2 },
                  { 4, 10, -2 },
                  { -3, 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 { 1114496, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3062, 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,
              20,
              28,
              30,
              23,
              36,
              6,
              31,
              17,
              24,
              18,
              25,
              21,
              4,
              16,
              29,
              13,
              14,
              33,
              32,
              35,
              2,
              15,
              37,
              27,
              10,
              8,
              5,
              12,
              26,
              3,
              22,
              19,
              11,
              34,
              7,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.08",
          "10 0.18",
          "11 0.18",
          "12 -0.18",
          "13 -0.14",
          "15 -0.09",
          "16 0.1",
          "17 0.81",
          "18 0.5",
          "19 0.28",
          "2 -0.38",
          "21 0.54",
          "22 0.09",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.43",
          "38 0.37",
          "4 -0.57",
          "41 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "6 -0.49",
          "7 -0.49"
        }
      },
      {
        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 { 88, 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 {
          "8",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "5 1 12 13 15 16 rings",
          "6 22 23 24 25 26 27 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 11
    }
  }
}