PC-Compounds ::= { { id { id cid 64802 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 5, 3, 4, 17, 18, 5, 19, 20, 7, 8, 6, 9, 10, 11, 21, 12, 22, 14, 23, 15, 24, 13, 25, 13, 26, 27, 16, 28, 16, 29, 30 }, order { double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -1242, 10, -3 }, { 13314, 10, -4 }, { 1257, 10, -4 }, { 26326, 10, -4 }, { -12266, 10, -4 }, { -24671, 10, -4 }, { 32315, 10, -4 }, { 32118, 10, -4 }, { -24327, 10, -4 }, { -3692, 10, -3 }, { 44359, 10, -4 }, { 44163, 10, -4 }, { 50284, 10, -4 }, { -36231, 10, -4 }, { -48823, 10, -4 }, { -4848, 10, -3 }, { 12845, 10, -4 }, { 12986, 10, -4 }, { 1703, 10, -4 }, { 1653, 10, -4 }, { 27771, 10, -4 }, { 27421, 10, -4 }, { -15043, 10, -4 }, { -3746, 10, -3 }, { 49123, 10, -4 }, { 48774, 10, -4 }, { 59661, 10, -4 }, { -35969, 10, -4 }, { -58362, 10, -4 }, { -57749, 10, -4 } }, y { { 22297, 10, -4 }, { 11873, 10, -4 }, { 2453, 10, -4 }, { 4273, 10, -4 }, { 9819, 10, -4 }, { 2226, 10, -4 }, { 1144, 10, -4 }, { 526, 10, -4 }, { -11717, 10, -4 }, { 8898, 10, -4 }, { -589, 10, -3 }, { -6509, 10, -4 }, { -9717, 10, -4 }, { -18988, 10, -4 }, { 1627, 10, -4 }, { -12316, 10, -4 }, { 18295, 10, -4 }, { 18741, 10, -4 }, { -3648, 10, -4 }, { -4152, 10, -4 }, { 4063, 10, -4 }, { 296, 10, -3 }, { -17335, 10, -4 }, { 19752, 10, -4 }, { -8393, 10, -4 }, { -9493, 10, -4 }, { -15197, 10, -4 }, { -29846, 10, -4 }, { 682, 10, -3 }, { -17977, 10, -4 } }, z { { -158, 10, -4 }, { -177, 10, -4 }, { 161, 10, -4 }, { -9, 10, -3 }, { -7, 10, -4 }, { 8, 10, -4 }, { 12025, 10, -4 }, { -12125, 10, -4 }, { 173, 10, -4 }, { -128, 10, -4 }, { 12108, 10, -4 }, { -12042, 10, -4 }, { 74, 10, -4 }, { 205, 10, -4 }, { -97, 10, -4 }, { 69, 10, -4 }, { -907, 10, -3 }, { 8383, 10, -4 }, { 9264, 10, -4 }, { -8585, 10, -4 }, { 21451, 10, -4 }, { -21612, 10, -4 }, { 297, 10, -4 }, { -255, 10, -4 }, { 21543, 10, -4 }, { -21411, 10, -4 }, { 139, 10, -4 }, { 339, 10, -4 }, { -202, 10, -4 }, { 94, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000FD2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 423467, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10354089 29 13902188197220210618", "11046707 91 18408040719293985161", "11128504 68 17167586007336150942", "11458722 379 18333733520097177723", "11543360 7 15574997316199735307", "12236239 1 17748828501164456356", "12555020 224 18337380626537694895", "12596602 18 14117795829930316399", "13167823 11 18113617893343448154", "13288520 33 18410857650603706845", "13533116 47 15626235588804277895", "13675066 3 17632574954800359853", "13760787 5 17167866361126073485", "13862211 1 18339358669504714039", "1420 369 18411419531100020739", "14251731 8 18408039594044156805", "14252887 29 16917074334942061660", "14386348 63 18060703879335315470", "14576447 43 17894349965292771786", "15880784 105 16558745745606953759", "17804303 29 18412826910737373297", "17834072 33 18186805794552438092", "17834072 8 18260822701189027629", "17844677 252 18341617018220535288", "18186145 218 13334733535500416085", "18915474 69 17968099754501014806", "19141452 34 17846497071510051087", "193927 3 18338245950134883243", "200 152 17022902333020370900", "20279233 1 17704355471934319310", "20281475 54 18335702719562796392", "20374829 77 18410572894577950103", "20403669 9 18341896302884932287", "20432913 95 16845576413180485551", "20645477 70 18335986445365913036", "21065201 7 18270116799711135192", "21267235 1 18336272314342360131", "221357 26 14273448180441652503", "2215653 11 18201999898280830085", "22289505 5 13262391168441608694", "22646028 1 18113335306170498930", "22646028 28 18333448750848512562", "22854114 59 16343704335035048276", "2297311 6 18343311344390565028", "23402539 116 18271800216712160901", "23402655 69 14201398279074805230", "23403322 49 18410857672432127071", "23557571 272 18058458616282993988", "23559900 14 18412259571000600744", "239999 70 18272371984428457054", "26918003 58 17561362872419438810", "2916195 48 11025806426478226814", "3004659 81 18187086161168915614", "3060560 45 15068623782238250402", "314173 85 18273500074014513113", "351380 3 18114181938571682347", "42 15 17775287161833760108", "4214541 1 18410573963967122277", "465052 167 18338805605727257743", "4921388 177 15357990005082321107", "5104073 3 18341618174088568657", "5281201 14 13984657019416702486", "542803 24 14490190496856881927", "559249 180 18260822653654483643", "573450 72 18261106344523050289", "5924683 9 16773222020382191247", "67856867 119 18188491410281748892", "8863177 126 17752501012426662099", "960060 61 17240485818801881486", "9709674 26 18192995056842042411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3234, 10, -1 }, { 1223, 10, -2 }, { 158, 10, -2 }, { 98, 10, -2 }, { 9, 10, -1 }, { 8, 10, -2 }, { 0, 10, 0 }, { -475, 10, -2 }, { 4, 10, -2 }, { -136, 10, -2 }, { 0, 10, 0 }, { 142, 10, -2 }, { -1, 10, -1 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 687711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1794, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 14, 23, 22, 35, 13, 2, 21, 41, 12, 5, 7, 31, 10, 38, 26, 6, 42, 18, 40, 9, 27, 11, 4, 29, 32, 3, 8, 37, 24, 39, 25, 30, 36, 20, 16, 19, 17, 15, 34, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 0.14", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.06", "30 0.15", "4 -0.14", "5 0.42", "6 0.09", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 1 acceptor", "6 4 7 8 11 12 13 rings", "6 6 9 10 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }