PC-Compounds ::= {
  {
    id {
      id cid 72677320
    },
    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,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        35
      },
      aid2 {
        19,
        57,
        21,
        27,
        35,
        11,
        13,
        21,
        15,
        16,
        20,
        14,
        18,
        47,
        24,
        30,
        31,
        9,
        10,
        11,
        12,
        15,
        36,
        37,
        16,
        38,
        39,
        40,
        41,
        14,
        17,
        14,
        19,
        42,
        43,
        44,
        45,
        46,
        18,
        22,
        23,
        48,
        49,
        25,
        50,
        51,
        24,
        26,
        52,
        27,
        53,
        54,
        55,
        28,
        29,
        27,
        56,
        32,
        58,
        33,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        34,
        66,
        34,
        67,
        68,
        69,
        70,
        71
      },
      order {
        single,
        single,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 4,
        top 14,
        bottom 19,
        below 42,
        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,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71
        },
        conformers {
          {
            x {
              { 49492, 10, -4 },
              { -68, 10, -3 },
              { 34905, 10, -4 },
              { 13785, 10, -4 },
              { -28993, 10, -4 },
              { 35156, 10, -4 },
              { 14744, 10, -4 },
              { 519, 10, -4 },
              { -6677, 10, -4 },
              { -8978, 10, -4 },
              { 3962, 10, -4 },
              { 13532, 10, -4 },
              { 2719, 10, -3 },
              { 25229, 10, -4 },
              { -20804, 10, -4 },
              { -23128, 10, -4 },
              { 16503, 10, -4 },
              { 30124, 10, -4 },
              { 35959, 10, -4 },
              { -4266, 10, -3 },
              { 10264, 10, -4 },
              { 902, 10, -3 },
              { 36599, 10, -4 },
              { 20644, 10, -4 },
              { -52495, 10, -4 },
              { 15354, 10, -4 },
              { 2896, 10, -3 },
              { -55401, 10, -4 },
              { -58699, 10, -4 },
              { 5639, 10, -4 },
              { 25098, 10, -4 },
              { -64514, 10, -4 },
              { -6781, 10, -3 },
              { -70718, 10, -4 },
              { 48878, 10, -4 },
              { -7549, 10, -4 },
              { -76, 10, -3 },
              { -48, 10, -2 },
              { -9775, 10, -4 },
              { -504, 10, -3 },
              { 8492, 10, -4 },
              { 32083, 10, -4 },
              { -25285, 10, -4 },
              { -20397, 10, -4 },
              { -23028, 10, -4 },
              { -28943, 10, -4 },
              { 44732, 10, -4 },
              { 33596, 10, -4 },
              { 34821, 10, -4 },
              { -43459, 10, -4 },
              { -45836, 10, -4 },
              { -1647, 10, -4 },
              { 47181, 10, -4 },
              { 23606, 10, -4 },
              { 29386, 10, -4 },
              { 949, 10, -3 },
              { 54898, 10, -4 },
              { -50792, 10, -4 },
              { -56508, 10, -4 },
              { -2385, 10, -4 },
              { 10954, 10, -4 },
              { 722, 10, -4 },
              { 31537, 10, -4 },
              { 20551, 10, -4 },
              { 31389, 10, -4 },
              { -66809, 10, -4 },
              { -72639, 10, -4 },
              { -77819, 10, -4 },
              { 51045, 10, -4 },
              { 54689, 10, -4 },
              { 51955, 10, -4 }
            },
            y {
              { 16652, 10, -4 },
              { 39554, 10, -4 },
              { -5547, 10, -3 },
              { 21717, 10, -4 },
              { -2585, 10, -4 },
              { -7775, 10, -4 },
              { 53441, 10, -4 },
              { 205, 10, -4 },
              { -7704, 10, -4 },
              { 1288, 10, -4 },
              { 14472, 10, -4 },
              { -6476, 10, -4 },
              { 15459, 10, -4 },
              { 751, 10, -4 },
              { -2507, 10, -4 },
              { 5896, 10, -4 },
              { -19994, 10, -4 },
              { -20481, 10, -4 },
              { 18631, 10, -4 },
              { 1684, 10, -4 },
              { 3411, 10, -3 },
              { -31907, 10, -4 },
              { -32216, 10, -4 },
              { 40959, 10, -4 },
              { -3488, 10, -4 },
              { -43714, 10, -4 },
              { -43856, 10, -4 },
              { 4056, 10, -4 },
              { -15826, 10, -4 },
              { 51338, 10, -4 },
              { 63176, 10, -4 },
              { -737, 10, -4 },
              { -2062, 10, -3 },
              { -13075, 10, -4 },
              { -54959, 10, -4 },
              { -18287, 10, -4 },
              { -7472, 10, -4 },
              { 8087, 10, -4 },
              { -8498, 10, -4 },
              { 20536, 10, -4 },
              { 13634, 10, -4 },
              { 19204, 10, -4 },
              { -9135, 10, -4 },
              { 7514, 10, -4 },
              { 16443, 10, -4 },
              { 5289, 10, -4 },
              { -5106, 10, -4 },
              { 123, 10, -2 },
              { 29105, 10, -4 },
              { 12603, 10, -4 },
