PC-Compounds ::= {
  {
    id {
      id cid 70296765
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22
      },
      aid2 {
        23,
        6,
        8,
        12,
        7,
        9,
        26,
        6,
        11,
        23,
        42,
        43,
        7,
        13,
        11,
        17,
        10,
        24,
        25,
        14,
        15,
        18,
        16,
        27,
        16,
        28,
        19,
        21,
        20,
        23,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        22,
        36,
        22,
        37,
        38,
        39,
        40,
        41
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -27302, 10, -4 },
              { 34343, 10, -4 },
              { -2425, 10, -4 },
              { 21955, 10, -4 },
              { -14856, 10, -4 },
              { 21515, 10, -4 },
              { 10369, 10, -4 },
              { 4312, 10, -3 },
              { -1404, 10, -3 },
              { -26561, 10, -4 },
              { 35272, 10, -4 },
              { 3697, 10, -3 },
              { 13125, 10, -4 },
              { -33297, 10, -4 },
              { -31445, 10, -4 },
              { 26668, 10, -4 },
              { 57783, 10, -4 },
              { 39499, 10, -4 },
              { -44916, 10, -4 },
              { -43064, 10, -4 },
              { -28286, 10, -4 },
              { -498, 10, -2 },
              { -24624, 10, -4 },
              { -14577, 10, -4 },
              { -13332, 10, -4 },
              { -3529, 10, -4 },
              { 4727, 10, -3 },
              { 5368, 10, -4 },
              { 28152, 10, -4 },
              { 60775, 10, -4 },
              { 61443, 10, -4 },
              { 62845, 10, -4 },
              { 45152, 10, -4 },
              { 30861, 10, -4 },
              { 45828, 10, -4 },
              { -50296, 10, -4 },
              { -46973, 10, -4 },
              { -17876, 10, -4 },
              { -29205, 10, -4 },
              { -34058, 10, -4 },
              { -58849, 10, -4 },
              { -12482, 10, -4 },
              { -9739, 10, -4 }
            },
            y {
              { 7038, 10, -4 },
              { -4503, 10, -4 },
              { -415, 10, -3 },
              { 11673, 10, -4 },
              { 21004, 10, -4 },
              { 34, 10, -4 },
              { -8193, 10, -4 },
              { 4939, 10, -4 },
              { -11814, 10, -4 },
              { -4907, 10, -4 },
              { 14747, 10, -4 },
              { -16484, 10, -4 },
              { -19841, 10, -4 },
              { -9594, 10, -4 },
              { 6162, 10, -4 },
              { -24224, 10, -4 },
              { 3805, 10, -4 },
              { 27259, 10, -4 },
              { -3212, 10, -4 },
              { 12545, 10, -4 },
              { -21435, 10, -4 },
              { 7857, 10, -4 },
              { 11292, 10, -4 },
              { -13105, 10, -4 },
              { -21986, 10, -4 },
              { 4681, 10, -4 },
              { -19228, 10, -4 },
              { -26655, 10, -4 },
              { -33657, 10, -4 },
              { 3241, 10, -4 },
              { -5139, 10, -4 },
              { 1245, 10, -3 },
              { 33516, 10, -4 },
              { 33029, 10, -4 },
              { 25163, 10, -4 },
              { -6737, 10, -4 },
              { 2118, 10, -3 },
              { -20016, 10, -4 },
              { -30555, 10, -4 },
              { -23031, 10, -4 },
              { 12826, 10, -4 },
              { 24532, 10, -4 },
              { 24871, 10, -4 }
            },
            z {
              { 28581, 10, -4 },
              { 1282, 10, -4 },
              { -48, 10, -3 },
              { -7889, 10, -4 },
              { 15318, 10, -4 },
              { -1687, 10, -4 },
              { 2231, 10, -4 },
              { -3391, 10, -4 },
              { 3118, 10, -4 },
              { -153, 10, -3 },
              { -8963, 10, -4 },
              { 7804, 10, -4 },
              { 8578, 10, -4 },
              { -12808, 10, -4 },
              { 5412, 10, -4 },
              { 11506, 10, -4 },
              { -2158, 10, -4 },
              { -15455, 10, -4 },
              { -17147, 10, -4 },
              { 1074, 10, -4 },
              { -20412, 10, -4 },
              { -10205, 10, -4 },
              { 17221, 10, -4 },
              { 14011, 10, -4 },
              { -854, 10, -4 },
              { -537, 10, -3 },
              { 9713, 10, -4 },
              { 11923, 10, -4 },
              { 1662, 10, -3 },
              { 8359, 10, -4 },
              { -7304, 10, -4 },
              { -6568, 10, -4 },
              { -8477, 10, -4 },
              { -18906, 10, -4 },
              { -24135, 10, -4 },
              { -25907, 10, -4 },
              { 6398, 10, -4 },
              { -23502, 10, -4 },
              { -14426, 10, -4 },
              { -29592, 10, -4 },
              { -1358, 10, -3 },
              { 6101, 10, -4 },
