PC-Compounds ::= {
  {
    id {
      id cid 70046570
    },
    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
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        19,
        29,
        27,
        30,
        28,
        31,
        7,
        10,
        11,
        23,
        24,
        54,
        7,
        8,
        12,
        32,
        33,
        34,
        9,
        35,
        36,
        10,
        37,
        38,
        39,
        40,
        13,
        41,
        42,
        16,
        17,
        14,
        43,
        44,
        15,
        45,
        46,
        18,
        47,
        48,
        19,
        49,
        20,
        50,
        21,
        23,
        22,
        22,
        51,
        24,
        25,
        52,
        53,
        26,
        27,
        55,
        28,
        56,
        28,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      order {
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 12,
        below 32,
        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,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65
        },
        conformers {
          {
            x {
              { -32926, 10, -4 },
              { 15416, 10, -4 },
              { 8895, 10, -4 },
              { 358, 10, -4 },
              { 28946, 10, -4 },
              { -17728, 10, -4 },
              { -8526, 10, -4 },
              { -2579, 10, -3 },
              { -16462, 10, -4 },
              { -7358, 10, -4 },
              { 9435, 10, -4 },
              { -26735, 10, -4 },
              { 20788, 10, -4 },
              { 28836, 10, -4 },
              { 39989, 10, -4 },
              { -25688, 10, -4 },
              { -36055, 10, -4 },
              { 34539, 10, -4 },
              { -3396, 10, -3 },
              { -44324, 10, -4 },
              { 28169, 10, -4 },
              { -43279, 10, -4 },
              { 34865, 10, -4 },
              { 2476, 10, -3 },
              { 24968, 10, -4 },
              { 18286, 10, -4 },
              { 18491, 10, -4 },
              { 15211, 10, -4 },
              { -4168, 10, -3 },
              { 2695, 10, -4 },
              { 5866, 10, -4 },
              { -11217, 10, -4 },
              { -2704, 10, -4 },
              { -14455, 10, -4 },
              { -31509, 10, -4 },
              { -33084, 10, -4 },
              { -22373, 10, -4 },
              { -1035, 10, -3 },
              { -13364, 10, -4 },
              { -545, 10, -4 },
              { 14002, 10, -4 },
              { 4175, 10, -4 },
              { 27447, 10, -4 },
              { 16769, 10, -4 },
              { 33281, 10, -4 },
              { 22338, 10, -4 },
              { 4555, 10, -3 },
              { 47157, 10, -4 },
              { -18445, 10, -4 },
              { -37042, 10, -4 },
              { -51576, 10, -4 },
              { -50007, 10, -4 },
              { 38765, 10, -4 },
              { 27805, 10, -4 },
              { 27494, 10, -4 },
              { 16015, 10, -4 },
              { -39485, 10, -4 },
              { -39779, 10, -4 },
              { -52178, 10, -4 },
              { 1927, 10, -4 },
              { -5348, 10, -4 },
              { 1667, 10, -4 },
              { 885, 10, -4 },
              { 14944, 10, -4 },
              { -121, 10, -3 }
            },
            y {
              { -279, 10, -2 },
              { -22898, 10, -4 },
              { -41023, 10, -4 },
              { 35029, 10, -4 },
              { -9598, 10, -4 },
              { 18307, 10, -4 },
              { 25528, 10, -4 },
              { 28459, 10, -4 },
              { 38742, 10, -4 },
              { 45185, 10, -4 },
              { 41385, 10, -4 },
              { 8157, 10, -4 },
              { 31849, 10, -4 },
              { 27792, 10, -4 },
              { 17959, 10, -4 },
              { -537, 10, -3 },
              { 12357, 10, -4 },
              { 5486, 10, -4 },
              { -147, 10, -2 },
              { 3027, 10, -4 },
              { -5392, 10, -4 },
              { -10501, 10, -4 },
              { 2608, 10, -4 },
              { -14718, 10, -4 },
              { -8209, 10, -4 },
              { -26768, 10, -4 },
              { -20223, 10, -4 },
              { -29346, 10, -4 },
              { -36899, 10, -4 },
              { -18478, 10, -4 },
              { -49849, 10, -4 },
              { 12881, 10, -4 },
              { 17845, 10, -4 },
              { 30738, 10, -4 },
              { 23335, 10, -4 },
              { 33721, 10, -4 },
              { 4648, 10, -3 },
              { 33879, 10, -4 },
              { 51235, 10, -4 },
              { 52006, 10, -4 },
              { 50324, 10, -4 },
              { 44762, 10, -4 },
              { 3696, 10, -3 },
              { 23202, 10, -4 },
              { 36683, 10, -4 },
              { 23181, 10, -4 },
              { 15232, 10, -4 },
              { 22799, 10, -4 },
              { -8744, 10, -4 },
              { 22837, 10, -4 },
              { 6306, 10, -4 },
              { -17205, 10, -4 },
              { 8138, 10, -4 },
              { -1419, 10, -3 },
              { -1161, 10, -4 },
              { -33415, 10, -4 },
              { -46959, 10, -4 },
              { -36998, 10, -4 },
              { -34838, 10, -4 },
              { -20872, 10, -4 },
              { -23645, 10, -4 },
              { -7648, 10, -4 },
              { -58595, 10, -4 },
              { -53494, 10, -4 },
              { -45347, 10, -4 }
            },
            z {
              { -866, 10, -4 },
              { 27821, 10, -4 },
              { 7957, 10, -4 },
              { 2629, 10, -4 },
              { -23623, 10, -4 },
              { 5802, 10, -4 },
              { -425, 10, -3 },
              { 14052, 10, -4 },
              { 20381, 10, -4 },
              { 9922, 10, -4 },
              { -6923, 10, -4 },
              { -1002, 10, -4 },
              { -10604, 10, -4 },
              { 1763, 10, -4 },
              { -1856, 10, -4 },
              { 2235, 10, -4 },
              { -10495, 10, -4 },
              { -833, 10, -3 },
              { -402, 10, -3 },
              { -16751, 10, -4 },
              { -1728, 10, -4 },
              { -13513, 10, -4 },
              { -2178, 10, -3 },
              { -11548, 10, -4 },
              { 11703, 10, -4 },
              { -8598, 10, -4 },
              { 14802, 10, -4 },
              { 4791, 10, -4 },
              { -7648, 10, -4 },
              { 32493, 10, -4 },
              { -2816, 10, -4 },
              { 1282, 10, -3 },
              { -9464, 10, -4 },
              { -11886, 10, -4 },
              { 21884, 10, -4 },
              { 7768, 10, -4 },
              { 2541, 10, -3 },