              { -2211, 10, -4 },
              { -32094, 10, -4 },
              { -3164, 10, -3 },
              { 3466, 10, -3 },
              { 42753, 10, -4 },
              { -52824, 10, -4 },
              { 18771, 10, -4 },
              { 13766, 10, -4 },
              { -21817, 10, -4 },
              { 44237, 10, -4 },
              { 4769, 10, -3 },
              { 60769, 10, -4 },
              { 65367, 10, -4 },
              { 72682, 10, -4 },
              { 59578, 10, -4 },
              { 5155, 10, -4 },
              { -30229, 10, -4 },
              { -16805, 10, -4 },
              { -48398, 10, -4 },
              { -52304, 10, -4 },
              { -65057, 10, -4 }
            },
            z {
              { 13312, 10, -4 },
              { 2419, 10, -4 },
              { -11308, 10, -4 },
              { 6173, 10, -4 },
              { 10793, 10, -4 },
              { -826, 10, -4 },
              { -12109, 10, -4 },
              { 8896, 10, -4 },
              { 20109, 10, -4 },
              { -3305, 10, -4 },
              { 14493, 10, -4 },
              { 4662, 10, -4 },
              { 483, 10, -3 },
              { 308, 10, -3 },
              { 22974, 10, -4 },
              { 351, 10, -4 },
              { 856, 10, -4 },
              { -2316, 10, -4 },
              { 16942, 10, -4 },
              { 13778, 10, -4 },
              { 738, 10, -4 },
              { -424, 10, -4 },
              { -6371, 10, -4 },
              { -7801, 10, -4 },
              { 3618, 10, -4 },
              { -4485, 10, -4 },
              { -7367, 10, -4 },
              { -7749, 10, -4 },
              { 5574, 10, -4 },
              { -23432, 10, -4 },
              { -15789, 10, -4 },
              { -1716, 10, -3 },
              { -3836, 10, -4 },
              { -15203, 10, -4 },
              { -14114, 10, -4 },
              { 17457, 10, -4 },
              { 29353, 10, -4 },
              { -10841, 10, -4 },
              { -8241, 10, -4 },
              { 15795, 10, -4 },
              { 24463, 10, -4 },
              { -4211, 10, -4 },
              { 30485, 10, -4 },
              { 27418, 10, -4 },
              { 3355, 10, -4 },
              { -8894, 10, -4 },
              { -2657, 10, -4 },
              { 25566, 10, -4 },
              { 19937, 10, -4 },
              { 14724, 10, -4 },
              { 23554, 10, -4 },
              { 1585, 10, -4 },
              { -8598, 10, -4 },
              { -16256, 10, -4 },
              { -143, 10, -3 },
              { -5406, 10, -4 },
              { 2111, 10, -3 },
              { -9345, 10, -4 },
              { 14373, 10, -4 },
              { -21213, 10, -4 },
              { -32305, 10, -4 },
              { -26085, 10, -4 },
              { -7197, 10, -4 },
              { -18792, 10, -4 },
              { -24011, 10, -4 },
              { -25991, 10, -4 },
              { -2316, 10, -4 },
              { -22526, 10, -4 },
              { -22613, 10, -4 },
              { -5217, 10, -4 },
              { -17026, 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 "0454F7C800000001"
              },
              {
                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 { 10009, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 66148, 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 {
                  "10258939 38 18192138314431191322",
                  "10556698 54 17246627584113901069",
                  "10622 236 17916577632268006479",
                  "11045515 52 18050577239593665475",
                  "11093857 51 18267872872609946376",
                  "11135609 149 18196070193212053487",
                  "11763715 3 18048904912398866550",
                  "12202916 173 18260817220674004802",
                  "12608794 3 17551465181017379528",
                  "12788726 201 17395868561120195002",
                  "1361 2 18340767134734947835",
                  "13690498 29 17475825068368018214",
                  "140371 6 18335712657959351641",
                  "14294032 229 17183632529103750009",
                  "15082195 135 18263932196986150423",
                  "15320294 125 16916492650679549255",
                  "15444296 8 17908988699321361647",
                  "15705408 1 18340217297042258462",
                  "15775530 1 17978499842152918336",
                  "15878777 1 16915408578530495177",
                  "15950262 2 14926789131327932348",
                  "16090146 7 17983600755656327776",
                  "16989378 47 17774177724537064327",
                  "18365409 1 17627219397334476902",
                  "19315092 285 17560799892364804634",
                  "19319366 153 17916013749857821335",
                  "20642791 105 17767111369843540490",
                  "20775438 99 17616771524125346149",
                  "21033648 144 17753617046740988121",
                  "21133410 171 17321231573556675715",
                  "23559900 14 18340760525323299683",
                  "23576562 1 17828209023465068372",
                  "24771750 20 17973177397655492917",
                  "24941158 1 18263625381945247349",
                  "255183 451 18270963432312856695",
                  "3380486 145 17764615130777443992",
                  "34797466 226 18116142441952392555",
                  "376196 1 17753045291835357617",
                  "4015057 19 18337119990526215243",
