PC-Compounds ::= { { id { id cid 44567006 }, 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 }, element { o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20 }, aid2 { 6, 10, 8, 17, 7, 30, 13, 19, 19, 7, 11, 12, 8, 21, 9, 22, 10, 13, 14, 23, 24, 25, 26, 27, 28, 15, 16, 29, 16, 18, 31, 32, 33, 34, 20, 35, 20, 36 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 6, bottom 8, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 9, below 22, 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, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 22792, 10, -4 }, { 3443, 10, -4 }, { 24791, 10, -4 }, { -19727, 10, -4 }, { -40057, 10, -4 }, { 30023, 10, -4 }, { 23799, 10, -4 }, { 9093, 10, -4 }, { 1842, 10, -4 }, { 9111, 10, -4 }, { 30573, 10, -4 }, { 44353, 10, -4 }, { -12182, 10, -4 }, { 252, 10, -3 }, { -18867, 10, -4 }, { -11411, 10, -4 }, { 7259, 10, -4 }, { -33404, 10, -4 }, { -3363, 10, -3 }, { -40322, 10, -4 }, { 29568, 10, -4 }, { 8343, 10, -4 }, { 20598, 10, -4 }, { 36134, 10, -4 }, { 3542, 10, -3 }, { 50708, 10, -4 }, { 4448, 10, -3 }, { 48909, 10, -4 }, { 8231, 10, -4 }, { 2041, 10, -3 }, { -16294, 10, -4 }, { 17879, 10, -4 }, { 4782, 10, -4 }, { 1607, 10, -4 }, { -38536, 10, -4 }, { -51166, 10, -4 } }, y { { -14357, 10, -4 }, { 22188, 10, -4 }, { 9926, 10, -4 }, { 9295, 10, -4 }, { 19716, 10, -4 }, { -2687, 10, -4 }, { 10186, 10, -4 }, { 11496, 10, -4 }, { -1607, 10, -4 }, { -13542, 10, -4 }, { -2657, 10, -4 }, { -4501, 10, -4 }, { -2531, 10, -4 }, { -2576, 10, -3 }, { -14663, 10, -4 }, { -26326, 10, -4 }, { 34821, 10, -4 }, { -14843, 10, -4 }, { 9404, 10, -4 }, { -3559, 10, -4 }, { 18878, 10, -4 }, { 13794, 10, -4 }, { -2578, 10, -4 }, { 5988, 10, -4 }, { -11765, 10, -4 }, { 4031, 10, -4 }, { -5785, 10, -4 }, { -13579, 10, -4 }, { -34948, 10, -4 }, { 1891, 10, -4 }, { -35938, 10, -4 }, { 3682, 10, -3 }, { 35626, 10, -4 }, { 42503, 10, -4 }, { -24289, 10, -4 }, { -3652, 10, -4 } }, z { { 459, 10, -4 }, { 5315, 10, -4 }, { 16092, 10, -4 }, { -2218, 10, -4 }, { -3891, 10, -4 }, { -3902, 10, -4 }, { 1794, 10, -4 }, { -2234, 10, -4 }, { -326, 10, -4 }, { 875, 10, -4 }, { -19271, 10, -4 }, { 1393, 10, -4 }, { -292, 10, -4 }, { 2732, 10, -4 }, { 143, 10, -3 }, { 3047, 10, -4 }, { 71, 10, -4 }, { 1459, 10, -4 }, { -2269, 10, -4 }, { -264, 10, -4 }, { -1526, 10, -4 }, { -1295, 10, -3 }, { -23775, 10, -4 }, { -23043, 10, -4 }, { -2298, 10, -3 }, { -1199, 10, -4 }, { 12274, 10, -4 }, { -2738, 10, -4 }, { 3829, 10, -4 }, { 19355, 10, -4 }, { 4435, 10, -4 }, { 1693, 10, -4 }, { -1056, 10, -3 }, { 543, 10, -3 }, { 2901, 10, -4 }, { -25, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A809DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760025, 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 { 45734, 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 18339078319102137449", "10646746 165 18410572889998256586", "10759866 29 17894921698243440254", "10922523 26 18129666425292294143", "10967382 1 18265894649148090747", "11578080 2 13757224052607612066", "12236239 1 17675926491556542238", "12403259 226 18266456688747981835", "12403260 363 18338505465144243479", "13132413 78 18411699872268532517", "13134695 92 17132120147517796216", "13140716 1 18119246164870871595", "14115302 16 18260840276095119038", "14223421 5 17833552670986171793", "14289901 80 14490468729180958303", "14648413 74 18050570939029518992", "14790565 3 18266756687460613584", "15196674 1 18409729547452689186", "15375358 24 18272649069500198302", "16945 1 18265050425849722395", "17804303 29 18335989778049700415", "18186145 218 18201445778653763363", "19591789 44 18409450258683365243", "20233049 118 18334013891340646038", "20510252 161 18269557298648003945", "20600515 1 18410847772706946984", "20905425 154 18053385396681054702", "21069387 34 15267075726171457782", "21267235 1 18409739464548292243", "21421861 104 17610623011894076275", "21501502 16 17979354488376785191", "21524375 3 18260546714864691859", "2334 1 18409446960253606683", "23366157 5 17753606042834172452", "23402539 116 18343012277496809446", "23493267 7 17531540827071332330", "23558518 356 17973158719021784451", "23559900 14 18341899572314991158", "238 59 17684324475185417861", "25 1 18335981957072581495", "2748010 2 18412826914557411470", "3084891 72 18339079272579972658", "335352 9 18337952268660469239", "34934 24 18339917117424781535", "350125 39 18336554927437775441", "5104073 3 18410293639888439755", "53812653 166 18411697668908150522", "589210 1 17906455776538694469", "5939293 188 18411975888357926368", "69090 78 18131066090931461079", "7364860 26 18053387879235539372", "74978 22 18266181818961357003", "7832392 63 18412821391472256847", "81228 2 18056218902913195096", "9709674 26 18124032587883524343" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 671, 10, -2 }, { 299, 10, -2 }, { 94, 10, -2 }, { 149, 10, -2 }, { 125, 10, -2 }, { 18, 10, -2 }, { 26, 10, -2 }, { 73, 10, -2 }, { 63, 10, -2 }, { -34, 10, -2 }, { -84, 10, -2 }, { 5, 10, -2 }, { 55, 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 { 833438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2071, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, 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 { "23", "1 -0.36", "10 0.08", "13 0.08", "14 -0.15", "15 0.03", "16 -0.15", "17 0.28", "18 -0.18", "19 0.71", "2 -0.56", "20 -0.14", "29 0.15", "3 -0.68", "30 0.4", "31 0.15", "35 0.15", "36 0.15", "4 -0.23", "5 -0.57", "6 0.28", "7 0.28", "8 0.42", "9 -0.14" } }, { 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 { 18, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "3 6 11 12 hydrophobe", "6 1 6 7 8 9 10 rings", "6 4 13 15 18 19 20 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }