PC-Compounds ::= {
  {
    id {
      id cid 3202856
    },
    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,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59
      },
      element {
        s,
        f,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        26,
        32,
        27,
        12,
        17,
        7,
        12,
        42,
        13,
        16,
        17,
        8,
        9,
        33,
        10,
        34,
        35,
        11,
        36,
        37,
        11,
        38,
        39,
        40,
        41,
        13,
        14,
        43,
        15,
        18,
        20,
        21,
        23,
        24,
        19,
        22,
        44,
        26,
        45,
        46,
        25,
        47,
        48,
        49,
        50,
        25,
        51,
        27,
        52,
        28,
        53,
        54,
        30,
        29,
        29,
        55,
        56,
        31,
        57,
        32,
        58,
        59
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 6,
        top 12,
        bottom 14,
        below 43,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { 48193, 10, -4 },
              { -20842, 10, -4 },
              { -1705, 10, -4 },
              { 29973, 10, -4 },
              { -12852, 10, -4 },
              { 7589, 10, -4 },
              { -17272, 10, -4 },
              { -31181, 10, -4 },
              { -19169, 10, -4 },
              { -40696, 10, -4 },
              { -33127, 10, -4 },
              { -5369, 10, -4 },
              { -1659, 10, -4 },
              { -1386, 10, -3 },
              { -13909, 10, -4 },
              { 2258, 10, -4 },
              { 21714, 10, -4 },
              { -25186, 10, -4 },
              { 26298, 10, -4 },
              { -25284, 10, -4 },
              { -1908, 10, -4 },
              { -36561, 10, -4 },
              { -6931, 10, -4 },
              { 6357, 10, -4 },
              { -36609, 10, -4 },
              { 41304, 10, -4 },
              { -12017, 10, -4 },
              { 1271, 10, -4 },
              { -7916, 10, -4 },
              { 50914, 10, -4 },
              { 64106, 10, -4 },
              { 64076, 10, -4 },
              { -9961, 10, -4 },
              { -3288, 10, -3 },
              { -32791, 10, -4 },
              { -11481, 10, -4 },
              { -18943, 10, -4 },
              { -4327, 10, -3 },
              { -50045, 10, -4 },
              { -38186, 10, -4 },
              { -32515, 10, -4 },
              { -15622, 10, -4 },
              { 3128, 10, -4 },
              { -25838, 10, -4 },
              { 2138, 10, -3 },
              { 23547, 10, -4 },
              { -25498, 10, -4 },
              { -187, 10, -4 },
              { -3181, 10, -4 },
              { 7011, 10, -4 },
              { -45409, 10, -4 },
              { -10096, 10, -4 },
              { 1344, 10, -3 },
              { -45473, 10, -4 },
              { 4445, 10, -4 },
              { -11883, 10, -4 },
              { 48653, 10, -4 },
              { 73156, 10, -4 },
              { 72624, 10, -4 }
            },
            y {
              { 22513, 10, -4 },
              { -3258, 10, -3 },
              { 10158, 10, -4 },
              { -12961, 10, -4 },
              { 23061, 10, -4 },
              { -6954, 10, -4 },
              { 3354, 10, -3 },
              { 30725, 10, -4 },
              { 46768, 10, -4 },
              { 35304, 10, -4 },
              { 45909, 10, -4 },
              { 12136, 10, -4 },
              { 2895, 10, -4 },
              { -3448, 10, -4 },
              { -7177, 10, -4 },
              { -19746, 10, -4 },
              { -4829, 10, -4 },
              { -5559, 10, -4 },
              { 8985, 10, -4 },
              { -13017, 10, -4 },
              { -5009, 10, -4 },
              { -114, 10, -2 },
              { -20064, 10, -4 },
              { -3163, 10, -3 },
              { -15128, 10, -4 },
              { 10294, 10, -4 },
              { -32267, 10, -4 },
              { -43831, 10, -4 },
              { -44151, 10, -4 },
              { 2731, 10, -4 },
              { 7025, 10, -4 },
              { 17705, 10, -4 },
              { 34526, 10, -4 },
              { 36805, 10, -4 },
              { 2024, 10, -3 },
              { 48697, 10, -4 },
              { 55034, 10, -4 },
              { 26882, 10, -4 },
              { 39207, 10, -4 },
              { 55613, 10, -4 },
              { 42907, 10, -4 },
              { 23632, 10, -4 },
              { 9342, 10, -4 },
              { -2521, 10, -4 },
              { 16684, 10, -4 },
              { 10344, 10, -4 },
              { -15968, 10, -4 },
              { 5686, 10, -4 },
              { -9582, 10, -4 },
              { -9556, 10, -4 },
              { -12968, 10, -4 },
              { -11214, 10, -4 },
