PC-Compounds ::= {
  {
    id {
      id cid 70352875
    },
    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
      },
      element {
        s,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        10,
        11,
        22,
        5,
        7,
        8,
        6,
        17,
        18,
        6,
        9,
        24,
        25,
        26,
        10,
        12,
        11,
        13,
        27,
        28,
        29,
        15,
        16,
        14,
        30,
        20,
        31,
        19,
        22,
        19,
        32,
        21,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        21,
        41,
        42,
        23,
        43,
        44,
        45
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 9,
        below 24,
        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
        },
        conformers {
          {
            x {
              { -9905, 10, -4 },
              { 43644, 10, -4 },
              { -7231, 10, -4 },
              { -4005, 10, -4 },
              { -6261, 10, -4 },
              { -4767, 10, -4 },
              { 4879, 10, -4 },
              { -20154, 10, -4 },
              { 54, 10, -2 },
              { 4937, 10, -4 },
              { -22577, 10, -4 },
              { 17318, 10, -4 },
              { -31052, 10, -4 },
              { 29241, 10, -4 },
              { 1697, 10, -3 },
              { -35397, 10, -4 },
              { -17259, 10, -4 },
              { 1768, 10, -4 },
              { 2907, 10, -3 },
              { -43762, 10, -4 },
              { -45944, 10, -4 },
              { 4184, 10, -3 },
              { 53247, 10, -4 },
              { -15229, 10, -4 },
              { 4214, 10, -4 },
              { -12776, 10, -4 },
              { 1954, 10, -4 },
              { 7977, 10, -4 },
              { 14239, 10, -4 },
              { 18356, 10, -4 },
              { -30213, 10, -4 },
              { 17037, 10, -4 },
              { -37303, 10, -4 },
              { -21377, 10, -4 },
              { -16628, 10, -4 },
              { -24413, 10, -4 },
              { 11964, 10, -4 },
              { -4182, 10, -4 },
              { 253, 10, -3 },
              { 38169, 10, -4 },
              { -5193, 10, -3 },
              { -55805, 10, -4 },
              { 59476, 10, -4 },
              { 4937, 10, -3 },
              { 59283, 10, -4 }
            },
            y {
              { 31009, 10, -4 },
              { -10415, 10, -4 },
              { 39, 10, -4 },
              { -37015, 10, -4 },
              { -1392, 10, -3 },
              { -22865, 10, -4 },
              { 7234, 10, -4 },
              { 5053, 10, -4 },
              { -15141, 10, -4 },
              { 21311, 10, -4 },
              { 18914, 10, -4 },
              { 709, 10, -4 },
              { -3505, 10, -4 },
              { 7797, 10, -4 },
              { 28396, 10, -4 },
              { 23834, 10, -4 },
              { -42201, 10, -4 },
              { -44709, 10, -4 },
              { 21657, 10, -4 },
              { 1437, 10, -4 },
              { 15121, 10, -4 },
              { 647, 10, -4 },
              { 6612, 10, -4 },
              { -16519, 10, -4 },
              { -20156, 10, -4 },
              { -21218, 10, -4 },
              { -21945, 10, -4 },
              { -6071, 10, -4 },
              { -20501, 10, -4 },
              { -9931, 10, -4 },
              { -14312, 10, -4 },
              { 39274, 10, -4 },
              { 34538, 10, -4 },
              { -37279, 10, -4 },
              { -52851, 10, -4 },
              { -41103, 10, -4 },
              { -41325, 10, -4 },
              { -43891, 10, -4 },
              { -55307, 10, -4 },
              { 27473, 10, -4 },
              { -545, 10, -3 },
              { 19013, 10, -4 },
              { 12871, 10, -4 },
              { 12448, 10, -4 },
              { -1513, 10, -4 }
            },
            z {
              { 3441, 10, -4 },
              { 3272, 10, -4 },
              { 3884, 10, -4 },
              { -563, 10, -4 },
              { 8346, 10, -4 },
              { -4023, 10, -4 },
              { 2271, 10, -4 },
              { 903, 10, -4 },
              { 1813, 10, -3 },
              { 1682, 10, -4 },
              { 18, 10, -3 },
              { 825, 10, -4 },
              { -1818, 10, -4 },
              { -886, 10, -4 },
              { 8, 10, -4 },
              { -2852, 10, -4 },
              { 2858, 10, -4 },
              { -11597, 10, -4 },
              { -1261, 10, -4 },
              { -4876, 10, -4 },
              { -536, 10, -3 },
              { -2194, 10, -4 },
              { -1037, 10, -3 },
              { 14096, 10, -4 },
              { -9637, 10, -4 },
              { -1133, 10, -3 },
              { 26088, 10, -4 },
              { 23712, 10, -4 },
              { 1455, 10, -3 },
              { -621, 10, -4 },
              { -1501, 10, -4 },
              { -296, 10, -4 },
              { -3293, 10, -4 },
              { 1172, 10, -3 },
              { 5377, 10, -4 },
              { -5376, 10, -4 },
              { -13759, 10, -4 },
              { -20766, 10, -4 },
              { -8914, 10, -4 },
              { -2413, 10, -4 },
              { -6832, 10, -4 },
              { -7701, 10, -4 },
              { -3936, 10, -4 },
              { -18764, 10, -4 },
              { -14528, 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 "04317FEB00000006"