                  "4017518 198 18123477339513528812",
                  "4353968 344 17977680719244886310",
                  "46194498 28 18261384616261091181",
                  "5223283 242 18265048025996608877",
                  "6058803 2 18058751143012196777",
                  "6677587 24 17757796247424981093",
                  "70251023 43 18197497320571475922"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 68275, 10, -2 },
                  { 1282, 10, -2 },
                  { 877, 10, -2 },
                  { 182, 10, -2 },
                  { 2924, 10, -2 },
                  { 469, 10, -2 },
                  { -11, 10, -2 },
                  { -1031, 10, -2 },
                  { 423, 10, -2 },
                  { -174, 10, -1 },
                  { 735, 10, -2 },
                  { 45, 10, -2 },
                  { 101, 10, -2 },
                  { 135, 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 { 1473157, 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 { 3742, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              47,
              26,
              94,
              131,
              159,
              138,
              152,
              158,
              110,
              59,
              99,
              145,
              154,
              129,
              50,
              121,
              124,
              136,
              52,
              98,
              83,
              69,
              127,
              48,
              132,
              57,
              137,
              97,
              160,
              77,
              85,
              103,
              38,
              88,
              53,
              126,
              19,
              24,
              147,
              114,
              44,
              15,
              68,
              91,
              87,
              36,
              70,
              101,
              113,
              41,
              40,
              139,
              60,
              120,
              90,
              151,
              89,
              9,
              150,
              80,
              7,
              141,
              96,
              125,
              157,
              61,
              43,
              76,
              161,
              78,
              74,
              45,
              29,
              102,
              13,
              116,
              130,
              149,
              6,
              21,
              34,
              93,
              66,
              12,
              86,
              23,
              123,
              25,
              16,
              14,
              73,
              58,
              42,
              2,
              112,
              54,
              135,
              31,
              64,
              117,
              108,
              140,
              79,
              144,
              49,
              22,
              146,
              100,
              5,
              155,
              30,
              133,
              33,
              28,
              115,
              32,
              11,
              84,
              63,
              92,
              122,
              37,
              20,
              119,
              153,
              8,
              55,
              142,
              106,
              72,
              4,
              35,
              134,
              105,
              148,
              81,
              111,
              109,
              95,
              56,
              143,
              17,
              18,
              107,
              10,
              67,
              104,
              51,
              156,
              71,
              75,
              128,
              3,
              62,
              27,
              82,
              39,
              46,
              65,
              118
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.68",
          "11 0.3",
          "12 -0.18",
          "13 0.48",
          "14 -0.33",
          "15 0.27",
          "16 0.27",
          "18 -0.15",
          "19 0.28",
          "2 -0.57",
          "20 0.41",
          "21 0.57",
          "22 -0.15",
          "23 -0.15",
          "24 0.33",
          "25 -0.14",
          "26 -0.15",
          "27 0.08",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.27",
          "31 0.27",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 0.28",
          "4 -0.66",
          "47 0.27",
          "5 -0.81",
          "52 0.15",
          "53 0.15",
          "56 0.15",
          "57 0.4",
          "58 0.15",
          "59 0.15",
          "6 0.03",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 -0.81",
          "8 0.18"
        }
      },
      {
        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 { 86, 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 {
          "13",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 cation",
          "1 6 cation",
          "1 6 donor",
          "1 7 cation",
          "5 6 12 14 17 18 rings",
          "6 17 18 22 23 26 27 rings",
          "6 25 28 29 32 33 34 rings",
          "6 4 8 11 12 13 14 rings",
          "6 5 8 9 10 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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
    }
  }
}