PC-Compounds ::= {
  {
    id {
      id cid 45051831
    },
    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,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
        11,
        50,
        12,
        51,
        13,
        24,
        67,
        9,
        13,
        40,
        7,
        8,
        12,
        13,
        9,
        10,
        34,
        11,
        17,
        35,
        15,
        36,
        14,
        16,
        37,
        14,
        38,
        18,
        39,
        19,
        20,
        41,
        42,
        43,
        44,
        45,
        21,
        46,
        22,
        47,
        48,
        49,
        27,
        28,
        23,
        52,
        24,
        53,
        25,
        54,
        55,
        26,
        29,
        26,
        30,
        56,
        57,
        58,
        31,
        59,
        32,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        33,
        68,
        33,
        69,
        70
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 12,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 10,
        bottom 9,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 6,
        top 17,
        bottom 11,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 15,
        bottom 7,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 7,
        top 14,
        bottom 16,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 8,
        bottom 14,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 6,
        bottom 18,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 4,
        top 26,
        bottom 22,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 23,
        top 26,
        bottom 30,
        below 56,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 17,
        ltop 8,
        lbottom 46,
        right 21,
        rtop 52,
        rbottom 23,
        parity opposite,
        type planar
      },
      planar {
        left 18,
        ltop 12,
        lbottom 47,
        right 22,
        rtop 53,
        rbottom 24,
        parity opposite,
        type planar
      }
    },
    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,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { -11597, 10, -4 },
              { -952, 10, -3 },
              { -2062, 10, -4 },
              { -3578, 10, -3 },
              { 18563, 10, -4 },
              { -337, 10, -4 },
              { 1304, 10, -3 },
              { -10353, 10, -4 },
              { 24516, 10, -4 },
              { 14239, 10, -4 },
              { -3912, 10, -4 },
              { -6081, 10, -4 },
              { 4814, 10, -4 },
              { 10449, 10, -4 },
              { 30987, 10, -4 },
              { 27548, 10, -4 },
              { -23501, 10, -4 },
              { -17393, 10, -4 },
              { 1878, 10, -3 },
              { 44085, 10, -4 },
              { -35447, 10, -4 },
              { -29929, 10, -4 },
              { -48587, 10, -4 },
              { -41128, 10, -4 },
              { -5529, 10, -3 },
              { -48509, 10, -4 },
              { 55953, 10, -4 },
              { 44356, 10, -4 },
              { -50762, 10, -4 },
              { -70093, 10, -4 },
              { 68094, 10, -4 },
              { 56495, 10, -4 },
              { 68365, 10, -4 },
              { 13264, 10, -4 },
              { -12968, 10, -4 },
              { 32195, 10, -4 },
              { 6698, 10, -4 },
              { -4497, 10, -4 },
              { 1986, 10, -4 },
              { 24036, 10, -4 },
              { 32902, 10, -4 },
              { 24362, 10, -4 },
              { 36215, 10, -4 },
              { 27411, 10, -4 },
              { 29169, 10, -4 },
              { -23149, 10, -4 },
              { -14892, 10, -4 },
              { 29172, 10, -4 },
              { 1532, 10, -3 },
              { -10847, 10, -4 },
              { -1116, 10, -3 },
              { -35928, 10, -4 },
              { -32644, 10, -4 },
              { -47447, 10, -4 },
              { -55144, 10, -4 },
              { -54977, 10, -4 },
              { -41502, 10, -4 },
              { -56003, 10, -4 },
              { 5587, 10, -3 },
              { 35188, 10, -4 },
              { -55203, 10, -4 },
              { -45589, 10, -4 },
              { -58892, 10, -4 },
              { -75214, 10, -4 },
              { -71245, 10, -4 },
              { -75201, 10, -4 },
              { -43201, 10, -4 },
