PC-Compound ::= {
  id {
    id cid 3626996
  },
  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
    },
    element {
      s,
      o,
      o,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      17,
      18,
      19,
      19,
      19,
      20,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      26
    },
    aid2 {
      16,
      18,
      7,
      11,
      21,
      9,
      16,
      19,
      20,
      21,
      17,
      20,
      8,
      12,
      13,
      9,
      27,
      28,
      10,
      11,
      15,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      15,
      16,
      17,
      37,
      18,
      21,
      22,
      38,
      39,
      23,
      24,
      40,
      41,
      25,
      42,
      43,
      26,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      conformers {
        {
          x {
            { 118, 10, -4 },
            { -55543, 10, -4 },
            { 30998, 10, -4 },
            { -25495, 10, -4 },
            { 33031, 10, -4 },
            { 13537, 10, -4 },
            { -58462, 10, -4 },
            { -49074, 10, -4 },
            { -34612, 10, -4 },
            { -31567, 10, -4 },
            { -42333, 10, -4 },
            { -7294, 10, -3 },
            { -57604, 10, -4 },
            { -8232, 10, -4 },
            { -18124, 10, -4 },
            { -12684, 10, -4 },
            { 5982, 10, -4 },
            { 11682, 10, -4 },
            { 47623, 10, -4 },
            { 2643, 10, -3 },
            { 2587, 10, -3 },
            { 54071, 10, -4 },
            { 35096, 10, -4 },
            { 69353, 10, -4 },
            { 37362, 10, -4 },
            { 75516, 10, -4 },
            { -51673, 10, -4 },
            { -50202, 10, -4 },
            { -41914, 10, -4 },
            { -40692, 10, -4 },
            { -7605, 10, -3 },
            { -79831, 10, -4 },
            { -74163, 10, -4 },
            { -61057, 10, -4 },
            { -47404, 10, -4 },
            { -6373, 10, -3 },
            { -15336, 10, -4 },
            { 50388, 10, -4 },
            { 51772, 10, -4 },
            { 50426, 10, -4 },
            { 5094, 10, -3 },
            { 29774, 10, -4 },
            { 44568, 10, -4 },
            { 73088, 10, -4 },
            { 72566, 10, -4 },
            { 43826, 10, -4 },
            { 27881, 10, -4 },
            { 41975, 10, -4 },
            { 7219, 10, -3 },
            { 86433, 10, -4 },
            { 7276, 10, -3 }
          },
          y {
            { 22634, 10, -4 },
            { -12926, 10, -4 },
            { 23411, 10, -4 },
            { 15752, 10, -4 },
            { 406, 10, -4 },
            { -13528, 10, -4 },
            { 336, 10, -4 },
            { 1024, 10, -3 },
            { 6007, 10, -4 },
            { -7432, 10, -4 },
            { -17544, 10, -4 },
            { 3188, 10, -4 },
            { 1341, 10, -4 },
            { -1457, 10, -4 },
            { -11243, 10, -4 },
            { 11571, 10, -4 },
            { -1848, 10, -4 },
            { 10351, 10, -4 },
            { 1001, 10, -4 },
            { -11813, 10, -4 },
            { 12461, 10, -4 },
            { 3684, 10, -4 },
            { -24095, 10, -4 },
            { 4042, 10, -4 },
            { -30672, 10, -4 },
            { 6131, 10, -4 },
            { 10806, 10, -4 },
            { 20305, 10, -4 },
            { -20712, 10, -4 },
            { -26421, 10, -4 },
            { 13314, 10, -4 },
            { -3962, 10, -4 },
            { 2032, 10, -4 },
            { 11117, 10, -4 },
            { -75, 10, -4 },
            { -6424, 10, -4 },
            { -21598, 10, -4 },
            { 913, 10, -3 },
            { -8046, 10, -4 },
            { 13272, 10, -4 },
            { -3892, 10, -4 },
            { -31126, 10, -4 },
            { -22021, 10, -4 },
            { -5368, 10, -4 },
            { 12104, 10, -4 },
            { -39435, 10, -4 },
            { -3406, 10, -3 },
            { -23953, 10, -4 },
            { 15591, 10, -4 },
            { 638, 10, -3 },
            { -1981, 10, -4 }
          },
          z {
            { 6515, 10, -4 },
            { -66, 10, -4 },
            { 812, 10, -3 },
            { 4076, 10, -4 },
            { 4136, 10, -4 },
            { 787, 10, -4 },
            { -4706, 10, -4 },
            { 2399, 10, -4 },
            { 1865, 10, -4 },
            { -21, 10, -3 },
            { -2957, 10, -4 },
            { -475, 10, -4 },
            { -20017, 10, -4 },
            { 1894, 10, -4 },
            { -294, 10, -4 },
            { 3956, 10, -4 },
            { 2482, 10, -4 },
            { 4895, 10, -4 },
            { 4917, 10, -4 },
            { 1691, 10, -4 },
            { 5932, 10, -4 },
            { -864, 10, -3 },
            { -48, 10, -4 },
            { -7916, 10, -4 },
            { 13326, 10, -4 },
            { -21661, 10, -4 },
            { 13053, 10, -4 },
            { -1807, 10, -4 },
            { -13439, 10, -4 },
            { 3248, 10, -4 },
            { -3253, 10, -4 },
            { -5118, 10, -4 },
            { 10358, 10, -4 },
            { -23552, 10, -4 },
            { -23726, 10, -4 },
            { -24736, 10, -4 },
            { -205, 10, -3 },
            { 1175, 10, -3 },
            { 9388, 10, -4 },
            { -12549, 10, -4 },