              },
              {
                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 { 1029552, 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 { 30477, 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 {
                  "10693767 8 17986377911273934319",
                  "10906281 52 18270421433341903620",
                  "10967382 1 18194118516970142425",
                  "11458722 379 18408323254885440545",
                  "11578080 2 16913405465907674154",
                  "116883 192 17762615487908188967",
                  "12293681 25 17843995648007257814",
                  "12553582 1 17185594066395217786",
                  "12715332 25 18340491165715971193",
                  "12788726 201 18200601298221846816",
                  "12839892 36 17978208484076229058",
                  "13140716 1 18266731579592582072",
                  "13690498 29 17906198465802560846",
                  "138480 1 17546164108604077415",
                  "14251757 5 18338810017106622172",
                  "14790565 3 18338522932354860321",
                  "14955137 171 16108700973556276721",
                  "15042514 8 18192717975775332499",
                  "15099037 51 18409450280310786324",
                  "15196674 1 18410009948788374301",
                  "15209289 33 18411419492619641673",
                  "16728300 4 17390482139951069218",
                  "16752209 62 18409163277679803192",
                  "16945 1 18123187067626111593",
                  "19591789 44 18410291458424704777",
                  "19930381 70 18123472670250925718",
                  "20028762 73 18201434822572344143",
                  "20602899 9 18202009836413439106",
                  "20775438 99 16762214972743474447",
                  "20905425 154 17837772222972682932",
                  "21267235 1 18411143537097893061",
                  "21307412 95 18057630723409699518",
                  "21478907 32 17905889528351667931",
                  "21524375 3 18187364315877514929",
                  "22849339 104 18195270968844974550",
                  "23366157 5 17613162870969712427",
                  "23402539 116 18342168951746190756",
                  "23419403 2 17324414693608430747",
                  "23557571 272 17913193536976412176",
                  "23558518 356 17900253414530486576",
                  "23559900 14 17764576629999472843",
                  "23566358 2 17832137221759709949",
                  "238 59 17610296586201284405",
                  "266924 87 18123753049905545756",
                  "2748010 2 18335986466814979889",
                  "283562 15 18271245997773774361",
                  "298252 57 18335420162191024170",
                  "3004659 81 18114465549112165188",
                  "3084891 72 18412543176275490624",
                  "3084891 8 18193556658012397332",
                  "3380486 145 17834411385357257977",
                  "352729 6 18411145752767858723",
                  "3759504 43 17385732421374960136",
                  "38695281 34 18339077082378455063",
                  "484989 97 18192146212939448919",
                  "532947 4 18196939859623136662",
                  "59025328 239 16549720082182696239",
                  "59755656 215 18195529194910568949",
                  "6138700 20 18194403282498749086",
                  "7164475 11 17832986422519018222",
                  "7364860 26 18122621648466817423",
                  "81228 2 17539402550348594641",
                  "9709674 26 18197214973800702500"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 46135, 10, -2 },
                  { 775, 10, -2 },
                  { 509, 10, -2 },
                  { 96, 10, -2 },
                  { 393, 10, -2 },
                  { 623, 10, -2 },
                  { -17, 10, -2 },
                  { -393, 10, -2 },
                  { 236, 10, -2 },
                  { -201, 10, -2 },
                  { 59, 10, -2 },
                  { 19, 10, -2 },
                  { 48, 10, -2 },
                  { 8, 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 { 974411, 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 { 2609, 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 {
              6,
              2,
              10,
              7,
              9,
              12,
              1,
              13,
              4,
              5,
              3,
              11,
              8
            }
          }
        }
      }
    },
    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 {
          "29",
          "1 -0.2",
          "10 0.1",
          "11 0.1",
          "12 -0.15",
          "13 -0.15",
          "14 0.09",
          "15 -0.15",
          "16 -0.15",
          "17 0.27",
          "18 0.27",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.42",
          "23 0.06",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.81",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 0.37",
          "6 0.27",
          "7 0.1",
          "8 0.1"
        }
      },
      {
        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 { 44, 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 {
          "6",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 cation",
          "6 1 3 7 8 10 11 rings",
          "6 7 10 12 14 15 19 rings",
          "6 8 11 13 16 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}