              { 77334, 10, -4 },
              { 56708, 10, -4 },
              { 77816, 10, -4 }
            },
            y {
              { -40241, 10, -4 },
              { 3366, 10, -4 },
              { 3362, 10, -4 },
              { 34643, 10, -4 },
              { 1622, 10, -4 },
              { -4539, 10, -4 },
              { -9487, 10, -4 },
              { -16538, 10, -4 },
              { -278, 10, -3 },
              { -24976, 10, -4 },
              { -28569, 10, -4 },
              { 7598, 10, -4 },
              { 511, 10, -4 },
              { -31064, 10, -4 },
              { 8828, 10, -4 },
              { -29574, 10, -4 },
              { -13269, 10, -4 },
              { 15338, 10, -4 },
              { -37764, 10, -4 },
              { 12847, 10, -4 },
              { -13867, 10, -4 },
              { 16601, 10, -4 },
              { -1109, 10, -3 },
              { 23892, 10, -4 },
              { 1991, 10, -4 },
              { 14595, 10, -4 },
              { 6884, 10, -4 },
              { 22532, 10, -4 },
              { 30239, 10, -4 },
              { 1757, 10, -4 },
              { 10606, 10, -4 },
              { 26254, 10, -4 },
              { 20292, 10, -4 },
              { -5989, 10, -4 },
              { -19947, 10, -4 },
              { -10011, 10, -4 },
              { -28395, 10, -4 },
              { -27076, 10, -4 },
              { 14917, 10, -4 },
              { 4761, 10, -4 },
              { 5994, 10, -4 },
              { 17557, 10, -4 },
              { -27392, 10, -4 },
              { -40393, 10, -4 },
              { -24708, 10, -4 },
              { -10574, 10, -4 },
              { 2029, 10, -3 },
              { -39516, 10, -4 },
              { -41692, 10, -4 },
              { -41909, 10, -4 },
              { 11332, 10, -4 },
              { -16633, 10, -4 },
              { 11496, 10, -4 },
              { -10944, 10, -4 },
              { -1961, 10, -3 },
              { 2277, 10, -4 },
              { 11686, 10, -4 },
              { 20667, 10, -4 },
              { -696, 10, -4 },
              { 27277, 10, -4 },
              { 2288, 10, -3 },
              { 37755, 10, -4 },
              { 35508, 10, -4 },
              { 10779, 10, -4 },
              { 1179, 10, -4 },
              { -6868, 10, -4 },
              { 39317, 10, -4 },
              { 5958, 10, -4 },
              { 33799, 10, -4 },
              { 2319, 10, -3 }
            },
            z {
              { -3532, 10, -4 },
              { 24094, 10, -4 },
              { -20606, 10, -4 },
              { -5807, 10, -4 },
              { -10348, 10, -4 },
              { 2668, 10, -4 },
              { 9808, 10, -4 },
              { 851, 10, -4 },
              { 1943, 10, -4 },
              { 10695, 10, -4 },
              { -6661, 10, -4 },
              { 10874, 10, -4 },
              { -10896, 10, -4 },
              { -2611, 10, -4 },
              { 9397, 10, -4 },
              { 16818, 10, -4 },
              { -6034, 10, -4 },
              { 4504, 10, -4 },
              { -10734, 10, -4 },
              { 3165, 10, -4 },
              { 62, 10, -4 },
              { 9179, 10, -4 },
              { -6665, 10, -4 },
              { 2078, 10, -4 },
              { -1859, 10, -4 },
              { -7848, 10, -4 },
              { 7425, 10, -4 },
              { -6869, 10, -4 },
              { 12177, 10, -4 },
              { -5896, 10, -4 },
              { 1652, 10, -4 },
              { -12643, 10, -4 },
              { -8383, 10, -4 },
              { 20212, 10, -4 },
              { 10986, 10, -4 },
              { -942, 10, -4 },
              { 17939, 10, -4 },
              { -17517, 10, -4 },
              { 1215, 10, -3 },
              { -18301, 10, -4 },
              { 1983, 10, -3 },
              { 9837, 10, -4 },
              { 10521, 10, -4 },
              { 18567, 10, -4 },
              { 26499, 10, -4 },
              { -16555, 10, -4 },
              { -485, 10, -3 },
              { -8223, 10, -4 },
              { -20243, 10, -4 },
              { 602, 10, -3 },
              { 29429, 10, -4 },
              { 10568, 10, -4 },
              { 18392, 10, -4 },
              { -1758, 10, -3 },
              { -4444, 10, -4 },
              { 9095, 10, -4 },
              { -15803, 10, -4 },
              { -13133, 10, -4 },
              { 15214, 10, -4 },
              { -10265, 10, -4 },
              { 18953, 10, -4 },
