PC-Compounds ::= {
  {
    id {
      id cid 72675095
    },
    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
      },
      element {
        o,
        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,
        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,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        23,
        25,
        59,
        27,
        30,
        33,
        10,
        14,
        23,
        17,
        18,
        27,
        15,
        24,
        53,
        27,
        31,
        60,
        10,
        11,
        12,
        13,
        35,
        36,
        15,
        21,
        17,
        37,
        38,
        18,
        39,
        40,
        15,
        25,
        41,
        19,
        20,
        22,
        42,
        43,
        44,
        45,
        46,
        20,
        47,
        48,
        49,
        50,
        24,
        26,
        23,
        51,
        52,
        28,
        54,
        55,
        29,
        56,
        30,
        57,
        30,
        58,
        32,
        61,
        62,
        34,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70
      },
      order {
        double,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 5,
        top 15,
        bottom 25,
        below 41,
        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
        },
        conformers {
          {
            x {
              { -29537, 10, -4 },
              { -41614, 10, -4 },
              { 35401, 10, -4 },
              { 17837, 10, -4 },
              { -24338, 10, -4 },
              { 21503, 10, -4 },
              { -16586, 10, -4 },
              { 44691, 10, -4 },
              { 789, 10, -4 },
              { -11169, 10, -4 },
              { -3062, 10, -4 },
              { 13354, 10, -4 },
              { 3559, 10, -4 },
              { -282, 10, -2 },
              { -1614, 10, -3 },
              { -53632, 10, -4 },
              { 18806, 10, -4 },
              { 9686, 10, -4 },
              { -64815, 10, -4 },
              { -52089, 10, -4 },
              { 4638, 10, -4 },
              { -45804, 10, -4 },
              { -32548, 10, -4 },
              { -4077, 10, -4 },
              { -3382, 10, -3 },
              { 18112, 10, -4 },
              { 3395, 10, -3 },
              { 41, 10, -4 },
              { 22372, 10, -4 },
              { 13458, 10, -4 },
              { 58136, 10, -4 },
              { 65844, 10, -4 },
              { 8216, 10, -4 },
              { 67037, 10, -4 },
              { -11522, 10, -4 },
              { -9919, 10, -4 },
              { 21417, 10, -4 },
              { 11095, 10, -4 },
              { -5624, 10, -4 },
              { 10551, 10, -4 },
              { -35776, 10, -4 },
              { -55415, 10, -4 },
              { 11542, 10, -4 },
              { 27554, 10, -4 },
              { 12224, 10, -4 },
              { 259, 10, -3 },
              { -73653, 10, -4 },
              { -66742, 10, -4 },
              { -45505, 10, -4 },
              { -52377, 10, -4 },
              { -43964, 10, -4 },
              { -51558, 10, -4 },
              { -24926, 10, -4 },
              { -40381, 10, -4 },
              { -25933, 10, -4 },
              { 25278, 10, -4 },
              { -741, 10, -3 },
              { 32775, 10, -4 },
              { -45141, 10, -4 },
              { 43614, 10, -4 },
              { 63181, 10, -4 },
              { 57747, 10, -4 },
              { 60929, 10, -4 },
              { 75889, 10, -4 },
              { 13425, 10, -4 },
              { 4229, 10, -4 },
              { 303, 10, -4 },
              { 71768, 10, -4 },
              { 57246, 10, -4 },
              { 73174, 10, -4 }
            },
            y {
              { 30882, 10, -4 },
              { -20371, 10, -4 },
              { 33137, 10, -4 },
              { -58968, 10, -4 },
              { 8876, 10, -4 },
              { 25582, 10, -4 },
              { -27113, 10, -4 },
              { 28632, 10, -4 },
              { 5264, 10, -4 },
              { 12549, 10, -4 },
              { -9351, 10, -4 },
              { 6734, 10, -4 },
              { 11739, 10, -4 },
              { -5431, 10, -4 },
              { -1367, 10, -3 },
