PC-Compounds ::= { { id { id cid 62344 }, 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 { n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 6, 7, 9, 17, 18, 10, 19, 20, 6, 8, 13, 7, 8, 14, 11, 12, 21, 11, 15, 12, 16, 22, 23, 15, 24, 16, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 1, 10, -3 }, { -48015, 10, -4 }, { 4804, 10, -3 }, { -12168, 10, -4 }, { 12126, 10, -4 }, { -11671, 10, -4 }, { 11672, 10, -4 }, { -31, 10, -4 }, { -36025, 10, -4 }, { 36026, 10, -4 }, { -23721, 10, -4 }, { 23742, 10, -4 }, { -24531, 10, -4 }, { 2447, 10, -3 }, { -36434, 10, -4 }, { 36395, 10, -4 }, { -60835, 10, -4 }, { -47673, 10, -4 }, { 59975, 10, -4 }, { 48647, 10, -4 }, { -47, 10, -4 }, { -23112, 10, -4 }, { 23357, 10, -4 }, { -24938, 10, -4 }, { 24849, 10, -4 }, { -45698, 10, -4 }, { 45741, 10, -4 }, { -62047, 10, -4 }, { -69167, 10, -4 }, { -62034, 10, -4 }, { -42685, 10, -4 }, { -42655, 10, -4 }, { -57759, 10, -4 }, { 67227, 10, -4 }, { 57686, 10, -4 }, { 64868, 10, -4 }, { 43271, 10, -4 }, { 44443, 10, -4 }, { 58999, 10, -4 } }, y { { 8454, 10, -4 }, { 9526, 10, -4 }, { 9388, 10, -4 }, { -12285, 10, -4 }, { -12319, 10, -4 }, { 1748, 10, -4 }, { 1715, 10, -4 }, { -19229, 10, -4 }, { 2105, 10, -4 }, { 2005, 10, -4 }, { 872, 10, -3 }, { 8653, 10, -4 }, { -18972, 10, -4 }, { -19041, 10, -4 }, { -11769, 10, -4 }, { -11871, 10, -4 }, { 2768, 10, -4 }, { 24001, 10, -4 }, { 3788, 10, -4 }, { 22616, 10, -4 }, { -30115, 10, -4 }, { 19572, 10, -4 }, { 1952, 10, -3 }, { -29836, 10, -4 }, { -29904, 10, -4 }, { -17416, 10, -4 }, { -1739, 10, -3 }, { -3137, 10, -4 }, { 9881, 10, -4 }, { -3722, 10, -4 }, { 28257, 10, -4 }, { 27432, 10, -4 }, { 28279, 10, -4 }, { 11638, 10, -4 }, { -1389, 10, -4 }, { -3208, 10, -4 }, { 23012, 10, -4 }, { 30093, 10, -4 }, { 25532, 10, -4 } }, z { { 306, 10, -4 }, { 463, 10, -4 }, { 231, 10, -4 }, { -423, 10, -4 }, { -481, 10, -4 }, { 88, 10, -4 }, { 33, 10, -4 }, { -706, 10, -4 }, { 161, 10, -4 }, { -14, 10, -4 }, { 371, 10, -4 }, { 258, 10, -4 }, { -637, 10, -4 }, { -755, 10, -4 }, { -345, 10, -4 }, { -521, 10, -4 }, { 249, 10, -4 }, { 1131, 10, -4 }, { 6255, 10, -4 }, { -5663, 10, -4 }, { -1104, 10, -4 }, { 763, 10, -4 }, { 786, 10, -4 }, { -1032, 10, -4 }, { -1178, 10, -4 }, { -525, 10, -4 }, { -864, 10, -4 }, { -8901, 10, -4 }, { 481, 10, -4 }, { 8995, 10, -4 }, { -7649, 10, -4 }, { 10248, 10, -4 }, { 1343, 10, -4 }, { 8683, 10, -4 }, { 1564, 10, -3 }, { -603, 10, -4 }, { -15205, 10, -4 }, { 1143, 10, -4 }, { -7763, 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 "0000F38800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 910949, 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 { 30507, 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 18114187466468827577", "10014705 185 18409166614979609589", "10411042 1 17474107596645596871", "11089746 13 17560792252018553704", "12107183 9 17762336912102696249", "12236239 1 18040713701433010408", "12390115 104 18270418151485352841", "12596602 18 17167864205147774785", "12788726 201 17488748865553249433", "13785724 45 17689431590664605434", "14528608 73 18342176691250540092", "14790565 3 18410298020671054996", "15048467 5 18411981364340781113", "15188451 53 15575291998992088339", "15196674 1 18411138034643270271", "15375358 24 18410295808731106106", "15536298 74 18342178847698961206", "1601671 61 18411136944143544252", "200 152 17847057783780054119", "20281389 69 18333729121860781792", "20645477 56 18408884044886614601", "20645477 70 18201722786611655694", "21150785 3 15769768083035892093", "21267235 1 18339651039869293470", "21304253 335 18334020479504311772", "21421861 104 17823686483131941562", "21452121 103 18410571743706290298", "23402539 116 18271800254696680742", "23402655 69 18272649038966019919", "23559900 14 18271243825158261894", "245318 6 17027422618881310196", "25147074 1 18339342128668077630", "2838139 119 18343575252792961332", "2916195 48 18058722632697317704", "293599 30 18413671309406915634", "296302 2 18413110558740727863", "300161 21 18341607114014783761", "3004659 81 18410577245854808446", "335352 9 18410575081280845534", "34797466 226 17489595592300962829", "34934 24 18412259536508889526", "350125 39 18339645658981627233", "3545911 37 18412546509016975544", "4073 2 18041003981446600002", "4214541 1 18411138047517330321", "4340502 62 17095243613711091507", "474 4 17967819383236005612", "495365 180 17274808178053758282", "5104073 3 18335141964279739387", "59755656 215 18341056220857625462", "633830 44 18409445860515450734", "77779 3 18410576184211902815", "9709674 26 18411706499393085822" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39665, 10, -2 }, { 1284, 10, -2 }, { 223, 10, -2 }, { 64, 10, -2 }, { 14, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { 678, 10, -2 }, { -66, 10, -2 }, { 11, 10, -2 }, { 16, 10, -2 }, { -2, 10, -1 }, { 3, 10, -2 }, { -32, 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 { 869383, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2163, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.62", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.37", "18 0.37", "19 0.37", "2 -0.84", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.84", "6 0.31", "7 0.31", "8 -0.15", "9 0.1" } }, { 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 { 2, 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 { "6", "1 1 acceptor", "1 2 cation", "1 3 cation", "6 1 4 5 6 7 8 rings", "6 4 6 9 11 13 15 rings", "6 5 7 10 12 14 16 rings" } } }, count { heavy-atom 20, 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 1 } } }