PC-Compounds ::= {
  {
    id {
      id cid 65276858
    },
    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
      },
      element {
        s,
        f,
        f,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17
      },
      aid2 {
        6,
        12,
        14,
        18,
        9,
        12,
        25,
        11,
        12,
        11,
        8,
        11,
        19,
        20,
        13,
        21,
        22,
        10,
        23,
        24,
        14,
        15,
        26,
        27,
        28,
        16,
        17,
        29,
        18,
        30,
        18,
        31
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 25665, 10, -4 },
              { -7247, 10, -4 },
              { -4476, 10, -3 },
              { 256, 10, -3 },
              { 1786, 10, -3 },
              { 35988, 10, -4 },
              { 36668, 10, -4 },
              { 35267, 10, -4 },
              { -7456, 10, -4 },
              { -17347, 10, -4 },
              { 30106, 10, -4 },
              { 14214, 10, -4 },
              { 20779, 10, -4 },
              { -16715, 10, -4 },
              { -27242, 10, -4 },
              { -25974, 10, -4 },
              { -365, 10, -2 },
              { -35867, 10, -4 },
              { 47333, 10, -4 },
              { 32483, 10, -4 },
              { 39902, 10, -4 },
              { 40734, 10, -4 },
              { -12707, 10, -4 },
              { -28, 10, -2 },
              { 683, 10, -4 },
              { 15769, 10, -4 },
              { 15155, 10, -4 },
              { 20318, 10, -4 },
              { -2784, 10, -3 },
              { -25479, 10, -4 },
              { -44203, 10, -4 }
            },
            y {
              { 19805, 10, -4 },
              { -8566, 10, -4 },
              { -17456, 10, -4 },
              { 22372, 10, -4 },
              { 441, 10, -3 },
              { 7148, 10, -4 },
              { -11565, 10, -4 },
              { -23974, 10, -4 },
              { 18942, 10, -4 },
              { 9273, 10, -4 },
              { 375, 10, -4 },
              { 15155, 10, -4 },
              { -28109, 10, -4 },
              { -4203, 10, -4 },
              { 1372, 10, -3 },
              { -13233, 10, -4 },
              { 4691, 10, -4 },
              { -8786, 10, -4 },
              { -9529, 10, -4 },
              { -13819, 10, -4 },
              { -22088, 10, -4 },
              { -32289, 10, -4 },
              { 28087, 10, -4 },
              { 15138, 10, -4 },
              { 3047, 10, -3 },
              { -29778, 10, -4 },
              { -2055, 10, -3 },
              { -37435, 10, -4 },
              { 24194, 10, -4 },
              { -23723, 10, -4 },
              { 8148, 10, -4 }
            },
            z {
              { -12905, 10, -4 },
              { 17174, 10, -4 },
              { -10263, 10, -4 },
              { 915, 10, -4 },
              { 5646, 10, -4 },
              { -9263, 10, -4 },
              { 6197, 10, -4 },
              { -2852, 10, -4 },
              { 10778, 10, -4 },
              { 5204, 10, -4 },
              { 596, 10, -4 },
              { -998, 10, -4 },
              { -4898, 10, -4 },
              { 875, 10, -3 },
              { -3565, 10, -4 },
              { 3525, 10, -4 },
              { -8794, 10, -4 },
              { -5247, 10, -4 },
              { 777, 10, -3 },
              { 16084, 10, -4 },
              { -1261, 10, -3 },
              { 1749, 10, -4 },
              { 13813, 10, -4 },
              { 19956, 10, -4 },
              { -4936, 10, -4 },
              { 4691, 10, -4 },
              { -10465, 10, -4 },
              { -10614, 10, -4 },
              { -6405, 10, -4 },
              { 6284, 10, -4 },
              { -15623, 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 "03E40BBA00000001"
              },
              {
                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 { 218592, 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 { 30677, 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 18412821357333876219",
                  "10616163 171 18412832377882497198",
                  "10968037 57 17844253921343963366",
                  "116883 192 18191867812742350476",
                  "12553582 1 18338814346244025104",
                  "12596599 1 17701834176056307374",
                  "12824470 246 17845938528203339059",
                  "128993 33 8357960148642437966",
                  "14251705 54 18411704296069308738",
                  "14251757 17 17754154419667698973",
                  "14289901 80 14476961189941530648",
                  "17834072 14 18339632357088096994",
                  "18186145 218 17312819377178404281",
                  "200 152 18342455967072178092",
                  "20281475 54 18342460330880536585",
                  "20626108 58 18189034461487586074",
                  "20645477 70 18261392286175928386",
                  "21503847 285 8142090887878313726",
                  "21634736 98 18335991865767783662",
                  "22802520 49 18042688480283316769",
                  "23559900 14 18340476812310457664",
                  "238 59 18190744330612022874",
                  "26353 1 17460052686189759284",
                  "2748010 2 17326345822415424376",
                  "4280585 95 18047759196441756990",
                  "463206 1 18271237347952161815",
                  "5161694 15 17603301535784519189",
                  "5262128 65 18336275543788326210",
                  "57003041 12 10230882566364159220",
                  "633830 44 17603301544949628845",
                  "9709674 26 18333736818505181058"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 34479, 10, -2 },
                  { 785, 10, -2 },
                  { 285, 10, -2 },
                  { 117, 10, -2 },
                  { 126, 10, -2 },
                  { 7, 10, -1 },
                  { 7, 10, -2 },
                  { 354, 10, -2 },
                  { -234, 10, -2 },
                  { -166, 10, -2 },
                  { -49, 10, -2 },
                  { 19, 10, -2 },
                  { -11, 10, -2 },
                  { -7, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 710777, 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 { 2009, 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,
              36,
              348,
              359,
              101,
              60,
              137,
              242,
              325,
              336,
              18,
              358,
              253,
              205,
              172,
              5,
              331,
              237,
              112,
              324,
              43,
              88,
              369,
              340,
              275,
              42,
              328,
              173,
              188,
              28,
              308,
              366,
              141,
              271,
              17,
              343,
              135,
              283,
