PC-Compound ::= {
  id {
    id cid 59304031
  },
  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
    },
    element {
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      16
    },
    aid2 {
      6,
      35,
      15,
      37,
      17,
      38,
      5,
      8,
      22,
      6,
      7,
      18,
      9,
      19,
      10,
      20,
      21,
      11,
      12,
      23,
      13,
      14,
      24,
      25,
      26,
      30,
      31,
      32,
      27,
      28,
      29,
      15,
      33,
      16,
      34,
      17,
      17,
      36
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 4,
      top 6,
      bottom 7,
      below 18,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 1,
      top 9,
      bottom 5,
      below 19,
      parity counterclockwise,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { -7365, 10, -4 },
            { 32576, 10, -4 },
            { 47823, 10, -4 },
            { -29748, 10, -4 },
            { -16318, 10, -4 },
            { -6498, 10, -4 },
            { -17032, 10, -4 },
            { -30542, 10, -4 },
            { 801, 10, -3 },
            { -26958, 10, -4 },
            { -42207, 10, -4 },
            { -32022, 10, -4 },
            { 13728, 10, -4 },
            { 15664, 10, -4 },
            { 27101, 10, -4 },
            { 29035, 10, -4 },
            { 34755, 10, -4 },
            { -12736, 10, -4 },
            { -8773, 10, -4 },
            { -7171, 10, -4 },
            { -19866, 10, -4 },
            { -31913, 10, -4 },
            { -21603, 10, -4 },
            { -37264, 10, -4 },
            { -26364, 10, -4 },
            { -24746, 10, -4 },
            { -33729, 10, -4 },
            { -23135, 10, -4 },
            { -40584, 10, -4 },
            { -42887, 10, -4 },
            { -40957, 10, -4 },
            { -51755, 10, -4 },
            { 7739, 10, -4 },
            { 11483, 10, -4 },
            { -1639, 10, -3 },
            { 34883, 10, -4 },
            { 25811, 10, -4 },
            { 51517, 10, -4 }
          },
          y {
            { -13413, 10, -4 },
            { 23251, 10, -4 },
            { 87, 10, -4 },
            { -752, 10, -4 },
            { -5441, 10, -4 },
            { -2827, 10, -4 },
            { -20369, 10, -4 },
            { 1371, 10, -3 },
            { -2016, 10, -4 },
            { -23295, 10, -4 },
            { 18977, 10, -4 },
            { 17677, 10, -4 },
            { 10356, 10, -4 },
            { -1364, 10, -3 },
            { 11105, 10, -4 },
            { -12891, 10, -4 },
            { -519, 10, -4 },
            { -151, 10, -4 },
            { 6357, 10, -4 },
            { -23817, 10, -4 },
            { -26522, 10, -4 },
            { -3797, 10, -4 },
            { 18684, 10, -4 },
            { -21288, 10, -4 },
            { -33846, 10, -4 },
            { -17261, 10, -4 },
            { 28471, 10, -4 },
            { 15437, 10, -4 },
            { 12657, 10, -4 },
            { 29886, 10, -4 },
            { 16445, 10, -4 },
            { 14796, 10, -4 },
            { 19404, 10, -4 },
            { -23422, 10, -4 },
            { -13338, 10, -4 },
            { -22025, 10, -4 },
            { 30137, 10, -4 },
            { -891, 10, -3 }
          },
          z {
            { 19253, 10, -4 },
            { -4282, 10, -4 },
            { -6159, 10, -4 },
            { 166, 10, -3 },
            { -2022, 10, -4 },
            { 9673, 10, -4 },
            { -5819, 10, -4 },
            { 624, 10, -4 },
            { 543, 10, -3 },
            { -17021, 10, -4 },
            { 8935, 10, -4 },
            { -14031, 10, -4 },
            { 2464, 10, -4 },
            { 4498, 10, -4 },
            { -1435, 10, -4 },
            { 598, 10, -4 },
            { -2367, 10, -4 },
            { -10921, 10, -4 },
            { 15185, 10, -4 },
            { -9109, 10, -4 },
            { 2804, 10, -4 },
            { 11144, 10, -4 },
            { 4537, 10, -4 },
            { -1394, 10, -3 },
            { -19885, 10, -4 },
            { -25883, 10, -4 },
            { -14892, 10, -4 },
            { -19997, 10, -4 },
            { -18689, 10, -4 },
            { 8201, 10, -4 },
            { 19522, 10, -4 },
            { 555, 10, -3 },
            { 3172, 10, -4 },
            { 6702, 10, -4 },
            { 2287, 10, -3 },
            { -98, 10, -4 },
            { -3092, 10, -4 },
            { -6244, 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 "0388E85F00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 296945, 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 { 45676, 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 {
                "10062212 137 18337379487859645426",
                "10608611 8 18260270788827088960",
                "10922523 26 18408606937416747556",
                "11578080 2 17489012885503106008",
                "11715629 250 18335695078668335724",
                "12173636 292 18130499786829711789",
