PC-Compounds ::= {
  {
    id {
      id cid 67247112
    },
    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
      },
      element {
        s,
        f,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        6,
        12,
        16,
        7,
        9,
        12,
        10,
        11,
        31,
        12,
        13,
        13,
        8,
        21,
        22,
        10,
        23,
        24,
        11,
        25,
        26,
        27,
        28,
        29,
        30,
        14,
        15,
        32,
        33,
        16,
        17,
        18,
        19,
        34,
        20,
        35,
        20,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -10386, 10, -4 },
              { 22176, 10, -4 },
              { -23896, 10, -4 },
              { -53112, 10, -4 },
              { -1923, 10, -4 },
              { 4788, 10, -4 },
              { -25467, 10, -4 },
              { -34476, 10, -4 },
              { -34356, 10, -4 },
              { -4938, 10, -3 },
              { -48164, 10, -4 },
              { -12292, 10, -4 },
              { 7309, 10, -4 },
              { 20068, 10, -4 },
              { 30389, 10, -4 },
              { 30818, 10, -4 },
              { 39422, 10, -4 },
              { 4028, 10, -3 },
              { 48886, 10, -4 },
              { 49315, 10, -4 },
              { -2932, 10, -3 },
              { -15707, 10, -4 },
              { -31536, 10, -4 },
              { -32975, 10, -4 },
              { -31257, 10, -4 },
              { -35826, 10, -4 },
              { -52812, 10, -4 },
              { -54847, 10, -4 },
              { -55125, 10, -4 },
              { -48401, 10, -4 },
              { -63308, 10, -4 },
              { 18134, 10, -4 },
              { 24526, 10, -4 },
              { 39179, 10, -4 },
              { 40609, 10, -4 },
              { 55917, 10, -4 },
              { 56681, 10, -4 }
            },
            y {
              { 24412, 10, -4 },
              { -20421, 10, -4 },
              { 1171, 10, -4 },
              { -1286, 10, -4 },
              { 1345, 10, -4 },
              { 23987, 10, -4 },
              { -13359, 10, -4 },
              { -17165, 10, -4 },
              { 9288, 10, -4 },
              { -15038, 10, -4 },
              { 2714, 10, -4 },
              { 7376, 10, -4 },
              { 11126, 10, -4 },
              { 7233, 10, -4 },
              { 1583, 10, -4 },
              { -12121, 10, -4 },
              { 10141, 10, -4 },
              { -17269, 10, -4 },
              { 4993, 10, -4 },
              { -8712, 10, -4 },
              { -17339, 10, -4 },
              { -18172, 10, -4 },
              { -11617, 10, -4 },
              { -27799, 10, -4 },
              { 11807, 10, -4 },
              { 18705, 10, -4 },
              { -21944, 10, -4 },
              { -17811, 10, -4 },
              { 1018, 10, -3 },
              { -5607, 10, -4 },
              { -814, 10, -4 },
              { -193, 10, -4 },
              { 1576, 10, -3 },
              { 20838, 10, -4 },
              { -27939, 10, -4 },
              { 11657, 10, -4 },
              { -1272, 10, -3 }
            },
            z {
              { -102, 10, -3 },
              { 849, 10, -3 },
              { -496, 10, -3 },
              { 1356, 10, -4 },
              { 5176, 10, -4 },
              { 6026, 10, -4 },
              { -425, 10, -3 },
              { 748, 10, -3 },
              { -11274, 10, -4 },
              { 4754, 10, -4 },
              { -11835, 10, -4 },
              { -211, 10, -4 },
              { 8467, 10, -4 },
              { 14714, 10, -4 },
              { 5043, 10, -4 },
              { 2485, 10, -4 },
              { -126, 10, -3 },
              { -6378, 10, -4 },
              { -10122, 10, -4 },
              { -12682, 10, -4 },
              { -13711, 10, -4 },
              { -2852, 10, -4 },
              { 16482, 10, -4 },
              { 9716, 10, -4 },
              { -21492, 10, -4 },
              { -5847, 10, -4 },
              { -3052, 10, -4 },
              { 13848, 10, -4 },
              { -15871, 10, -4 },
              { -18976, 10, -4 },
              { 1203, 10, -4 },
              { 22569, 10, -4 },
              { 20014, 10, -4 },
              { 642, 10, -4 },
              { -837, 10, -3 },
              { -15032, 10, -4 },
              { -19583, 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 "04021C0800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 42156, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35748, 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 18187081745858113148",
                  "11128504 68 16442783535390262558",
                  "11543360 7 17458063754968836492",
                  "12553582 1 18343010112332099558",
                  "12596602 18 14045731634501326078",
                  "12616999 72 18113613474244074378",
                  "12633257 1 14117524259174492515",
                  "12670546 177 17748826327858387252",
                  "12760667 363 17917715647680888230",
                  "12788726 201 18269833116836489105",
                  "128620 24 16877941650356425867",
                  "12892183 10 11959722772705684900",
                  "13402501 40 18411423933652924407",
                  "13533116 47 17700968006328857975",
                  "13544653 18 17917709114814123785",
                  "14251757 5 18114187466563993867",
                  "14251764 30 18343588455643865663",
                  "14252887 29 17774993614120809696",
                  "14366163 111 17095520690741549820",
                  "14386348 63 18413106186279345755",
                  "14617045 38 18334861623575444195",
                  "14790565 3 17688870839824090613",
                  "15188451 53 13973666335603208437",
                  "15537594 2 18060139868604256158",
