PC-Compounds ::= {
  {
    id {
      id cid 70702450
    },
    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
      },
      element {
        s,
        o,
        n,
        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,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18
      },
      aid2 {
        4,
        5,
        9,
        6,
        17,
        7,
        19,
        20,
        6,
        10,
        9,
        11,
        12,
        9,
        13,
        21,
        22,
        14,
        23,
        15,
        24,
        16,
        25,
        26,
        27,
        28,
        17,
        29,
        18,
        30,
        18,
        31,
        32,
        33
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -4237, 10, -4 },
              { -19162, 10, -4 },
              { -24086, 10, -4 },
              { 11229, 10, -4 },
              { -13165, 10, -4 },
              { -17331, 10, -4 },
              { 18559, 10, -4 },
              { -6502, 10, -4 },
              { -14746, 10, -4 },
              { -1612, 10, -3 },
              { 25772, 10, -4 },
              { 182, 10, -2 },
              { 1473, 10, -4 },
              { -23055, 10, -4 },
              { 32629, 10, -4 },
              { 25054, 10, -4 },
              { -26779, 10, -4 },
              { 32269, 10, -4 },
              { 17571, 10, -4 },
              { 9115, 10, -4 },
              { -13422, 10, -4 },
              { 41, 10, -3 },
              { -13217, 10, -4 },
              { 26145, 10, -4 },
              { 12705, 10, -4 },
              { 7547, 10, -4 },
              { -517, 10, -3 },
              { 8125, 10, -4 },
              { -25484, 10, -4 },
              { 38237, 10, -4 },
              { 24785, 10, -4 },
              { -32207, 10, -4 },
              { 37603, 10, -4 }
            },
            y {
              { -3649, 10, -4 },
              { 22415, 10, -4 },
              { 185, 10, -4 },
              { -12817, 10, -4 },
              { -7224, 10, -4 },
              { 2631, 10, -4 },
              { -8154, 10, -4 },
              { 24864, 10, -4 },
              { 16778, 10, -4 },
              { -2044, 10, -3 },
              { 3779, 10, -4 },
              { -15728, 10, -4 },
              { 36166, 10, -4 },
              { -23356, 10, -4 },
              { 8138, 10, -4 },
              { -11371, 10, -4 },
              { -1278, 10, -3 },
              { 562, 10, -4 },
              { -11473, 10, -4 },
              { -23557, 10, -4 },
              { 28891, 10, -4 },
              { 18041, 10, -4 },
              { -28633, 10, -4 },
              { 9776, 10, -4 },
              { -2509, 10, -3 },
              { 41244, 10, -4 },
              { 43559, 10, -4 },
              { 32349, 10, -4 },
              { -33581, 10, -4 },
              { 17434, 10, -4 },
              { -17276, 10, -4 },
              { -1452, 10, -3 },
              { 3956, 10, -4 }
            },
            z {
              { -22797, 10, -4 },
              { -11494, 10, -4 },
              { 12542, 10, -4 },
              { -20049, 10, -4 },
              { -7713, 10, -4 },
              { 109, 10, -3 },
              { -7925, 10, -4 },
              { 8854, 10, -4 },
              { -1294, 10, -4 },
              { -4562, 10, -4 },
              { -8293, 10, -4 },
              { 3781, 10, -4 },
              { 2535, 10, -4 },
              { 7132, 10, -4 },
              { 3047, 10, -4 },
              { 15121, 10, -4 },
              { 15272, 10, -4 },
              { 14754, 10, -4 },
              { -28891, 10, -4 },
              { -19543, 10, -4 },
              { 16327, 10, -4 },
              { 13928, 10, -4 },
              { -11086, 10, -4 },
              { -17349, 10, -4 },
              { 4217, 10, -4 },
              { 10086, 10, -4 },
              { -2057, 10, -4 },
              { -5277, 10, -4 },
              { 9784, 10, -4 },
              { 2764, 10, -4 },
              { 24232, 10, -4 },
              { 24504, 10, -4 },
              { 23584, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0436D57200000001"
              },
              {
                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 { 47224, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 25372, 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 {
                  "11221954 11 17770779009689203784",
                  "11578080 2 17606949870516949277",
                  "12382932 28 18341338867574333163",
                  "128993 33 16487263196245200690",
                  "13083527 12 17840591727917737655",
                  "13294875 104 16609700060637900540",
                  "13764800 53 18340770347053616620",
                  "14142880 1 17346020268918897979",
                  "14386348 128 17203619211086557866",
                  "14787075 74 17539143057019597798",
                  "14817 1 13065480755887567143",
                  "15881359 60 18059561478116603333",
                  "16945 1 18113905986838505366",
                  "18981168 100 17275102817057738670",
                  "20905425 154 16683744004030827743",
                  "21421861 104 17330577830451269619",
                  "21524375 3 17477766784464328189",
                  "23419403 2 17610589258115589271",
                  "25610 171 18340498759234020175",
                  "2748010 2 18129112138240299941",
                  "3797600 57 17970643002432280004",
                  "6287921 2 17414167024951649328",
                  "81228 2 18266478541536088281"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 36343, 10, -2 },
                  { 467, 10, -2 },
