PC-Compounds ::= {
  {
    id {
      id cid 59975252
    },
    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
      },
      element {
        s,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        7,
        11,
        5,
        18,
        19,
        7,
        12,
        8,
        9,
        10,
        13,
        14,
        7,
        8,
        15,
        22,
        13,
        23,
        14,
        24,
        12,
        16,
        17,
        25,
        26,
        27,
        28,
        29,
        20,
        30,
        21,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        21,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop 7,
        lbottom 15,
        right 8,
        rtop 4,
        rbottom 22,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -25534, 10, -4 },
              { 60431, 10, -4 },
              { -27785, 10, -4 },
              { 18816, 10, -4 },
              { 46457, 10, -4 },
              { -5075, 10, -4 },
              { -19113, 10, -4 },
              { 4254, 10, -4 },
              { 25654, 10, -4 },
              { 258, 10, -2 },
              { -41453, 10, -4 },
              { -40644, 10, -4 },
              { 39474, 10, -4 },
              { 39619, 10, -4 },
              { 422, 10, -4 },
              { -5377, 10, -3 },
              { -52601, 10, -4 },
              { 67618, 10, -4 },
              { 67779, 10, -4 },
              { -65451, 10, -4 },
              { -64897, 10, -4 },
              { 1222, 10, -4 },
              { 20339, 10, -4 },
              { 20599, 10, -4 },
              { 4433, 10, -3 },
              { 44592, 10, -4 },
              { 10953, 10, -4 },
              { -5135, 10, -4 },
              { -965, 10, -4 },
              { -54279, 10, -4 },
              { -52284, 10, -4 },
              { 78357, 10, -4 },
              { 66588, 10, -4 },
              { 64134, 10, -4 },
              { 78504, 10, -4 },
              { 64406, 10, -4 },
              { 66785, 10, -4 },
              { -7509, 10, -3 },
              { -74087, 10, -4 }
            },
            y {
              { -1403, 10, -3 },
              { 88, 10, -3 },
              { 10848, 10, -4 },
              { -3344, 10, -4 },
              { -537, 10, -4 },
              { 2432, 10, -4 },
              { 1214, 10, -4 },
              { -4822, 10, -4 },
              { 5814, 10, -4 },
              { -11097, 10, -4 },
              { -7464, 10, -4 },
              { 6024, 10, -4 },
              { 7217, 10, -4 },
              { -9694, 10, -4 },
              { 12712, 10, -4 },
              { -13793, 10, -4 },
              { 13417, 10, -4 },
              { 10422, 10, -4 },
              { -713, 10, -3 },
              { -625, 10, -3 },
              { 7181, 10, -4 },
              { -12134, 10, -4 },
              { 11924, 10, -4 },
              { -18275, 10, -4 },
              { 14473, 10, -4 },
              { -15951, 10, -4 },
              { 11526, 10, -4 },
              { 12014, 10, -4 },
              { 22816, 10, -4 },
              { -24274, 10, -4 },
              { 23915, 10, -4 },
              { 10355, 10, -4 },
              { 8049, 10, -4 },
              { 20646, 10, -4 },
              { -4896, 10, -4 },
              { -5139, 10, -4 },
              { -17821, 10, -4 },
              { -10956, 10, -4 },
              { 1289, 10, -3 }
            },
            z {
              { 2799, 10, -4 },
              { -511, 10, -4 },
              { -3619, 10, -4 },
              { 3277, 10, -4 },
              { 76, 10, -3 },
              { -2624, 10, -4 },
              { -1551, 10, -4 },
              { 4602, 10, -4 },
              { 11273, 10, -4 },
              { -5981, 10, -4 },
              { 1928, 10, -4 },
              { -1661, 10, -4 },
              { 10017, 10, -4 },
              { -724, 10, -3 },
              { -12594, 10, -4 },
              { 4254, 10, -4 },
              { -2964, 10, -4 },
              { 7699, 10, -4 },
              { -10099, 10, -4 },
              { 2899, 10, -4 },
              { -663, 10, -4 },
              { 12048, 10, -4 },
              { 18531, 10, -4 },
              { -1228, 10, -3 },
              { 16465, 10, -4 },
              { -14585, 10, -4 },
              { -1521, 10, -3 },
              { -22023, 10, -4 },
              { -8589, 10, -4 },
              { 7038, 10, -4 },
              { -5741, 10, -4 },
              { 5523, 10, -4 },
              { 18346, 10, -4 },
              { 5857, 10, -4 },
              { -9866, 10, -4 },
              { -20332, 10, -4 },
              { -7915, 10, -4 },
              { 4654, 10, -4 },
              { -167, 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 "0393265400000001"
              },
              {