              { 2618, 10, -3 },
              { 21017, 10, -4 },
              { 25736, 10, -4 },
              { 24167, 10, -4 },
              { 30885, 10, -4 },
              { -20766, 10, -4 },
              { 14544, 10, -4 },
              { 1892, 10, -3 },
              { -31709, 10, -4 },
              { -8596, 10, -4 },
              { -22972, 10, -4 },
              { 29394, 10, -4 },
              { -44643, 10, -4 },
              { -35848, 10, -4 },
              { -46526, 10, -4 },
              { 32155, 10, -4 },
              { 20251, 10, -4 },
              { -69494, 10, -4 },
              { 8817, 10, -4 },
              { 9753, 10, -4 },
              { 23406, 10, -4 },
              { 232, 10, -4 },
              { 3459, 10, -4 },
              { 12155, 10, -4 },
              { 5396, 10, -4 },
              { -7732, 10, -4 },
              { 33585, 10, -4 },
              { 27942, 10, -4 },
              { 21348, 10, -4 },
              { 29205, 10, -4 },
              { 32971, 10, -4 },
              { 30337, 10, -4 },
              { 14167, 10, -4 },
              { 25393, 10, -4 },
              { 41559, 10, -4 },
              { 7484, 10, -4 },
              { 9467, 10, -4 },
              { -32813, 10, -4 },
              { -542, 10, -4 },
              { -10078, 10, -4 },
              { -1482, 10, -3 },
              { -52501, 10, -4 },
              { -37426, 10, -4 },
              { -22178, 10, -4 },
              { 25266, 10, -4 },
              { 36123, 10, -4 },
              { 40159, 10, -4 },
              { 16537, 10, -4 },
              { 23545, 10, -4 },
              { -78675, 10, -4 },
              { -71151, 10, -4 },
              { -67845, 10, -4 },
              { 12183, 10, -4 },
              { 4581, 10, -4 },
              { 788, 10, -4 }
            },
            z {
              { 1832, 10, -4 },
              { 21323, 10, -4 },
              { -15515, 10, -4 },
              { -10724, 10, -4 },
              { 7332, 10, -4 },
              { 1439, 10, -4 },
              { 2882, 10, -4 },
              { 4957, 10, -4 },
              { 5802, 10, -4 },
              { 1293, 10, -3 },
              { 3879, 10, -4 },
              { 14869, 10, -4 },
              { -8075, 10, -4 },
              { 8379, 10, -4 },
              { 5248, 10, -4 },
              { -8523, 10, -4 },
              { 15128, 10, -4 },
              { -7187, 10, -4 },
              { -18373, 10, -4 },
              { -22721, 10, -4 },
              { -175, 10, -4 },
              { -3605, 10, -4 },
              { 2112, 10, -4 },
              { -498, 10, -4 },
              { 22235, 10, -4 },
              { -3802, 10, -4 },
              { -3828, 10, -4 },
              { -3939, 10, -4 },
              { -7278, 10, -4 },
              { -7295, 10, -4 },
              { 974, 10, -4 },
              { -4606, 10, -4 },
              { -10548, 10, -4 },
              { 537, 10, -3 },
              { 23544, 10, -4 },
              { 12726, 10, -4 },
              { 11344, 10, -4 },
              { 25096, 10, -4 },
              { -14064, 10, -4 },
              { -13692, 10, -4 },
              { 828, 10, -4 },
              { -799, 10, -4 },
              { 19524, 10, -4 },
              { 21598, 10, -4 },
              { -17254, 10, -4 },
              { -3041, 10, -4 },
              { -17306, 10, -4 },
              { -22057, 10, -4 },
              { -29338, 10, -4 },
              { -24535, 10, -4 },
              { -1178, 10, -3 },
              { 4209, 10, -4 },
              { 3252, 10, -4 },
              { 25706, 10, -4 },
              { 29694, 10, -4 },
              { -4051, 10, -4 },
              { -3892, 10, -4 },
              { -10018, 10, -4 },
              { 30203, 10, -4 },
              { 14414, 10, -4 },
              { 985, 10, -3 },
              { -6494, 10, -4 },
              { -13676, 10, -4 },
              { -7499, 10, -4 },
              { -13458, 10, -4 },
              { -481, 10, -4 },
              { -1794, 10, -3 },
              { 1465, 10, -3 },
              { 7818, 10, -4 },
              { 1161, 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 "0454EF1700000001"
              },
              {
                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 { 814454, 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 { 66147, 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 17969518167767297315",
                  "10290309 65 18341066176655751054",
                  "10940486 97 18046915054858329460",
                  "11297750 10 17755059387174883883",
                  "11763715 3 16964088648586433420",
                  "12422481 6 17967532385322021820",
                  "13540713 4 18187940426428292225",
                  "14508225 48 17619348702023461607",
                  "14866123 147 17623867012046437002",
                  "15230672 131 18410298043458947620",
                  "15439362 3 18193554472249116165",
                  "15775530 1 18262531303767565891",
                  "16628084 112 18123747814594113278",
                  "16988056 13 17903341620597379557",
                  "20771845 165 18115305566610312949",
                  "20775438 99 18265029398755439167",
                  "21033648 29 18199177567480845408",
                  "23559900 14 18193274092593606291",
                  "23569943 247 14187088088729281428",
                  "24771750 20 18336838514973952399",
                  "38695281 34 18410855473609429104",
                  "4015057 19 17832717777063600219",
                  "4017518 198 18411981356726448844",
                  "4409770 3 18121493828693840717",
                  "44802255 64 18264497354759114004",
                  "46194498 28 18046329857068896597",
                  "5080951 261 17487051416978346452",
                  "5085150 59 18339630226874242416",
                  "6669772 16 18412825763685784685",
                  "9981440 41 18409166653713833249"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 6563, 10, -1 },
                  { 1186, 10, -2 },
                  { 85, 10, -1 },
                  { 162, 10, -2 },
                  { 82, 10, -2 },
                  { 1603, 10, -2 },
                  { -2, 10, -1 },
                  { -1849, 10, -2 },
                  { 372, 10, -2 },
                  { 746, 10, -2 },
                  { 425, 10, -2 },
                  { -199, 10, -2 },
                  { -3, 10, -1 },
                  { 339, 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 { 1397339, 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 { 3637, 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,
              31,
              34,
              10,
              28,
              23,
              24,
              29,
              30,
              35,
              9,
              20,
              7,
              6,
              18,
              27,
              25,
              33,
              5,
              12,
              19,
              17,
              26,
              32,
              8,
              22,
              15,
              16,
              21,
              3,
              11,
              14,
              13,
              2,
              4
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.3",
          "11 -0.18",
          "14 0.48",
          "15 -0.33",
          "16 -0.19",
          "17 0.3",
          "18 0.3",
          "19 -0.2",
          "2 -0.68",
          "20 -0.2",
          "22 0.16",
          "23 0.57",
          "24 -0.15",
          "25 0.28",
          "26 -0.15",
          "27 0.69",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.08",
          "31 0.3",
          "33 0.28",
          "4 -0.36",
          "42 0.1",
          "47 0.1",
          "48 0.1",
          "49 0.1",
          "5 -0.66",
          "50 0.1",
          "53 0.27",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.4",
          "6 -0.66",
          "60 0.37",
          "7 0.03",
          "8 -0.73",
          "9 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 { 112, 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 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 34 hydrophobe",
          "1 4 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "5 7 11 15 21 24 rings",
          "6 21 24 26 28 29 30 rings",
          "6 5 9 10 11 14 15 rings",
          "6 6 9 12 13 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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
    }
  }
}