                  { 313, 10, -2 },
                  { 19, 10, -1 },
                  { 218, 10, -2 },
                  { 301, 10, -2 },
                  { -55, 10, -2 },
                  { -124, 10, -2 },
                  { 204, 10, -2 },
                  { -121, 10, -2 },
                  { 26, 10, -2 },
                  { 1, 10, -1 },
                  { -64, 10, -2 },
                  { 43, 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 { 752572, 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 { 2087, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              224,
              222,
              112,
              145,
              40,
              105,
              117,
              132,
              99,
              223,
              25,
              77,
              144,
              188,
              64,
              197,
              125,
              161,
              220,
              206,
              169,
              65,
              152,
              18,
              208,
              135,
              192,
              226,
              194,
              56,
              191,
              227,
              93,
              127,
              100,
              160,
              217,
              126,
              178,
              63,
              204,
              137,
              60,
              45,
              209,
              203,
              55,
              49,
              173,
              84,
              97,
              199,
              159,
              22,
              196,
              198,
              86,
              184,
              153,
              67,
              88,
              233,
              140,
              72,
              17,
              162,
              34,
              87,
              148,
              115,
              62,
              96,
              134,
              163,
              27,
              187,
              91,
              229,
              129,
              57,
              190,
              41,
              150,
              28,
              78,
              2,
              50,
              81,
              4,
              179,
              118,
              43,
              36,
              211,
              69,
              108,
              200,
              75,
              38,
              180,
              79,
              71,
              90,
              175,
              66,
              85,
              110,
              130,
              3,
              107,
              149,
              123,
              82,
              104,
              35,
              171,
              19,
              44,
              12,
              51,
              103,
              189,
              14,
              124,
              11,
              6,
              101,
              205,
              54,
              13,
              164,
              7,
              151,
              21,
              15,
              185,
              143,
              228,
              39,
              48,
              167,
              131,
              29,
              46,
              157,
              170,
              154,
              16,
              147,
              98,
              138,
              166,
              215,
              73,
              114,
              113,
              26,
              165,
              172,
              30,
              133,
              212,
              47,
              106,
              70,
              146,
              230,
              174,
              61,
              10,
              225,
              24,
              216,
              186,
              68,
              5,
              92,
              155,
              32,
              111,
              52,
              210,
              213,
              234,
              142,
              31,
              59,
              158,
              94,
              74,
              128,
              231,
              53,
              122,
              102,
              183,
              221,
              58,
              193,
              8,
              139,
              218,
              80,
              83,
              214,
              109,
              42,
              207,
              168,
              201,
              23,
              76,
              219,
              232,
              89,
              33,
              181,
              116,
              119,
              20,
              120,
              182,
              176,
              136,
              202,
              177,
              95,
              121,
              37,
              9,
              195,
              141,
              156
            }
          }
        }
      }
    },
    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 {
          "25",
          "1 -0.33",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.16",
          "18 -0.15",
          "2 -0.57",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "29 0.15",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 0.37",
          "5 0.1",
          "6 0.4",
          "7 -0.14",
          "8 0.06",
          "9 0.42"
        }
      },
      {
        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 {
          "5",
          "1 13 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 3 5 6 10 14 17 rings",
          "6 7 11 12 15 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 2
    }
  }
}