PC-Compounds ::= {
  {
    id {
      id cid 5362065
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        19,
        20,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        29,
        29,
        29
      },
      aid2 {
        15,
        19,
        27,
        28,
        17,
        21,
        39,
        21,
        22,
        12,
        29,
        30,
        45,
        30,
        15,
        17,
        18,
        16,
        22,
        33,
        24,
        26,
        28,
        28,
        43,
        44,
        16,
        31,
        17,
        32,
        20,
        21,
        20,
        34,
        35,
        23,
        24,
        25,
        36,
        26,
        37,
        38,
        27,
        40,
        30,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 1,
        top 10,
        bottom 16,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 11,
        top 15,
        bottom 17,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 12,
        ltop -1,
        lbottom 7,
        right 24,
        rtop 26,
        rbottom 22,
        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
        },
        conformers {
          {
            x {
              { 12677, 10, -4 },
              { -57972, 10, -4 },
              { 1534, 10, -3 },
              { 4635, 10, -3 },
              { 45751, 10, -4 },
              { -16561, 10, -4 },
              { -14479, 10, -4 },
              { -579, 10, -4 },
              { 7858, 10, -4 },
              { 23244, 10, -4 },
              { -7414, 10, -4 },
              { -26759, 10, -4 },
              { -50331, 10, -4 },
              { -71849, 10, -4 },
              { 15565, 10, -4 },
              { 4316, 10, -4 },
              { 14887, 10, -4 },
              { 35056, 10, -4 },
              { 30496, 10, -4 },
              { 39048, 10, -4 },
              { 42928, 10, -4 },
              { -16577, 10, -4 },
              { 51772, 10, -4 },
              { -27822, 10, -4 },
              { 63164, 10, -4 },
              { -40157, 10, -4 },
              { -42465, 10, -4 },
              { -60226, 10, -4 },
              { -14154, 10, -4 },
              { -1106, 10, -4 },
              { 19924, 10, -4 },
              { 1399, 10, -4 },
              { -9058, 10, -4 },
              { 31225, 10, -4 },
              { 34137, 10, -4 },
              { 51807, 10, -4 },
              { 72353, 10, -4 },
              { 64069, 10, -4 },
              { 51635, 10, -4 },
              { -36101, 10, -4 },
              { -15027, 10, -4 },
              { -2233, 10, -3 },
              { -79245, 10, -4 },
              { -73586, 10, -4 },
              { 7851, 10, -4 }
            },
            y {
              { -20984, 10, -4 },
              { -23528, 10, -4 },
              { 2225, 10, -4 },
              { -1624, 10, -4 },
              { 14208, 10, -4 },
              { -409, 10, -4 },
              { 19893, 10, -4 },
              { 51208, 10, -4 },
              { 3508, 10, -3 },
              { -10514, 10, -4 },
              { -10612, 10, -4 },
              { 13767, 10, -4 },
              { -475, 10, -4 },
              { -7317, 10, -4 },
              { -22103, 10, -4 },
              { -16758, 10, -4 },
              { -6447, 10, -4 },
              { -6827, 10, -4 },
              { -21351, 10, -4 },
              { -1194, 10, -3 },
              { 3269, 10, -4 },
              { -3095, 10, -4 },
              { -9029, 10, -4 },
              { 2174, 10, -4 },
              { -8066, 10, -4 },
              { -5511, 10, -4 },
              { -1788, 10, -3 },
              { -9126, 10, -4 },
              { 32427, 10, -4 },
              { 39346, 10, -4 },
              { -31569, 10, -4 },
              { -23871, 10, -4 },
              { -11843, 10, -4 },
              { -18725, 10, -4 },
              { -31625, 10, -4 },
              { -7462, 10, -4 },
              { -5753, 10, -4 },
              { -9879, 10, -4 },
              { 4782, 10, -4 },
              { -23784, 10, -4 },
              { 30834, 10, -4 },
              { 38723, 10, -4 },
              { -14262, 10, -4 },
              { 1046, 10, -4 },
              { 5594, 10, -3 }
            },
            z {
              { -16772, 10, -4 },
              { 1605, 10, -4 },
              { 23431, 10, -4 },
              { 18941, 10, -4 },
              { 2448, 10, -4 },
              { 23015, 10, -4 },
              { -332, 10, -4 },
              { -10733, 10, -4 },
              { 2959, 10, -4 },
              { 5215, 10, -4 },
              { 3955, 10, -4 },
              { -319, 10, -3 },
              { -7249, 10, -4 },
              { -14264, 10, -4 },
              { 1024, 10, -4 },
              { 10149, 10, -4 },
              { 15023, 10, -4 },
              { -415, 10, -4 },
              { -2078, 10, -3 },
              { -12315, 10, -4 },
              { 687, 10, -3 },
              { 1111, 10, -3 },
              { -18655, 10, -4 },
              { 2574, 10, -4 },
              { -1191, 10, -3 },
              { 62, 10, -3 },
              { 6268, 10, -4 },
              { -7449, 10, -4 },
