PC-Compounds ::= {
  {
    id {
      id cid 70160927
    },
    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
      },
      element {
        s,
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        21,
        22,
        10,
        13,
        5,
        6,
        10,
        21,
        23,
        7,
        28,
        29,
        8,
        30,
        31,
        9,
        32,
        33,
        9,
        34,
        35,
        36,
        37,
        11,
        38,
        12,
        39,
        40,
        41,
        42,
        43,
        14,
        15,
        16,
        44,
        17,
        45,
        18,
        46,
        18,
        47,
        19,
        20,
        48,
        21,
        49,
        23,
        24,
        25,
        26,
        50,
        27,
        51,
        27,
        52,
        53
      },
      order {
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 3,
        bottom 11,
        below 38,
        parity any,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 18,
        lbottom 48,
        right 20,
        rtop 49,
        rbottom 21,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 50285, 10, -4 },
              { -37564, 10, -4 },
              { -56314, 10, -4 },
              { 47692, 10, -4 },
              { -61009, 10, -4 },
              { -50763, 10, -4 },
              { -71761, 10, -4 },
              { -61181, 10, -4 },
              { -66785, 10, -4 },
              { -46387, 10, -4 },
              { -53909, 10, -4 },
              { -63654, 10, -4 },
              { -24058, 10, -4 },
              { -17602, 10, -4 },
              { -1675, 10, -3 },
              { -3835, 10, -4 },
              { -2984, 10, -4 },
              { 3475, 10, -4 },
              { 17831, 10, -4 },
              { 26494, 10, -4 },
              { 41064, 10, -4 },
              { 64597, 10, -4 },
              { 61205, 10, -4 },
              { 7787, 10, -3 },
              { 7148, 10, -3 },
              { 87846, 10, -4 },
              { 84715, 10, -4 },
              { -52836, 10, -4 },
              { -65424, 10, -4 },
              { -47604, 10, -4 },
              { -41921, 10, -4 },
              { -80694, 10, -4 },
              { -7477, 10, -3 },
              { -56678, 10, -4 },
              { -69369, 10, -4 },
              { -58961, 10, -4 },
              { -74942, 10, -4 },
              { -40772, 10, -4 },
              { -46597, 10, -4 },
              { -5911, 10, -3 },
              { -71982, 10, -4 },
              { -67904, 10, -4 },
              { -58611, 10, -4 },
              { -23124, 10, -4 },
              { -21748, 10, -4 },
              { 1031, 10, -4 },
              { 2219, 10, -4 },
              { 21689, 10, -4 },
              { 22833, 10, -4 },
              { 80389, 10, -4 },
              { 69146, 10, -4 },
              { 98186, 10, -4 },
              { 92608, 10, -4 }
            },
            y {
              { 15804, 10, -4 },
              { -6136, 10, -4 },
              { 503, 10, -4 },
              { -6003, 10, -4 },
              { 6697, 10, -4 },
              { 10561, 10, -4 },
              { 17217, 10, -4 },
              { 21207, 10, -4 },
              { 2779, 10, -3 },
              { -9853, 10, -4 },
              { -22518, 10, -4 },
              { -27457, 10, -4 },
              { -6135, 10, -4 },
              { -17918, 10, -4 },
              { 5651, 10, -4 },
              { -17915, 10, -4 },
              { 5653, 10, -4 },
              { -613, 10, -3 },
              { -613, 10, -3 },
              { 3175, 10, -4 },
              { 3079, 10, -4 },
              { 8793, 10, -4 },
              { -2864, 10, -4 },
              { 13284, 10, -4 },
              { -10268, 10, -4 },
              { 5771, 10, -4 },
              { -5855, 10, -4 },
              { 11606, 10, -4 },
              { -729, 10, -4 },
              { 5763, 10, -4 },
              { 154, 10, -2 },
              { 12342, 10, -4 },
              { 22008, 10, -4 },
              { 2882, 10, -3 },
              { 16613, 10, -4 },
              { 33813, 10, -4 },
              { 34607, 10, -4 },
              { -12349, 10, -4 },
              { -30455, 10, -4 },
              { -21121, 10, -4 },
              { -20507, 10, -4 },
              { -37079, 10, -4 },
              { -28906, 10, -4 },
              { -27198, 10, -4 },
              { 14866, 10, -4 },
              { -27203, 10, -4 },
              { 15124, 10, -4 },
              { -14444, 10, -4 },
              { 11371, 10, -4 },
              { 22351, 10, -4 },
              { -19366, 10, -4 },
              { 9071, 10, -4 },
              { -11569, 10, -4 }
            },
            z {
              { 9428, 10, -4 },
              { 9251, 10, -4 },
              { -4266, 10, -4 },
              { -4099, 10, -4 },
              { 8207, 10, -4 },
              { -13431, 10, -4 },
              { 5436, 10, -4 },
              { -16911, 10, -4 },
              { -4355, 10, -4 },
              { -1414, 10, -4 },
              { 3019, 10, -4 },
              { -7611, 10, -4 },
              { 7039, 10, -4 },
              { 3292, 10, -4 },
              { 8539, 10, -4 },
              { 1045, 10, -4 },
              { 6293, 10, -4 },
              { 2547, 10, -4 },
              { 222, 10, -4 },
              { 4882, 10, -4 },
              { 2673, 10, -4 },
              { 2846, 10, -4 },
              { -409, 10, -3 },
              { 3756, 10, -4 },
              { -10328, 10, -4 },
              { -2507, 10, -4 },
              { -9462, 10, -4 },
              { 13653, 10, -4 },
              { 14931, 10, -4 },
              { -22776, 10, -4 },
              { -909, 10, -3 },
              { 1327, 10, -4 },
              { 14822, 10, -4 },
              { -2338, 10, -3 },
              { -22594, 10, -4 },
              { 423, 10, -4 },
              { -6999, 10, -4 },
              { -10529, 10, -4 },
              { 4992, 10, -4 },
              { 12562, 10, -4 },
              { -9054, 10, -4 },
              { -457, 10, -3 },
              { -17219, 10, -4 },
              { 2154, 10, -4 },
              { 114, 10, -2 },
              { -1839, 10, -4 },
              { 7359, 10, -4 },
              { -5643, 10, -4 },
              { 11008, 10, -4 },