              313,
              46,
              239,
              119,
              75,
              319,
              52,
              114,
              349,
              39,
              212,
              315,
              198,
              133,
              322,
              115,
              320,
              15,
              50,
              342,
              203,
              151,
              162,
              6,
              122,
              97,
              84,
              178,
              249,
              280,
              193,
              344,
              12,
              96,
              299,
              102,
              334,
              321,
              367,
              147,
              291,
              285,
              303,
              199,
              231,
              113,
              8,
              76,
              139,
              363,
              174,
              355,
              23,
              191,
              364,
              222,
              218,
              160,
              53,
              21,
              269,
              38,
              310,
              296,
              183,
              181,
              116,
              277,
              58,
              66,
              326,
              314,
              337,
              372,
              44,
              103,
              189,
              3,
              330,
              168,
              62,
              136,
              170,
              63,
              270,
              120,
              146,
              108,
              93,
              83,
              30,
              238,
              149,
              256,
              362,
              126,
              70,
              263,
              56,
              360,
              345,
              64,
              306,
              220,
              143,
              182,
              124,
              323,
              295,
              200,
              118,
              223,
              86,
              274,
              87,
              111,
              59,
              7,
              356,
              40,
              260,
              250,
              333,
              184,
              236,
              34,
              282,
              106,
              307,
              217,
              207,
              100,
              144,
              261,
              171,
              94,
              247,
              232,
              211,
              138,
              107,
              357,
              10,
              9,
              13,
              272,
              351,
              65,
              110,
              22,
              68,
              341,
              49,
              365,
              245,
              35,
              294,
              309,
              47,
              339,
              251,
              266,
              241,
              159,
              154,
              213,
              161,
              32,
              221,
              361,
              350,
              278,
              67,
              31,
              276,
              196,
              234,
              279,
              164,
              20,
              11,
              265,
              302,
              305,
              163,
              152,
              125,
              69,
              4,
              312,
              267,
              90,
              293,
              202,
              370,
              150,
              248,
              190,
              244,
              123,
              229,
              130,
              281,
              95,
              29,
              243,
              169,
              167,
              98,
              33,
              215,
              346,
              132,
              224,
              254,
              354,
              37,
              85,
              82,
              194,
              158,
              208,
              121,
              259,
              140,
              371,
              240,
              148,
              327,
              300,
              74,
              128,
              233,
              284,
              257,
              206,
              262,
              51,
              329,
              79,
              289,
              185,
              55,
              335,
              176,
              225,
              268,
              219,
              338,
              25,
              292,
              226,
              347,
              201,
              317,
              180,
              214,
              228,
              301,
              264,
              298,
              227,
              109,
              16,
              230,
              186,
              192,
              77,
              24,
              286,
              99,
              19,
              368,
              61,
              235,
              297,
              41,
              197,
              352,
              353,
              210,
              290,
              54,
              175,
              92,
              105,
              273,
              216,
              318,
              373,
              142,
              127,
              246,
              187,
              78,
              258,
              165,
              91,
              287,
              209,
              316,
              195,
              145,
              155,
              153,
              73,
              288,
              156,
              179,
              26,
              57,
              304,
              255,
              14,
              80,
              2,
              117,
              45,
              104,
              252,
              166,
              89,
              311,
              72,
              157,
              332,
              134,
              48,
              131,
              204,
              27,
              177,
              71,
              81,
              129
            }
          }
        }
      }
    },
    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 {
          "20",
          "1 0.18",
          "10 -0.14",
          "11 0.34",
          "12 0.46",
          "14 0.19",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.19",
          "2 -0.19",
          "25 0.4",
          "29 0.15",
          "3 -0.19",
          "30 0.15",
          "31 0.15",
          "4 -0.85",
          "5 -0.57",
          "6 -0.51",
          "7 0.18",
          "9 0.51"
        }
      },
      {
        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 13 hydrophobe",
          "1 4 donor",
          "3 4 5 12 cation",
          "3 5 6 11 cation",
          "5 1 5 6 11 12 rings",
          "6 10 14 15 16 17 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 3
    }
  }
}