              { -698, 10, -3 },
              { -4165, 10, -4 },
              { 4435, 10, -4 },
              { 17968, 10, -4 },
              { -6009, 10, -4 },
              { -31392, 10, -4 },
              { -19633, 10, -4 },
              { -29403, 10, -4 },
              { -17212, 10, -4 },
              { -1266, 10, -4 },
              { 24161, 10, -4 },
              { 12708, 10, -4 },
              { -17782, 10, -4 },
              { -3306, 10, -4 },
              { -14155, 10, -4 },
              { -19741, 10, -4 },
              { -9072, 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 "0051D19100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 689138, 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 { 8157, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10498660 4 18263078821138711413",
                  "10670039 82 18260838042907161036",
                  "12156800 1 14782032798718167661",
                  "12236239 1 14620798219209681011",
                  "12788726 201 18041840597978182665",
                  "1361 2 18270679895234437365",
                  "13782708 43 17988368070349262510",
                  "14725015 67 18335968823310867848",
                  "14790565 3 17617089206230723517",
                  "14840074 17 17988923405446311967",
                  "15475509 8 18341053996328439749",
                  "15664445 248 18409727374557790739",
                  "15961568 22 18336267933486618676",
                  "167882 2 17973443501514229141",
                  "17492 54 18189909780075682396",
                  "1813 80 18342460344329576975",
                  "20511986 3 16226318313628615055",
                  "21285901 2 18272089375089685476",
                  "21344244 246 18051136083922082461",
                  "235170 7 18129943369162910230",
                  "23522609 53 15553064297194340451",
                  "23557571 272 18339931415344438687",
                  "23559900 14 18337944719062673321",
                  "24771750 20 17825682320232838517",
                  "3298306 158 17756718794279998093",
                  "4017518 198 17548703332304915772",
                  "46194498 28 18202569467090104028",
                  "532947 4 18118685658901508345",
                  "54039377 194 15123522372011758206",
                  "6287921 2 17986663973027452241",
                  "6669772 16 17762631976419864981",
                  "6913067 236 18271798012787529898",
                  "7399639 24 18130213887931100202"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55909, 10, -2 },
                  { 1368, 10, -2 },
                  { 402, 10, -2 },
                  { 184, 10, -2 },
                  { 909, 10, -2 },
                  { 736, 10, -2 },
                  { -33, 10, -2 },
                  { -837, 10, -2 },
                  { 502, 10, -2 },
                  { 81, 10, -2 },
                  { 178, 10, -2 },
                  { -139, 10, -2 },
                  { -49, 10, -2 },
                  { 137, 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 { 116778, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 318, 10, 0 }
              }
            }
          }
        },
        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,
              32,
              28,
              20,
              27,
              8,
              26,
              23,
              12,
              13,
              33,
              25,
              3,
              7,
              31,
              15,
              16,
              14,
              24,
              19,
              2,
              17,
              9,
              22,
              6,
              29,
              18,
              5,
              30,
              21,
              4,
              11,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.45",
          "10 -0.39",
          "11 -0.65",
          "12 -0.51",
          "13 -0.57",
          "14 -0.88",
          "15 0.44",
          "16 0.28",
          "17 0.58",
          "18 0.12",
          "19 0.37",
          "2 -0.08",
          "20 -0.14",
          "21 0.71",
          "22 0.63",
          "23 -0.15",
          "24 0.54",
          "25 -0.3",
          "26 0.14",
          "27 -0.11",
          "28 0.46",
          "29 0.34",
          "3 -0.57",
          "30 0.66",
          "33 0.37",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.5",
          "4 -0.65",
          "40 0.15",
          "43 0.4",
          "44 0.4",
          "45 0.5",
          "5 -0.57",
          "6 -0.57",
          "7 -0.22",
          "8 -0.65",
          "9 -0.57"
        }
      },
      {
        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 { 96, 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 {
          "16",
          "1 11 donor",
          "1 12 acceptor",
          "1 14 donor",
          "1 25 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 13 14 28 cation",
          "3 4 5 21 anion",
          "3 8 9 30 anion",
          "4 10 15 16 17 rings",
          "5 2 13 26 27 28 rings",
          "6 1 10 15 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}