                  "15635459 17 18273213084315755094",
                  "16752209 62 17987507126578504232",
                  "17349148 13 15985101959674376461",
                  "1813 80 17203338818320806224",
                  "193927 3 17917157121722954462",
                  "20281475 54 18411418367211265672",
                  "204376 136 11314029067241006809",
                  "20567600 254 8358262505618116954",
                  "20645477 70 17988629831124806164",
                  "20871999 31 18334014964803200337",
                  "21713013 43 18335140847946619812",
                  "2215653 11 18341885295479514077",
                  "22950370 63 18413395336541884521",
                  "23175994 123 18202561809153287673",
                  "235170 7 17240754060652362423",
                  "23557571 272 18113333124338123564",
                  "23559900 14 18408598175826193772",
                  "239999 70 18341895225465066012",
                  "2838139 119 15719398365036352134",
                  "2871803 45 18411138022264426258",
                  "3004659 81 18187079512792117602",
                  "314173 41 18411698819996302536",
                  "314173 85 18060415811372932464",
                  "328317 168 14562533989693077580",
                  "3323516 105 18409165545248039930",
                  "345986 75 16773517655338809226",
                  "351380 180 9943811083973661775",
                  "46194498 28 17895759641661819117",
                  "465052 167 17703793642956871606",
                  "474 4 11674878896472618656",
                  "5104073 3 18058726897741969024",
                  "94968 8 18273493473103115440",
                  "960060 61 18343012302907832836"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38824, 10, -2 },
                  { 1188, 10, -2 },
                  { 224, 10, -2 },
                  { 118, 10, -2 },
                  { 254, 10, -2 },
                  { 32, 10, -2 },
                  { 5, 10, -2 },
                  { -464, 10, -2 },
                  { 355, 10, -2 },
                  { 8, 10, -2 },
                  { -27, 10, -2 },
                  { -28, 10, -2 },
                  { 2, 10, -2 },
                  { 102, 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 { 807383, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2225, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              172,
              363,
              101,
              162,
              364,
              392,
              201,
              322,
              351,
              489,
              325,
              332,
              258,
              15,
              548,
              73,
              563,
              317,
              389,
              569,
              349,
              334,
              41,
              30,
              300,
              572,
              213,
              59,
              153,
              132,
              129,
              44,
              126,
              212,
              78,
              121,
              435,
              95,
              543,
              174,
              75,
              503,
              259,
              12,
              575,
              557,
              136,
              124,
              191,
              235,
              14,
              197,
              54,
              361,
              18,
              215,
              528,
              420,
              7,
              473,
              11,
              29,
              82,
              65,
              154,
              67,
              453,
              192,
              316,
              324,
              366,
              472,
              23,
              321,
              296,
              499,
              10,
              40,
              430,
              433,
              161,
              327,
              36,
              31,
              276,
              247,
              538,
              113,
              8,
              274,
              96,
              298,
              20,
              241,
              9,
              502,
              21,
              16,
              137,
              459,
              292,
              505,
              27,
              47,
              418,
              189,
              250,
              207,
              291,
              387,
              275,
              390,
              51,
              195,
              260,
              267,
              285,
              188,
              2,
              19,
              350,
              17,
              447,
              439,
              480,
              217,
              377,
              232,
              24,
              169,
              288,
              231,
              506,
              397,
              34,
              97,
              28,
              342,
              164,
              3,
              280,
              284,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 0.18",
          "10 0.27",
          "11 0.27",
          "12 0.46",
          "13 0.34",
          "14 0.32",
          "15 -0.14",
          "16 0.19",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "3 -0.82",
          "31 0.36",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.9",
          "5 -0.57",
          "6 -0.51",
          "7 0.37",
          "9 0.37"
        }
      },
      {
        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 { 44, 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 {
          "7",
          "1 4 cation",
          "1 4 donor",
          "3 3 5 12 cation",
          "3 5 6 13 cation",
          "5 1 5 6 12 13 rings",
          "6 15 16 17 18 19 20 rings",
          "7 3 4 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 1
    }
  }
}