              { -31526, 10, -4 },
              { -19656, 10, -4 },
              { -53083, 10, -4 },
              { -53649, 10, -4 },
              { -5473, 10, -4 },
              { 2516, 10, -4 },
              { 22915, 10, -4 }
            },
            z {
              { 6705, 10, -4 },
              { 29738, 10, -4 },
              { 18115, 10, -4 },
              { 4963, 10, -4 },
              { 2335, 10, -4 },
              { 59, 10, -4 },
              { 11203, 10, -4 },
              { 16741, 10, -4 },
              { 3874, 10, -4 },
              { 5723, 10, -4 },
              { -2276, 10, -4 },
              { 6546, 10, -4 },
              { -499, 10, -3 },
              { -11254, 10, -4 },
              { -24695, 10, -4 },
              { 4724, 10, -4 },
              { 727, 10, -4 },
              { -3389, 10, -4 },
              { -3904, 10, -4 },
              { -3027, 10, -3 },
              { -33317, 10, -4 },
              { -8965, 10, -4 },
              { 15216, 10, -4 },
              { -1319, 10, -4 },
              { -22405, 10, -4 },
              { -3116, 10, -4 },
              { 19664, 10, -4 },
              { 3129, 10, -4 },
              { 13621, 10, -4 },
              { -9459, 10, -4 },
              { -6212, 10, -4 },
              { 2488, 10, -4 },
              { 19299, 10, -4 },
              { 25714, 10, -4 },
              { 19435, 10, -4 },
              { -3676, 10, -4 },
              { 11084, 10, -4 },
              { -809, 10, -4 },
              { 9867, 10, -4 },
              { -194, 10, -3 },
              { -128, 10, -2 },
              { -7425, 10, -4 },
              { -12399, 10, -4 },
              { 7003, 10, -4 },
              { 2116, 10, -4 },
              { -14422, 10, -4 },
              { -40727, 10, -4 },
              { -34903, 10, -4 },
              { -43194, 10, -4 },
              { -28893, 10, -4 },
              { -2865, 10, -4 },
              { 20561, 10, -4 },
              { -9562, 10, -4 },
              { -2675, 10, -3 },
              { -1592, 10, -4 },
              { 1708, 10, -3 },
              { -16153, 10, -4 },
              { -10069, 10, -4 },
              { 6566, 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 "0030DF2800000001"
              },
              {
                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 { 1027424, 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 { 35523, 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 {
                  "10032420 55 18341877598281603569",
                  "10871710 139 18342736325516037261",
                  "11115154 58 17914032438974364173",
                  "11421498 54 18340750582342387311",
                  "11582403 64 17910418111708288943",
                  "12058002 1 18263098711032111566",
                  "12293681 160 18194657428191912565",
                  "12293681 4 18268148845305691966",
                  "12788726 201 18341319072201928152",
                  "13140716 1 17976262662175416384",
                  "13149001 5 17687436358963173127",
                  "133893 2 17534600643635909258",
                  "13583140 156 17396432611234362745",
                  "140371 6 18265053716338081420",
                  "15219462 58 18338251418161345806",
                  "15324884 4 16238694682514471994",
                  "15684973 49 18198880579862729418",
                  "16114785 44 18342182184392613577",
                  "17980427 26 17828483570210740815",
                  "19319366 153 18195243317418085665",
                  "20600515 1 17694823925871543634",
                  "20642791 268 17047138043376863730",
                  "21033650 10 18129679551403629388",
                  "21304303 282 18409719647648160420",
                  "21639891 77 17828192526121008058",
                  "21756936 100 18410580565785400608",
                  "23419403 2 17470723776833055223",
                  "23558518 356 18409737227096788366",
                  "23559900 14 18193831777355277576",
                  "23845131 108 18189624847280780521",
                  "283562 15 18411129255988326909",
                  "3380486 145 17836369624441130066",
                  "3552219 110 16955661884481830736",
                  "394222 165 17837213671081720881",
                  "508706 21 18341051917348374408",
                  "57527306 92 18059579152582422267",
                  "59755656 520 18260838055665650384",
                  "6669772 16 18123485877222333844",
                  "7288768 16 18187370887087722818"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63342, 10, -2 },
                  { 925, 10, -2 },
                  { 633, 10, -2 },
                  { 247, 10, -2 },
                  { 1973, 10, -2 },
                  { 199, 10, -2 },
                  { -119, 10, -2 },
                  { 821, 10, -2 },
                  { -193, 10, -2 },
                  { -723, 10, -2 },
                  { 393, 10, -2 },
                  { -255, 10, -2 },
                  { -205, 10, -2 },
                  { -91, 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 { 1353908, 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 { 3529, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              44,
              46,
              66,
              102,
              85,
              65,
              133,
              111,
              94,
              130,
              171,
              182,
              110,
              99,
              96,
              132,
              134,
              163,
              160,
              112,
              93,
              164,
              121,
              169,
              28,
              67,
              126,
              137,
              175,
              78,
              144,
              142,
              58,
              100,
              177,
              154,
              81,
              135,
              140,
              113,
              88,
              125,
              147,
              122,
              54,
              29,
              4,
              106,
              107,
              172,
              128,
              184,
              101,
              61,
              176,
              131,
              13,
              63,
              118,
              115,
              151,
              148,
              145,
              108,
              19,
              15,
              82,
              138,
              41,
              89,
              146,
              45,
              47,
              119,
              98,
              70,
              75,
              183,
              167,
              165,
              155,
              51,
              57,
              136,
              69,
              124,
              3,
              185,
              40,
              141,
              30,
              168,
              42,
              161,
              17,
              79,
              11,
              150,
              129,
              173,
              97,
              114,
              68,
              180,
              179,
              33,
              103,
              5,
              50,
              181,
              76,
              84,
              20,
              59,
              77,
              74,
              34,
              178,
              25,
              80,
              104,
              105,
              21,
              152,
              35,
              91,
              166,
              12,
              64,
              43,
              170,
              26,
              162,
              159,
              38,
              55,
              156,
              86,
              24,
              27,
              127,
              174,
              7,
              60,
              139,
              37,
              16,
              14,
              109,
              73,
              31,
              153,
              117,
              6,
              186,
              149,
              8,
              143,
              92,
              95,
              23,
              62,
              56,
              2,
              83,
              157,
              18,
              72,
              87,
              123,
              116,
              53,
              32,
              22,
              71,
              39,
              158,
              10,
              52,
              90,
              9,
              48,
              120,
              36,
              49
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 -0.08",
          "12 0.57",
          "13 0.5",
          "14 -0.14",
          "15 -0.14",
          "16 0.12",
          "17 0.57",
          "18 -0.15",
          "19 0.24",
          "2 -0.19",
          "20 -0.15",
          "21 0.14",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.14",
          "27 0.19",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.11",
          "4 -0.57",
          "42 0.37",
          "44 0.15",
          "47 0.15",
          "5 -0.73",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.48",
          "7 0.3"
        }
      },
      {
        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 { 1, 10, 1 }
      },
      {
        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 {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "5 1 26 30 31 32 rings",
          "5 7 8 9 10 11 rings",
          "6 14 15 18 20 22 25 rings",
          "6 16 23 24 27 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 2
    }
  }
}