PC-Compounds ::= { { id { id cid 9861054 }, 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 }, element { s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 4, 5, 7, 15, 20, 14, 8, 11, 14, 9, 12, 9, 10, 21, 22, 23, 13, 24, 25, 12, 26, 27, 28, 29, 14, 30, 31, 16, 17, 18, 32, 19, 33, 20, 34, 20, 35 }, order { double, double, 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 21, 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 }, conformers { { x { { -11033, 10, -4 }, { -43459, 10, -4 }, { 43792, 10, -4 }, { -14416, 10, -4 }, { -11951, 10, -4 }, { 27752, 10, -4 }, { 4591, 10, -4 }, { 24918, 10, -4 }, { 9987, 10, -4 }, { 30889, 10, -4 }, { 2148, 10, -3 }, { 6584, 10, -4 }, { 42756, 10, -4 }, { 38402, 10, -4 }, { -20773, 10, -4 }, { -23347, 10, -4 }, { -25683, 10, -4 }, { -31044, 10, -4 }, { -33382, 10, -4 }, { -36063, 10, -4 }, { 30415, 10, -4 }, { 476, 10, -3 }, { 8501, 10, -4 }, { 23773, 10, -4 }, { 33847, 10, -4 }, { 23242, 10, -4 }, { 26501, 10, -4 }, { 2478, 10, -4 }, { 1641, 10, -4 }, { 44778, 10, -4 }, { 51741, 10, -4 }, { -19511, 10, -4 }, { -23709, 10, -4 }, { -33127, 10, -4 }, { -37289, 10, -4 } }, y { { 20533, 10, -4 }, { -28448, 10, -4 }, { -16307, 10, -4 }, { 28288, 10, -4 }, { 26264, 10, -4 }, { -1721, 10, -4 }, { 13803, 10, -4 }, { 4054, 10, -4 }, { 6419, 10, -4 }, { -6155, 10, -4 }, { 3775, 10, -4 }, { 6033, 10, -4 }, { -11808, 10, -4 }, { -10656, 10, -4 }, { 5814, 10, -4 }, { -814, 10, -4 }, { 114, 10, -3 }, { -12443, 10, -4 }, { -1049, 10, -3 }, { -17281, 10, -4 }, { 13543, 10, -4 }, { -3157, 10, -4 }, { 12182, 10, -4 }, { -14247, 10, -4 }, { -1758, 10, -4 }, { -2892, 10, -4 }, { 13287, 10, -4 }, { 1148, 10, -3 }, { -3708, 10, -4 }, { -2221, 10, -3 }, { -5729, 10, -4 }, { 2764, 10, -4 }, { 6259, 10, -4 }, { -1774, 10, -3 }, { -14264, 10, -4 } }, z { { 771, 10, -4 }, { -58, 10, -4 }, { -13461, 10, -4 }, { -10967, 10, -4 }, { 14025, 10, -4 }, { -4365, 10, -4 }, { -1297, 10, -4 }, { 8587, 10, -4 }, { 10573, 10, -4 }, { 1815, 10, -3 }, { -16243, 10, -4 }, { -13957, 10, -4 }, { 10371, 10, -4 }, { -4068, 10, -4 }, { 517, 10, -4 }, { 12406, 10, -4 }, { -11562, 10, -4 }, { 12209, 10, -4 }, { -11758, 10, -4 }, { 128, 10, -4 }, { 9114, 10, -4 }, { 11564, 10, -4 }, { 19756, 10, -4 }, { 20225, 10, -4 }, { 2772, 10, -3 }, { -24746, 10, -4 }, { -18363, 10, -4 }, { -22513, 10, -4 }, { -13188, 10, -4 }, { 13036, 10, -4 }, { 11827, 10, -4 }, { 21911, 10, -4 }, { -2093, 10, -3 }, { 21459, 10, -4 }, { -21162, 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 "009677BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 315671, 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 { 30551, 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 { "10618630 7 18412266159448284003", "11221954 11 11741633490343596427", "11370993 144 16772962393492515066", "11578080 2 17968922167566415828", "12173636 292 9439405731196207889", "12346177 29 18263636260654431836", "12363563 72 18412260679217869779", "12553582 1 18186527609019471003", "12633257 1 15626227943778522695", "12714826 92 18341896246971216568", "12824470 246 18260550052016675601", "12892183 10 16773797025723249562", "13544653 18 18271799163738245937", "13583140 156 15841263783529360386", "13693222 15 17561355175933106716", "13965767 371 11527407960138332794", "14289901 80 18131063797729713056", "14341114 328 13901627493218524839", "15209294 21 12175329259350391142", "15342168 16 10159436322630374499", "15534591 1 9799688203585310357", "15653759 3 17988077782088473864", "16752209 62 18188197715647729587", "1813 80 18338804523764478241", "18186145 218 12179839464199444088", "19862831 5 16370721509141192554", "200 152 16660361433883537962", "20291156 8 18335140933571840587", "20361792 2 18338237184380886813", "20671657 53 17749382697911361565", "21452121 199 18262234546416604764", "21634736 98 17749681774096470286", "21731516 1 18409737291400062729", "22646028 28 18335702766670332051", "23503958 8 18340488842402765402", "23557571 272 18270948060392815144", "23559900 14 18336248090484380024", "23598288 3 18044686155445976573", "25 1 12685359713336141117", "27216 239 10735871798840037119", "3027735 51 18266167341180905875", "4028521 119 11891327647373134031", "463206 1 18116142449799490619", "5161694 15 13407074773657928026", "7970288 3 18409171047017776355", "81228 2 18200883855372138353" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3806, 10, -1 }, { 821, 10, -2 }, { 245, 10, -2 }, { 169, 10, -2 }, { 314, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { -694, 10, -2 }, { -27, 10, -2 }, { -231, 10, -2 }, { 5, 10, -2 }, { 65, 10, -2 }, { 3, 10, -2 }, { -1, 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 { 801365, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2159, 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, 30, 7, 17, 32, 10, 15, 36, 37, 26, 11, 4, 16, 29, 28, 33, 20, 14, 22, 31, 21, 24, 3, 25, 38, 2, 27, 8, 5, 9, 12, 6, 13, 34, 18, 35, 19, 23 } } } } }, 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 1.45", "11 0.3", "12 0.36", "13 0.06", "14 0.57", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.19", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.65", "5 -0.65", "6 -0.66", "7 -0.85", "8 0.3", "9 0.36" } }, { 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 { 32, 10, -1 } }, { 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 6 8 10 13 14 rings", "6 15 16 17 18 19 20 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 20, 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 } } }