              { 2809, 10, -3 },
              { 3003, 10, -4 },
              { 15155, 10, -4 },
              { -247, 10, -3 },
              { -15942, 10, -4 },
              { -17674, 10, -4 },
              { -15937, 10, -4 },
              { 6394, 10, -4 },
              { 9291, 10, -4 },
              { 7194, 10, -4 },
              { -8606, 10, -4 },
              { 9602, 10, -4 },
              { -13177, 10, -4 },
              { -24144, 10, -4 },
              { -1875, 10, -3 },
              { -30211, 10, -4 },
              { -32553, 10, -4 },
              { 19578, 10, -4 },
              { -16835, 10, -4 },
              { -3924, 10, -4 },
              { -18434, 10, -4 },
              { -5299, 10, -4 },
              { 43134, 10, -4 },
              { 27162, 10, -4 },
              { 3126, 10, -3 },
              { 1499, 10, -4 },
              { -7744, 10, -4 },
              { -9863, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042CD36A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 860326, 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 { 50843, 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 {
                  "10032420 55 17898552418508120919",
                  "10675989 125 18192413196438014173",
                  "12553582 1 18338522919669892357",
                  "12788726 201 18129095629008778697",
                  "13122387 1 18267306421798827333",
                  "13402501 40 17471578105873206761",
                  "14279260 333 15588537428345698994",
                  "14674994 50 16092307328242570518",
                  "14725015 67 16609403841323182482",
                  "19026451 147 18337655465093353707",
                  "19319366 153 17248120651467342720",
                  "20764821 26 18047782513148741808",
                  "238 59 18261401082527439640",
                  "238918 7 16324849153759421225",
                  "3298306 158 17834945748414155293",
                  "4573279 73 17760667875792771686",
                  "463206 1 17907862056459028879",
                  "5895379 119 18125435302838526306",
                  "86090 222 17467634132422624347"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6104, 10, -1 },
                  { 76, 10, -1 },
                  { 714, 10, -2 },
                  { 222, 10, -2 },
                  { 46, 10, -1 },
                  { 38, 10, -2 },
                  { -123, 10, -2 },
                  { -165, 10, -2 },
                  { 405, 10, -2 },
                  { 54, 10, -2 },
                  { -183, 10, -2 },
                  { -67, 10, -2 },
                  { -66, 10, -2 },
                  { -196, 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 { 1299461, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3413, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              37,
              156,
              68,
              43,
              89,
              23,
              95,
              79,
              2,
              22,
              28,
              38,
              26,
              78,
              113,
              102,
              73,
              60,
              8,
              52,
              92,
              77,
              13,
              101,
              155,
              144,
              76,
              6,
              61,
              3,
              82,
              84,
              75,
              124,
              42,
              12,
              136,
              108,
              74,
              153,
              59,
              5,
              97,
              36,
              63,
              119,
              121,
              56,
              48,
              81,
              11,
              103,
              69,
              88,
              85,
              19,
              135,
              111,
              17,
              20,
              105,
              117,
              18,
              33,
              143,
              107,
              87,
              134,
              115,
              149,
              35,
              46,
              91,
              65,
              86,
              120,
              29,
              80,
              114,
              27,
              130,
              15,
              30,
              93,
              98,
              53,
              94,
              147,
              96,
              55,
              64,
              122,
              32,
              40,
              49,
              50,
              31,
              21,
              142,
              137,
              141,
              16,
              132,
              152,
              71,
              146,
              70,
              4,
              116,
              151,
              10,
              150,
              45,
              148,
              125,
              109,
              126,
              99,
              39,
              25,
              72,
              14,
              112,
              7,
              154,
              157,
              123,
              138,
              9,
              54,
              145,
              104,
              57,
              66,
              133,
              51,
              129,
              158,
              106,
              131,
              58,
              34,
              128,
              110,
              100,
              118,
              41,
              44,
              62,
              90,
              139,
              127,
              47,
              24,
              140,
              83,
              67
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.36",
          "10 0.27",
          "11 0.27",
          "12 -0.14",
          "15 0.18",
          "16 -0.15",
          "17 -0.15",
          "18 -0.18",
          "19 0.08",
          "2 -0.36",
          "20 -0.15",
          "22 -0.15",
          "23 -0.3",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "28 0.08",
          "29 0.28",
          "3 -0.36",
          "30 0.28",
          "31 0.28",
          "4 -0.81",
          "49 0.15",
          "5 0.03",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.27",
          "55 0.15",
          "56 0.15",
          "6 0.14",
          "7 0.27"
        }
      },
      {
        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 { 102, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 5 donor",
          "5 5 18 21 23 24 rings",
          "6 12 16 17 19 20 22 rings",
          "6 21 24 25 26 27 28 rings",
          "6 4 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 1
    }
  }
}