                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 { 780574, 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 { 30518, 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 18341040913720835200",
                  "10673678 19 18197505237077339016",
                  "10968037 39 17966971630085916887",
                  "11045977 3 18272366516296701675",
                  "11089746 13 14620792712628577578",
                  "11315181 36 18341897403150810769",
                  "11524674 6 17561361790278254087",
                  "11719270 70 18059853931668773230",
                  "12091667 2 18413388748605397363",
                  "12236239 1 16443344265162083386",
                  "12516196 113 18411419513957120245",
                  "12616971 3 16081375175847941750",
                  "12730499 353 18273497866986930774",
                  "13288520 33 18334859429237006767",
                  "13533116 47 14907907033518770670",
                  "14170010 4 17775563161523942264",
                  "1420 363 18412827988320425430",
                  "14251764 18 17385724699413963315",
                  "14251764 46 18410572889940065411",
                  "14341114 176 18131353024631951512",
                  "14573314 32 18272090465979762573",
                  "14933364 13 18343302569540296704",
                  "15048467 5 18343862221153928992",
                  "15183329 4 18059577953431965418",
                  "15461852 350 17988636412027515053",
                  "17093844 174 18187362134825445401",
                  "17844677 252 18201725054665559257",
                  "18681886 176 18260547865598935473",
                  "19489759 90 18333168367405288481",
                  "20281389 69 18186798067600421152",
                  "20567600 75 18059859428672283709",
                  "21033648 29 17988345006580215113",
                  "21267235 1 18187372060447354635",
                  "21792961 116 17988647346824066548",
                  "220451 1 17313100847786281987",
                  "221357 26 17775283837867034416",
                  "22224240 67 18412256268508152370",
                  "2297311 6 18410296899958676509",
                  "23035841 295 17967249793284185386",
                  "23402539 116 17967529086644401838",
                  "23559900 14 18272364304277917425",
                  "300161 21 17603861183393353923",
                  "3004659 81 17967254217005788668",
                  "335352 9 18186517710280240669",
                  "34797466 226 18201731677541916740",
                  "3545911 37 18343301465765135675",
                  "4073 2 18335704987416734082",
                  "4325135 7 17821450162322050150",
                  "4340502 62 18334290960203722114",
                  "445580 37 18336555927532562276",
                  "4463277 17 18260266356225569684",
                  "5104073 3 18339077060471024603",
                  "542803 24 16950282905651810370",
                  "5486654 2 17240205434831247114",
                  "59755656 215 18341897363963634406",
                  "59755656 520 18335414681945259495",
                  "67856867 119 17968664942285794405"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 42606, 10, -2 },
                  { 1906, 10, -2 },
                  { 136, 10, -2 },
                  { 97, 10, -2 },
                  { 411, 10, -2 },
                  { 4, 10, -2 },
                  { 2, 10, -2 },
                  { -52, 10, -2 },
                  { -44, 10, -2 },
                  { -78, 10, -2 },
                  { 8, 10, -2 },
                  { 89, 10, -2 },
                  { -1, 10, -1 },
                  { 139, 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 { 909839, 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 { 2393, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              7,
              2,
              3,
              6,
              4,
              5
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.08",
          "10 -0.15",
          "11 0.04",
          "12 0.23",
          "13 -0.15",
          "14 -0.15",
          "15 0.14",
          "16 -0.15",
          "17 -0.15",
          "18 0.37",
          "19 0.37",
          "2 -0.84",
          "20 -0.15",
          "21 -0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "38 0.15",
          "39 0.15",
          "4 0.03",
          "5 0.1",
          "6 -0.09",
          "7 0.33",
          "8 -0.18",
          "9 -0.15"
        }
      },
      {
        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 { 3, 10, 0 }
      },
      {
        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 15 hydrophobe",
          "1 2 cation",
          "1 3 acceptor",
          "5 1 3 7 11 12 rings",
          "6 11 12 16 17 20 21 rings",
          "6 4 5 9 10 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}