                "12403260 363 18051116292919082256",
                "12491281 212 18408322198307180811",
                "12500047 106 18060414698971082206",
                "13296908 3 16343417427004147834",
                "14115302 16 17846495898530200954",
                "14251751 93 18413387635792435223",
                "15775835 57 18334860468070726025",
                "16752209 62 17774142600684991655",
                "18186145 218 18335702689318618921",
                "18785283 64 17839479799555229219",
                "200 152 9006765459065802521",
                "20361792 2 14548740663488335291",
                "20645476 183 18272650113109004423",
                "20645477 56 18342174487900798633",
                "20653085 51 18409171004241059563",
                "20871999 31 18130499808104244223",
                "21501502 16 18410567422562911078",
                "21524375 3 18337391535511546129",
                "22094290 62 18335979757722083449",
                "22907989 373 17987502875151667189",
                "231179 274 17896316922289966741",
                "23402539 116 17967525766819129500",
                "23402655 69 18411985754314231444",
                "23557571 272 17772444993132632043",
                "23559900 14 17775562019125938410",
                "23598291 2 18337093580202625206",
                "25 1 18187649055082131234",
                "298252 57 18270399382821161027",
                "3082319 5 18340479066650926959",
                "4028521 119 18186792565784284085",
                "474 4 17895758516317142116",
                "53777708 50 18411412951294603702",
                "58051976 100 18413390959944050711",
                "59027123 10 18341053012126528732",
                "633830 44 18041003977156491190",
                "69090 78 18411979135700887541",
                "74978 22 18131062744924661865",
                "7615 1 18190436381335626058",
                "7832392 63 18411697690441041668",
                "81228 2 16010738249580380235",
                "93112 12 18342454859102387180",
                "9939556 21 18413384336914523950"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 32726, 10, -2 },
                { 779, 10, -2 },
                { 245, 10, -2 },
                { 126, 10, -2 },
                { 204, 10, -2 },
                { 26, 10, -2 },
                { -6, 10, -2 },
                { -341, 10, -2 },
                { 164, 10, -2 },
                { -161, 10, -2 },
                { 71, 10, -2 },
                { -94, 10, -2 },
                { 3, 10, -1 },
                { -96, 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 { 659591, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1933, 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 {
            1,
            27,
            51,
            55,
            82,
            42,
            63,
            53,
            54,
            68,
            15,
            76,
            22,
            80,
            41,
            74,
            72,
            65,
            28,
            38,
            31,
            52,
            56,
            46,
            79,
            17,
            75,
            5,
            78,
            43,
            64,
            77,
            45,
            57,
            66,
            26,
            20,
            24,
            61,
            71,
            16,
            40,
            59,
            73,
            34,
            4,
            83,
            69,
            70,
            37,
            32,
            9,
            29,
            23,
            67,
            35,
            18,
            47,
            58,
            8,
            30,
            62,
            25,
            13,
            50,
            48,
            21,
            3,
            60,
            19,
            44,
            33,
            39,
            6,
            11,
            14,
            7,
            10,
            36,
            12,
            49,
            81,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "20",
        "1 -0.68",
        "13 -0.15",
        "14 -0.15",
        "15 0.08",
        "16 -0.15",
        "17 0.08",
        "2 -0.53",
        "22 0.36",
        "3 -0.53",
        "33 0.15",
        "34 0.15",
        "35 0.4",
        "36 0.15",
        "37 0.45",
        "38 0.45",
        "4 -0.9",
        "5 0.27",
        "6 0.42",
        "8 0.27",
        "9 -0.14"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 5, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "9",
        "1 1 acceptor",
        "1 1 donor",
        "1 10 hydrophobe",
        "1 2 donor",
        "1 3 donor",
        "1 4 cation",
        "1 4 donor",
        "3 8 11 12 hydrophobe",
        "6 9 13 14 15 16 17 rings"
      }
    }
  },
  count {
    heavy-atom 17,
    atom-chiral 2,
    atom-chiral-def 1,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 10
  }
}