PC-Compounds ::= {
  {
    id {
      id cid 1580265
    },
    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
      },
      element {
        br,
        s,
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        24,
        12,
        13,
        13,
        11,
        14,
        18,
        42,
        9,
        11,
        13,
        14,
        16,
        33,
        10,
        28,
        29,
        14,
        30,
        31,
        12,
        15,
        17,
        32,
        18,
        19,
        20,
        21,
        22,
        23,
        34,
        24,
        35,
        25,
        36,
        26,
        37,
        26,
        38,
        27,
        27,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 2,
        lbottom 11,
        right 15,
        rtop 17,
        rbottom 32,
        parity same,
        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
        },
        conformers {
          {
            x {
              { 48907, 10, -4 },
              { 10676, 10, -4 },
              { -10588, 10, -4 },
              { -10167, 10, -4 },
              { -4251, 10, -3 },
              { -8319, 10, -4 },
              { -12692, 10, -4 },
              { -26822, 10, -4 },
              { -26229, 10, -4 },
              { -36333, 10, -4 },
              { -5841, 10, -4 },
              { 7843, 10, -4 },
              { -5458, 10, -4 },
              { -35747, 10, -4 },
              { 1663, 10, -3 },
              { -2352, 10, -3 },
              { 30351, 10, -4 },
              { -14353, 10, -4 },
              { -29621, 10, -4 },
              { 32605, 10, -4 },
              { 40708, 10, -4 },
              { -112, 10, -2 },
              { -26467, 10, -4 },
              { 45588, 10, -4 },
              { 53688, 10, -4 },
              { -17259, 10, -4 },
              { 56129, 10, -4 },
              { -28037, 10, -4 },
              { -277, 10, -2 },
              { -46465, 10, -4 },
              { -35175, 10, -4 },
              { 13913, 10, -4 },
              { -21937, 10, -4 },
              { -36819, 10, -4 },
              { 24353, 10, -4 },
              { 38935, 10, -4 },
              { -4038, 10, -4 },
              { -31173, 10, -4 },
              { 61896, 10, -4 },
              { -14803, 10, -4 },
              { 66303, 10, -4 },
              { -2236, 10, -4 }
            },
            y {
              { -27455, 10, -4 },
              { 20914, 10, -4 },
              { 36863, 10, -4 },
              { 13319, 10, -4 },
              { 2394, 10, -4 },
              { -16107, 10, -4 },
              { 24836, 10, -4 },
              { -2402, 10, -4 },
              { 29254, 10, -4 },
              { 19584, 10, -4 },
              { 17123, 10, -4 },
              { 14052, 10, -4 },
              { 27933, 10, -4 },
              { 5597, 10, -4 },
              { 6871, 10, -4 },
              { -15937, 10, -4 },
              { 3489, 10, -4 },
              { -22436, 10, -4 },
              { -22427, 10, -4 },
              { -8274, 10, -4 },
              { 12151, 10, -4 },
              { -35778, 10, -4 },
              { -3577, 10, -3 },
              { -11465, 10, -4 },
              { 8961, 10, -4 },
              { -42444, 10, -4 },
              { -2845, 10, -4 },
              { 29997, 10, -4 },
              { 39274, 10, -4 },
              { 23418, 10, -4 },
              { 18893, 10, -4 },
              { 2899, 10, -4 },
              { 1784, 10, -4 },
              { -18017, 10, -4 },
              { -14964, 10, -4 },
              { 21375, 10, -4 },
              { -41102, 10, -4 },
              { -40974, 10, -4 },
              { 15671, 10, -4 },
              { -52831, 10, -4 },
              { -518, 10, -3 },
              { -22302, 10, -4 }
            },
            z {
              { -12645, 10, -4 },
              { -10455, 10, -4 },
              { -24542, 10, -4 },
              { 20593, 10, -4 },
              { 11968, 10, -4 },
              { -2091, 10, -3 },
              { 228, 10, -4 },
              { -4834, 10, -4 },
              { 2224, 10, -4 },
              { -3788, 10, -4 },
              { 9793, 10, -4 },
              { 5006, 10, -4 },
              { -1138, 10, -3 },
              { 225, 10, -3 },
              { 1202, 10, -3 },
              { -2345, 10, -4 },
              { 7808, 10, -4 },
              { -10453, 10, -4 },
              { 8273, 10, -4 },
              { 851, 10, -4 },
              { 10897, 10, -4 },
              { -7873, 10, -4 },
              { 10849, 10, -4 },
              { -313, 10, -3 },
              { 6917, 10, -4 },
              { 2776, 10, -4 },
              { -98, 10, -4 },
              { 13017, 10, -4 },
              { -1924, 10, -4 },
              { -2063, 10, -4 },
              { -14665, 10, -4 },
              { 21776, 10, -4 },
              { -12721, 10, -4 },
              { 14997, 10, -4 },
              { -1492, 10, -4 },
              { 16363, 10, -4 },
              { -14075, 10, -4 },
              { 19142, 10, -4 },
              { 9278, 10, -4 },
              { 4785, 10, -4 },
              { -3129, 10, -4 },
              { -25294, 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 "00181CE900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 669119, 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 { 45675, 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 {
                  "10305334 12 16407055738807407258",
                  "11014199 57 17977101589173278706",
                  "11315621 246 18335428980550082780",
                  "11370993 144 17918278644994916576",
                  "11552529 35 17416958607411810788",
                  "12422481 6 18197524907441265579",
                  "12633257 1 15984554436932518858",
                  "13402501 40 18200596869735764998",
                  "14251757 5 18411140238330498442",
                  "14910302 57 18338231545305137404",
                  "15927050 60 17982165618457535217",
                  "16110190 28 18339369689456891928",
                  "17627616 140 17328036369268714214",
                  "19958102 18 18265045839209434742",
                  "20775530 9 18049715514519752714",
                  "21133410 230 17901987112909384331",
                  "23559900 14 18273207617460749680",
                  "2818148 4 17830467433227685691",
                  "3298306 158 17762327020782476678",