              { 2318, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0430A4BD00000009"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 640477, 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 { 40714, 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 {
                  "10498660 4 17704068495363023601",
                  "11049842 53 16986326953989418742",
                  "11578080 2 17981287227950418585",
                  "11640471 11 18340778069473425531",
                  "11796584 16 16199605563078767390",
                  "12236239 1 18342171150637382414",
                  "12553582 1 17561360712620821787",
                  "12788726 201 17775003449817424641",
                  "13009979 54 18128251186492830178",
                  "13583140 156 17821740437296425163",
                  "14251757 5 18057033821376377767",
                  "14848178 96 18188772893753357684",
                  "14910302 57 16056602014911345437",
                  "15183329 4 18129953287070773422",
                  "15961568 22 16916201395640091840",
                  "16752209 62 17632289052171426399",
                  "17818456 19 17628634150581610370",
                  "1813 80 17905608800989813370",
                  "20511986 3 18340469106595504053",
                  "20645477 70 17895187758392946426",
                  "20693207 138 14189579654025582429",
                  "20715895 44 17763173645385561517",
                  "21033648 29 16081353159745070367",
                  "21033650 10 16915969325692908328",
                  "212916 134 14273726331688207821",
                  "23557571 272 15985387772008841544",
                  "23559900 14 17060047168511154146",
                  "2838139 119 17680692737156465269",
                  "469060 322 17390242747142805115",
                  "474 4 18259704514684849634",
                  "6034566 193 17244444198138187740",
                  "633830 44 18336000739138432694",
                  "7495541 125 14764623127820365738",
                  "7615 1 18343299232377036130"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44754, 10, -2 },
                  { 1143, 10, -2 },
                  { 241, 10, -2 },
                  { 185, 10, -2 },
                  { 298, 10, -2 },
                  { 2, 10, -2 },
                  { 55, 10, -2 },
                  { 346, 10, -2 },
                  { -328, 10, -2 },
                  { 211, 10, -2 },
                  { -17, 10, -2 },
                  { -236, 10, -2 },
                  { 2, 10, -1 },
                  { -274, 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 { 974538, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2463, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              9,
              48,
              67,
              45,
              7,
              50,
              55,
              13,
              62,
              39,
              58,
              33,
              25,
              59,
              60,
              42,
              5,
              64,
              57,
              44,
              63,
              61,
              52,
              26,
              21,
              18,
              46,
              31,
              35,
              34,
              15,
              40,
              41,
              20,
              54,
              29,
              36,
              8,
              6,
              66,
              27,
              43,
              65,
              32,
              23,
              49,
              47,
              37,
              51,
              53,
              3,
              19,
              24,
              38,
              28,
              56,
              22,
              17,
              1,
              4,
              30,
              2,
              11,
              14,
              12,
              16,
              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 {
          "32",
          "1 -0.57",
          "10 -0.14",
          "11 0.05",
          "12 -0.18",
          "13 -0.15",
          "14 -0.14",
          "15 0.09",
          "16 -0.15",
          "17 0.18",
          "18 0.18",
          "19 -0.15",
          "2 0.33",
          "20 -0.15",
          "21 0.14",
          "22 -0.15",
          "23 0.54",
          "26 0.4",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.87",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "41 0.15",
          "42 0.37",
          "43 0.37",
          "5 -0.8",
          "6 0.14",
          "7 0.15",
          "8 -0.33",
          "9 0.51"
        }
      },
      {
        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 { 4, 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 {
          "8",
          "1 1 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 5 donor",
          "3 2 4 6 cation",
          "5 2 4 6 8 11 rings",
          "6 10 14 15 19 20 22 rings",
          "6 2 6 7 12 13 16 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}