              { 18263, 10, -4 },
              { 7048, 10, -4 },
              { -2381, 10, -4 },
              { -16774, 10, -4 },
              { -1483, 10, -4 },
              { -1001, 10, -3 },
              { 4963, 10, -4 },
              { -20453, 10, -4 },
              { -12879, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.01.29"
                },
                value sval "02AF6FB700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1063204, 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 { 56138, 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 {
                  "10411042 1 17547289364171698671",
                  "10759866 29 18271241625812856699",
                  "11007060 377 18198065970426534336",
                  "12107183 9 18335130961601772002",
                  "12236239 1 18041274482512369234",
                  "12390115 104 18272098196525626953",
                  "12422481 6 17822561703947604108",
                  "12788726 201 18060420213682496355",
                  "13140716 1 17904768030933899523",
                  "13631057 29 18271803579724060573",
                  "13726171 33 17489318434510443505",
                  "13757389 114 18124040289039507134",
                  "14790565 3 18409729582086818620",
                  "14840074 17 17603585270304632460",
                  "14856354 85 18267024049575171111",
                  "15064981 194 17535204559625651316",
                  "15163728 17 18410866455534726604",
                  "17980427 23 17822020829915438621",
                  "19611394 137 17824554191259087843",
                  "21033648 144 18187363178175548269",
                  "21756936 100 18272359906585002860",
                  "23559900 14 17771902731931628103",
                  "27425 322 17823980035788991801",
                  "3411729 13 18334572425973319494",
                  "350125 39 18339072684232067978",
                  "4058900 60 18334858311775942122",
                  "469060 322 18266199382011039427",
                  "5104073 3 18263087609406411481",
                  "5265222 85 18197217160018047484",
                  "5486654 2 18342174509670858613",
                  "59755656 215 18272938232721602750",
                  "59755656 520 18410568530959990062",
                  "6034566 193 17605852519210568428",
                  "9981440 41 18408892849385144019"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 65067, 10, -2 },
                  { 1458, 10, -2 },
                  { 437, 10, -2 },
                  { 143, 10, -2 },
                  { 435, 10, -2 },
                  { 258, 10, -2 },
                  { -23, 10, -2 },
                  { -1398, 10, -2 },
                  { 238, 10, -2 },
                  { 29, 10, -2 },
                  { 35, 10, -2 },
                  { 36, 10, -2 },
                  { -1, 10, -2 },
                  { -197, 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 { 1376449, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 36, 10, 1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.01.29"
            },
            value fval { 8, 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 {
          "42",
          "1 -0.68",
          "10 0.14",
          "11 0.42",
          "12 0.42",
          "13 0.57",
          "14 -0.28",
          "15 0.14",
          "17 -0.29",
          "18 -0.29",
          "19 -0.3",
          "2 -0.68",
          "20 -0.14",
          "21 -0.29",
          "22 -0.29",
          "23 0.14",
          "24 0.42",
          "27 -0.15",
          "28 -0.15",
          "3 -0.57",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "4 -0.68",
          "40 0.37",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.73",
          "50 0.4",
          "51 0.4",
          "52 0.15",
          "53 0.15",
          "59 0.15",
          "6 0.06",
          "60 0.15",
          "67 0.4",
          "68 0.15",
          "69 0.15",
          "70 0.15",
          "8 0.14",
          "9 0.3"
        }
      },
      {
        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 { 38, 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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 donor",
          "5 5 6 7 9 13 rings",
          "6 20 27 28 31 32 33 rings",
          "6 6 7 8 10 11 14 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 9,
      atom-chiral-def 9,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}