            { -15917, 10, -4 },
            { -658, 10, -3 },
            { -5021, 10, -4 },
            { -3714, 10, -4 },
            { -1222, 10, -4 },
            { 12212, 10, -4 },
            { 17651, 10, -4 },
            { 2062, 10, -3 },
            { -26051, 10, -4 },
            { -20919, 10, -4 },
            { -28475, 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 "003757F400000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 606932, 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 { 50933, 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 {
                "10366900 7 18408889546755545672",
                "10673678 19 17605009176728337260",
                "10693767 8 17988085487840533094",
                "10906281 52 18340220604225195235",
                "11578080 2 17605266281917919324",
                "11719270 70 18336257973689658930",
                "11963148 33 18411693318539881246",
                "12011746 2 18342460356903125662",
                "12107183 9 17765999402736330961",
                "12236239 1 18040433278412115962",
                "12788726 201 18059297560728789960",
                "12838862 33 18269254877295313920",
                "13533116 47 18336257951381151771",
                "13540713 5 18122915222772778264",
                "13668630 136 17060336349033714575",
                "13685833 64 15554453981455325020",
                "13782708 43 14117520943549307044",
                "14123256 10 18410294713967782148",
                "14251764 18 18343582928748462099",
                "14617045 38 18411421708664179587",
                "14767858 380 18410018745403012748",
                "14931854 50 18410859837222193102",
                "15183329 4 18413386527896243817",
                "15196674 1 18340764845585509027",
                "15439362 3 17901393608717245156",
                "15537594 2 18343579650813170318",
                "16087824 20 18270122302340598161",
                "17349148 13 17774997982292329979",
                "17857418 61 18343292652924891011",
                "18222031 100 17561356275265269523",
                "18335252 98 17895203216301874987",
                "18608769 82 17968950815514894027",
                "18681886 176 17632573881617503888",
                "19319366 153 18187644683270524522",
                "200 152 17917704708952813369",
                "20105231 36 18272102616195122399",
                "2026 5 16844184342384111486",
                "21150785 3 17530968007631081285",
                "21267235 1 18272657878414805977",
                "220451 1 18412261731743424155",
                "221357 26 18202848751597005168",
                "23522609 53 18126593178650592744",
                "23559900 14 18340761654240562233",
                "239999 70 18060421343981762856",
                "25147074 1 18268718220725510120",
                "29717793 49 17418096541580016837",
                "3004659 81 18410571807645678544",
                "335352 9 18341891892982063605",
                "34797466 226 16773791520076043752",
                "350125 39 18411981343119282185",
                "3545911 37 18410291428349468609",
                "4073 2 18260830457488891067",
                "4098825 35 17531520976154281934",
                "4149490 64 17167866348626619378",
                "4325135 7 18334860511083456014",
                "5104073 3 18343862195885130139",
                "5486654 2 18410859871492442278",
                "59755656 215 18413109463766634694"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 51224, 10, -2 },
                { 1797, 10, -2 },
                { 23, 10, -1 },
                { 119, 10, -2 },
                { 63, 10, -2 },
                { 92, 10, -2 },
                { 61, 10, -2 },
                { -23, 10, -2 },
                { 869, 10, -2 },
                { 187, 10, -2 },
                { -83, 10, -2 },
                { 11, 10, -1 },
                { -11, 10, -2 },
                { -114, 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 { 1094561, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2903, 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 {
            2,
            5,
            9,
            8,
            1,
            4,
            6,
            7,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "20",
        "1 -0.08",
        "10 -0.14",
        "11 0.42",
        "15 -0.15",
        "16 0.3",
        "17 0.12",
        "18 -0.05",
        "19 0.3",
        "2 -0.56",
        "20 0.45",
        "21 0.71",
        "23 0.06",
        "3 -0.57",
        "37 0.15",
        "4 -0.57",
        "5 -0.42",
        "6 -0.57",
        "7 0.28",
        "8 0.14",
        "9 0.17"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 48, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "10",
        "1 2 acceptor",
        "1 25 hydrophobe",
        "1 26 hydrophobe",
        "1 3 acceptor",
        "1 4 acceptor",
        "3 7 12 13 hydrophobe",
        "5 1 14 16 17 18 rings",
        "6 2 7 8 9 10 11 rings",
        "6 4 9 10 14 15 16 rings",
        "6 5 6 17 18 20 21 rings"
      }
    }
  },
  count {
    heavy-atom 26,
    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
  }
}