              { 9169, 10, -4 },
              { -15787, 10, -4 },
              { -1924, 10, -4 },
              { -1427, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042E921F00000001"
              },
              {
                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 { 63474, 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 { 40668, 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 {
                  "10 15 17749108855882872177",
                  "10165383 225 18411419468068137089",
                  "10299344 5 13840268104690548192",
                  "10669705 176 18340208497028684348",
                  "10763959 59 18409166636513104992",
                  "11135926 11 17560808710465464623",
                  "11181472 205 18114748119205705716",
                  "11315181 36 17775011201679597067",
                  "11456790 92 12973877140339715756",
                  "12082328 90 18410853278707249791",
                  "12089408 11 17894911850526722930",
                  "12091667 2 18040436611844963947",
                  "125118 31 18186805812038697644",
                  "12838862 33 17775557638570474138",
                  "13885169 127 18411420622042644058",
                  "13914758 101 18260829298079426586",
                  "14251764 18 13551478068187491920",
                  "14294032 229 17677047911438768276",
                  "14400156 413 17846210103998890960",
                  "14849402 71 14490774376112286014",
                  "14856354 85 16732988660733840947",
                  "15183329 4 18343864389906529585",
                  "15419008 91 18200577190507221600",
                  "15461852 350 18341336677510446486",
                  "15604295 49 18261671593213306036",
                  "1577012 14 18114175324438169226",
                  "17093844 174 18409731777078611083",
                  "1754908 1 9223231828465102220",
                  "21095123 145 16081382864092226297",
                  "21756936 100 17240484694211429705",
                  "21792961 116 18060421314017407227",
                  "21927370 108 17677059066291112107",
                  "23081809 10 17530953687830471107",
                  "23559900 14 17988356082973473240",
                  "23576562 1 18198047265727792221",
                  "3633792 109 18059581248325911530",
                  "4093350 32 17313380085865747354",
                  "44280117 145 18340487897678921559",
                  "5758199 1 17095242514510498570",
                  "58083652 198 15267338543726124955",
                  "59567204 34 18334012770502712877",
                  "5969126 39 16271929276910336577",
                  "6201320 215 17604416389521520708",
                  "9953998 17 8790890701097175335"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 54367, 10, -2 },
                  { 2892, 10, -2 },
                  { 237, 10, -2 },
                  { 11, 10, -1 },
                  { 3016, 10, -2 },
                  { 11, 10, -2 },
                  { 24, 10, -2 },
                  { -8, 10, 0 },
                  { 668, 10, -2 },
                  { -571, 10, -2 },
                  { 38, 10, -2 },
                  { -74, 10, -2 },
                  { -29, 10, -2 },
                  { 184, 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 { 1149355, 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 { 3056, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              89,
              16,
              61,
              15,
              37,
              88,
              36,
              35,
              107,
              70,
              77,
              52,
              54,
              90,
              106,
              67,
              66,
              26,
              46,
              87,
              91,
              98,
              103,
              101,
              97,
              96,
              59,
              4,
              105,
              73,
              2,
              48,
              79,
              74,
              93,
              56,
              109,
              72,
              39,
              38,
              83,
              75,
              65,
              63,
              60,
              6,
              55,
              41,
              51,
              3,
              29,
              57,
              110,
              58,
              33,
              50,
              78,
              8,
              100,
              32,
              47,
              43,
              9,
              30,
              40,
              49,
              64,
              12,
              45,
              22,
              94,
              23,
              19,
              34,
              69,
              44,
              80,
              104,
              84,
              99,
              86,
              68,
              81,
              82,
              53,
              14,
              108,
              76,
              17,
              31,
              20,
              13,
              10,
              5,
              95,
              24,
              102,
              42,
              92,
              62,
              21,
              85,
              27,
              11,
              7,
              18,
              71,
              25,
              28
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.08",
          "10 0.55",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.03",
          "19 -0.18",
          "2 -0.36",
          "20 -0.11",
          "21 0.33",
          "22 0.04",
          "23 0.23",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.81",
          "4 -0.57",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.27",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 0.27"
        }
      },
      {
        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 { 72, 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 {
          "8",
          "1 12 hydrophobe",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 acceptor",
          "5 1 4 21 22 23 rings",
          "6 13 14 15 16 17 18 rings",
          "6 22 23 24 25 26 27 rings",
          "6 3 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}