PC-Compounds ::= { { id { id cid 7126250 }, 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 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 26, 15, 7, 13, 15, 16, 15, 17, 17, 28, 29, 11, 12, 18, 13, 19, 14, 20, 21, 22, 23, 17, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 14, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 11, below 21, parity clockwise, 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 }, conformers { { x { { 13338, 10, -4 }, { 32005, 10, -4 }, { 6161, 10, -4 }, { 35202, 10, -4 }, { -16703, 10, -4 }, { -8424, 10, -4 }, { -10811, 10, -4 }, { -31987, 10, -4 }, { -47002, 10, -4 }, { 25832, 10, -4 }, { 11139, 10, -4 }, { 25196, 10, -4 }, { 5362, 10, -4 }, { 37196, 10, -4 }, { -19, 10, -1 }, { -23034, 10, -4 }, { -3447, 10, -3 }, { 31367, 10, -4 }, { 9005, 10, -4 }, { 23561, 10, -4 }, { 6556, 10, -4 }, { 46469, 10, -4 }, { 383, 10, -2 }, { 27695, 10, -4 }, { 5393, 10, -4 }, { 34599, 10, -4 }, { -25571, 10, -4 }, { -48509, 10, -4 }, { -55254, 10, -4 } }, y { { -6792, 10, -4 }, { 17188, 10, -4 }, { 7767, 10, -4 }, { -24156, 10, -4 }, { 19883, 10, -4 }, { 1455, 10, -4 }, { -10283, 10, -4 }, { 5157, 10, -4 }, { -10887, 10, -4 }, { 9239, 10, -4 }, { 12772, 10, -4 }, { -5424, 10, -4 }, { 506, 10, -3 }, { -10467, 10, -4 }, { 9337, 10, -4 }, { -13943, 10, -4 }, { -5906, 10, -4 }, { 10488, 10, -4 }, { 23483, 10, -4 }, { -11844, 10, -4 }, { 10872, 10, -4 }, { -9441, 10, -4 }, { -521, 10, -3 }, { 15473, 10, -4 }, { -1901, 10, -4 }, { -29044, 10, -4 }, { -23289, 10, -4 }, { -19628, 10, -4 }, { -5927, 10, -4 } }, z { { -5246, 10, -4 }, { -2931, 10, -4 }, { 20472, 10, -4 }, { -8111, 10, -4 }, { -13154, 10, -4 }, { -223, 10, -3 }, { 4382, 10, -4 }, { -5355, 10, -4 }, { 3185, 10, -4 }, { 7112, 10, -4 }, { 8105, 10, -4 }, { 2836, 10, -4 }, { -3706, 10, -4 }, { -4975, 10, -4 }, { -7197, 10, -4 }, { 5947, 10, -4 }, { 867, 10, -4 }, { 16464, 10, -4 }, { 7519, 10, -4 }, { 11582, 10, -4 }, { -12924, 10, -4 }, { 742, 10, -4 }, { -14505, 10, -4 }, { -11463, 10, -4 }, { 19862, 10, -4 }, { 273, 10, -4 }, { 11187, 10, -4 }, { 8111, 10, -4 }, { -8, 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 "006CBCEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 487479, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66031, 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 { "10608611 8 18335975424058260564", "10922523 26 18410285900436349964", "11543360 7 17822307751316544334", "11578080 2 15265055854644491513", "12032990 46 18410576162742185295", "12186901 62 17749388109976200111", "12932764 1 17560509707246865549", "13296908 3 18409445886226699278", "14252887 29 18188779477821534763", "15219456 202 18411695499949568556", "15375462 6 18335139834139334372", "15653759 3 18408601444132463821", "16752209 62 17386270044322890007", "16945 1 18118395151391932672", "17804303 29 18335704897100659583", "17834074 16 18410292510185627846", "17844478 74 18409445903733849845", "18186145 218 18335134237570159053", "19049666 15 18268699533132835832", "19784866 140 17631473253488414524", "200 152 17703780410705886271", "20201158 50 18342176631142389046", "20281475 54 18272370905711359279", "20510252 161 18334007303146183177", "20645477 70 18342455945581874911", "20671657 53 18269282274828307102", "20871999 31 18041284261862784804", "22094290 60 18040438754527040975", "22802520 49 18338229371513693484", "23402539 116 17896865733052592597", "23557571 272 18040992960022454556", "23559900 14 18335133164287050222", "2748010 2 18336813230538546620", "31174 14 18201431540689575089", "3286 77 17917988404142811835", "474 4 15911049924331358184", "6049 1 18409161082766710196", "7364860 26 18189904308050009804", "77492 1 15482383239884141733", "9709674 26 18334577979154945795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 706, 10, -2 }, { 187, 10, -2 }, { 111, 10, -2 }, { 232, 10, -2 }, { 22, 10, -2 }, { 3, 10, -1 }, { 278, 10, -2 }, { -64, 10, -2 }, { -96, 10, -2 }, { -36, 10, -2 }, { -14, 10, -2 }, { -31, 10, -2 }, { 124, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 632261, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1675, 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, 12, 10, 2, 6, 4, 9, 8, 7, 11, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.39", "17 0.5", "2 -0.68", "24 0.4", "25 0.4", "26 0.4", "27 0.06", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.3", "7 -0.51", "8 -0.66", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }