PC-Compounds ::= {
  {
    id {
      id cid 70505884
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        11,
        34,
        11,
        4,
        5,
        6,
        17,
        7,
        18,
        19,
        11,
        20,
        21,
        8,
        9,
        10,
        22,
        12,
        23,
        13,
        24,
        15,
        16,
        14,
        25,
        14,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 5,
        bottom 6,
        below 17,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -39515, 10, -4 },
              { -36113, 10, -4 },
              { -7595, 10, -4 },
              { -8135, 10, -4 },
              { -17529, 10, -4 },
              { 6709, 10, -4 },
              { -4402, 10, -4 },
              { 14755, 10, -4 },
              { 11752, 10, -4 },
              { 5006, 10, -4 },
              { -31834, 10, -4 },
              { 27846, 10, -4 },
              { 24842, 10, -4 },
              { 3289, 10, -3 },
              { 14154, 10, -4 },
              { 717, 10, -3 },
              { -10718, 10, -4 },
              { -2001, 10, -4 },
              { -18385, 10, -4 },
              { -15597, 10, -4 },
              { -16682, 10, -4 },
              { -10448, 10, -4 },
              { 10964, 10, -4 },
              { 5775, 10, -4 },
              { 34116, 10, -4 },
              { 28781, 10, -4 },
              { 43085, 10, -4 },
              { 24596, 10, -4 },
              { 12813, 10, -4 },
              { 12552, 10, -4 },
              { 387, 10, -4 },
              { 5536, 10, -4 },
              { 17415, 10, -4 },
              { -48788, 10, -4 }
            },
            y {
              { 177, 10, -4 },
              { -17419, 10, -4 },
              { -6058, 10, -4 },
              { 8572, 10, -4 },
              { -9056, 10, -4 },
              { -10158, 10, -4 },
              { 19035, 10, -4 },
              { -1592, 10, -3 },
              { -8149, 10, -4 },
              { 28615, 10, -4 },
              { -938, 10, -3 },
              { -19672, 10, -4 },
              { -11902, 10, -4 },
              { -17664, 10, -4 },
              { 30573, 10, -4 },
              { 38407, 10, -4 },
              { -12318, 10, -4 },
              { 9324, 10, -4 },
              { 10754, 10, -4 },
              { -18952, 10, -4 },
              { -1945, 10, -4 },
              { 18948, 10, -4 },
              { -17517, 10, -4 },
              { -36, 10, -2 },
              { -2415, 10, -3 },
              { -10315, 10, -4 },
              { -20578, 10, -4 },
              { 29909, 10, -4 },
              { 23244, 10, -4 },
              { 40485, 10, -4 },
              { 36683, 10, -4 },
              { 48641, 10, -4 },
              { 37625, 10, -4 },
              { -149, 10, -4 }
            },
            z {
              { 7483, 10, -4 },
              { -6494, 10, -4 },
              { -4889, 10, -4 },
              { -9971, 10, -4 },
              { 6508, 10, -4 },
              { -1594, 10, -4 },
              { 196, 10, -4 },
              { -11423, 10, -4 },
              { 11255, 10, -4 },
              { -847, 10, -4 },
              { 1687, 10, -4 },
              { -8405, 10, -4 },
              { 14274, 10, -4 },
              { 4444, 10, -4 },
              { -12606, 10, -4 },
              { 10383, 10, -4 },
              { -13383, 10, -4 },
              { -18994, 10, -4 },
              { -13241, 10, -4 },
              { 10858, 10, -4 },
              { 1479, 10, -3 },
              { 9247, 10, -4 },
              { -21482, 10, -4 },
              { 19093, 10, -4 },
              { -1606, 10, -3 },
              { 2427, 10, -3 },
              { 6793, 10, -4 },
              { -9362, 10, -4 },
              { -20574, 10, -4 },
              { -16978, 10, -4 },
              { 18806, 10, -4 },
              { 6851, 10, -4 },
              { 1417, 10, -3 },
              { 4299, 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 "0433D59C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 316193, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 30504, 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 {
                  "107951 10 16739185697494395772",
                  "11578080 2 17241304963343493879",
                  "13294875 104 17913772987920501337",
                  "13538477 17 17609214550679253898",
                  "13681431 1 18408889563423659469",
                  "13764800 53 17833269727141266840",
                  "14181834 199 18265042725226282743",
                  "14787075 74 18040995198169686634",
                  "14817 1 12527814952952475180",
                  "17844478 74 18058161726826692394",
                  "18186145 218 7997970193417637723",
                  "20097449 115 18335420145132304873",
                  "20510252 161 18117839902267536802",
                  "20600515 1 18336548213813132631",
                  "20671657 1 18197217177002387031",
                  "20711985 327 18411416211380542191",
                  "21524375 3 17689717884177045981",
                  "22112679 90 18194708997621642093",
                  "22802520 49 17697032531631597238",
                  "23419403 2 17826756434932905604",
                  "23557571 272 18267307534786246094",
                  "23598294 1 18045778983819381595",
                  "25610 171 18050262813791227794",
                  "2748010 2 18194936626799169044",
                  "305870 269 17979074113281136269",
                  "4175511 71 18339936934788825361",
                  "43471831 8 17688870156585692931",
                  "5902787 121 18333731329700818915",
                  "6138700 20 18264499562767884740",
                  "621550 5 17631185095337083470",
                  "6442390 28 17118335295072759473",
                  "7364860 26 18268433614691013085",
                  "81228 2 18049453538762585465",
                  "81539 233 17756701197961873455"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 31753, 10, -2 },
                  { 492, 10, -2 },
                  { 406, 10, -2 },
                  { 129, 10, -2 },
                  { 194, 10, -2 },
                  { 609, 10, -2 },
                  { -5, 10, -2 },
                  { -514, 10, -2 },
                  { -63, 10, -2 },
                  { -19, 10, -2 },
                  { 7, 10, -2 },
                  { -55, 10, -2 },
                  { 16, 10, -2 },
                  { -15, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 640254, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 1857, 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,
              49,
              208,
              100,
              176,
              160,
              215,
              138,
              95,
              154,
              220,
              101,
              174,
              11,
              76,
              30,
              201,
              118,
              112,
              218,
              241,
              103,
              81,
              238,
              203,
              129,
              165,
              153,
              163,
              168,
              94,
              22,
              114,
              162,
              185,
              189,
              60,
              150,
              231,
              151,
              216,
              209,
              14,
              198,
              132,
              183,
              148,
              108,
              120,
              73,
              233,
              43,
              225,
              159,
              35,
              36,
              197,
              173,
              111,
              99,
              119,
              227,
              204,
              24,
              195,
              196,
              230,
              146,
              86,
              84,
              27,
              143,
              136,
              167,
              121,
              31,
              142,
              10,
              139,
              87,
              128,
              125,
              39,
              219,
              240,
              177,
              98,
              133,
              214,
              106,
              110,
              182,
              228,
              239,
              170,
              71,
              175,
              188,
              17,
              206,
              4,
              66,
              193,
              237,
              23,
              199,
              157,
              18,
              156,
              46,
              83,
              192,
              38,
              127,
              164,
              232,
              147,
              200,
              180,
              42,
              89,
              97,
              186,
              234,
              62,
              130,
              58,
              15,
              181,
              161,
              144,
              116,
              47,
              141,
              5,
              40,
              53,
              20,
              88,
              149,
              93,
              54,
              229,
              184,
              63,
              145,
              72,
              32,
              68,
              69,
              158,
              85,
              137,
              37,
              117,
              34,
              78,
              77,
              25,
              205,
              26,
              194,
              91,
              3,
              90,
              44,
              169,
              212,
              213,
              140,
              107,
              29,
              166,
              171,
              211,
              74,
              41,
              122,
              236,
              75,
              217,
              13,
              67,
              51,
              64,
              12,
              210,
              50,
              2,
              92,
              21,
              235,
              52,
              8,
              102,
              191,
              131,
              179,
              82,
              223,
              59,
              7,
              65,
              113,
              221,
              19,
              104,
              9,
              57,
              135,
              109,
              33,
              45,
              124,
              226,
              79,
              190,
              187,
              115,
              61,
              134,
              123,
              224,
              152,
              178,
              126,
              28,
              222,
              172,
              105,
              56,
              155,
              48,
              6,
              80,
              202,
              96,
              16,
              207,
              55,
              70
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "23",
          "1 -0.65",
          "10 -0.28",
          "11 0.66",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.14",
          "16 0.14",
          "2 -0.57",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 0.14",
          "34 0.5",
          "4 0.14",
          "5 0.06",
          "6 -0.14",
          "7 -0.29",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 5, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "3 1 2 11 anion",
          "3 10 15 16 hydrophobe",
          "4 3 4 5 7 hydrophobe",
          "6 6 8 9 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}