                  "340366 18 18187082910105824821",
                  "5080951 261 18042941260773524568",
                  "5265222 85 18266469715252376764",
                  "56633871 153 18053672657422448387",
                  "57091435 65 17545607111232358622",
                  "6433294 58 18268994185755519434",
                  "6437827 68 18195810670325349838",
                  "7097593 13 17905893926408475183"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54172, 10, -2 },
                  { 957, 10, -2 },
                  { 538, 10, -2 },
                  { 168, 10, -2 },
                  { 1373, 10, -2 },
                  { 307, 10, -2 },
                  { 49, 10, -2 },
                  { 237, 10, -2 },
                  { -11, 10, -1 },
                  { -476, 10, -2 },
                  { 185, 10, -2 },
                  { -17, 10, -2 },
                  { -69, 10, -2 },
                  { 186, 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 { 1128315, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3138, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              68,
              229,
              130,
              218,
              239,
              127,
              202,
              84,
              82,
              236,
              3,
              51,
              67,
              106,
              213,
              53,
              88,
              95,
              220,
              129,
              31,
              188,
              190,
              208,
              72,
              235,
              178,
              171,
              166,
              177,
              110,
              80,
              162,
              91,
              160,
              116,
              197,
              30,
              191,
              170,
              2,
              65,
              32,
              156,
              38,
              161,
              196,
              50,
              200,
              150,
              74,
              21,
              13,
              148,
              151,
              93,
              59,
              78,
              26,
              223,
              222,
              132,
              114,
              140,
              212,
              94,
              134,
              128,
              136,
              240,
              124,
              52,
              71,
              69,
              85,
              23,
              172,
              145,
              44,
              97,
              185,
              73,
              199,
              230,
              41,
              237,
              92,
              142,
              231,
              183,
              155,
              34,
              180,
              158,
              138,
              81,
              189,
              62,
              216,
              22,
              238,
              49,
              6,
              126,
              214,
              123,
              17,
              187,
              233,
              28,
              226,
              35,
              157,
              9,
              107,
              192,
              143,
              45,
              225,
              121,
              103,
              163,
              117,
              201,
              186,
              10,
              164,
              39,
              36,
              47,
              165,
              184,
              64,
              60,
              181,
              173,
              232,
              89,
              96,
              18,
              198,
              24,
              12,
              193,
              122,
              11,
              111,
              118,
              182,
              104,
              146,
              61,
              43,
              176,
              204,
              42,
              48,
              86,
              141,
              8,
              153,
              54,
              76,
              125,
              112,
              14,
              109,
              90,
              105,
              206,
              5,
              46,
              75,
              227,
              98,
              29,
              115,
              174,
              77,
              15,
              4,
              224,
              37,
              101,
              234,
              27,
              168,
              16,
              135,
              219,
              147,
              169,
              40,
              57,
              159,
              195,
              20,
              215,
              133,
              113,
              25,
              149,
              100,
              99,
              63,
              83,
              108,
              56,
              167,
              139,
              70,
              7,
              194,
              203,
              207,
              19,
              205,
              120,
              217,
              119,
              66,
              228,
              102,
              175,
              154,
              55,
              209,
              211,
              79,
              58,
              152,
              179,
              221,
              144,
              131,
              137,
              87,
              33,
              210
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.11",
          "10 0.06",
          "11 0.62",
          "12 0.12",
          "13 0.58",
          "14 0.57",
          "15 -0.18",
          "16 0.12",
          "17 0.03",
          "18 0.08",
          "19 -0.15",
          "2 -0.24",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.11",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.38",
          "32 0.15",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.45",
          "5 -0.57",
          "6 -0.53",
          "7 -0.42",
          "8 -0.55",
          "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 { 64, 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 {
          "9",
          "1 1 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 8 donor",
          "5 2 7 11 12 13 rings",
          "6 16 18 19 22 23 26 rings",
          "6 17 20 21 24 25 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}