PC-Compounds ::= { { id { id cid 779998 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20 }, aid2 { 8, 17, 11, 17, 4, 11, 17, 9, 10, 11, 12, 13, 16, 8, 14, 15, 21, 22, 12, 23, 13, 24, 25, 26, 18, 27, 19, 28, 29, 30, 31, 20, 32, 20, 33, 34 }, order { single, single, single, single, single, double, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, 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, 31, 32, 33, 34 }, conformers { { x { { -1963, 10, -3 }, { 5609, 10, -4 }, { 17857, 10, -4 }, { 4516, 10, -4 }, { 29038, 10, -4 }, { 5049, 10, -3 }, { -36818, 10, -4 }, { -22273, 10, -4 }, { 26677, 10, -4 }, { 42124, 10, -4 }, { 17951, 10, -4 }, { 37403, 10, -4 }, { 52851, 10, -4 }, { -43584, 10, -4 }, { -43595, 10, -4 }, { 61953, 10, -4 }, { -2263, 10, -4 }, { -57167, 10, -4 }, { -57177, 10, -4 }, { -63963, 10, -4 }, { -17422, 10, -4 }, { -17414, 10, -4 }, { 16625, 10, -4 }, { 44197, 10, -4 }, { 35439, 10, -4 }, { 63001, 10, -4 }, { -38408, 10, -4 }, { -38428, 10, -4 }, { 70663, 10, -4 }, { 59394, 10, -4 }, { 64763, 10, -4 }, { -62452, 10, -4 }, { -62472, 10, -4 }, { -7454, 10, -3 } }, y { { -16847, 10, -4 }, { -6529, 10, -4 }, { -25249, 10, -4 }, { -28873, 10, -4 }, { -2951, 10, -4 }, { 14885, 10, -4 }, { 4494, 10, -4 }, { 1099, 10, -4 }, { 10796, 10, -4 }, { -7781, 10, -4 }, { -12179, 10, -4 }, { 19713, 10, -4 }, { 1136, 10, -4 }, { 6083, 10, -4 }, { 6072, 10, -4 }, { 24426, 10, -4 }, { -17633, 10, -4 }, { 9256, 10, -4 }, { 9246, 10, -4 }, { 10838, 10, -4 }, { 5502, 10, -4 }, { 5515, 10, -4 }, { 14934, 10, -4 }, { -18455, 10, -4 }, { 30403, 10, -4 }, { -2747, 10, -4 }, { 4871, 10, -4 }, { 4851, 10, -4 }, { 20143, 10, -4 }, { 33672, 10, -4 }, { 2692, 10, -3 }, { 10493, 10, -4 }, { 10476, 10, -4 }, { 13307, 10, -4 } }, z { { 4, 10, -4 }, { -7, 10, -4 }, { 5, 10, -4 }, { 3, 10, -4 }, { -7, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { -7, 10, -4 }, { -16, 10, -4 }, { 7, 10, -4 }, { -3, 10, -4 }, { -11, 10, -4 }, { 13, 10, -4 }, { 12079, 10, -4 }, { -12081, 10, -4 }, { 5, 10, -4 }, { -3, 10, -4 }, { 12084, 10, -4 }, { -12075, 10, -4 }, { 8, 10, -4 }, { -8803, 10, -4 }, { 8777, 10, -4 }, { -22, 10, -4 }, { 21, 10, -4 }, { 0, 10, 0 }, { 43, 10, -4 }, { 21558, 10, -4 }, { -21564, 10, -4 }, { -5072, 10, -4 }, { -528, 10, -3 }, { 10284, 10, -4 }, { 21492, 10, -4 }, { -21478, 10, -4 }, { 11, 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 "000BE6DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 395018, 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 { "10 15 17894352206485166960", "10411042 1 17762338016543501570", "11796584 16 13110957604858268965", "12236239 1 17846778473540583797", "12390115 104 18340218495322360670", "12403259 118 17677056870222744231", "12523318 42 16733278927787610289", "12730499 353 18335709308016560163", "13103583 49 13334739011936938471", "13402501 40 18259982665220256053", "13631057 29 18199178672336823439", "13955234 65 18190180083447253034", "14123256 34 9079124379419633896", "14257110 125 18411983584854437541", "14528608 73 18272928323952410773", "14774955 27 18410572877340162599", "14848178 96 18342171215146457032", "14931854 50 17988647380224586257", "15183329 4 14692578693219276401", "15188451 53 14779556733561748801", "15196674 1 18410574032791925158", "15475509 35 16009581362212374010", "15519825 34 15937261164920050073", "16079462 125 17603860054175677653", "17834072 32 18411138077798463662", "17870717 6 13901904506293569837", "20281389 69 18187362133928737356", "20567600 254 18040147410084885419", "21033648 144 18335695048972810911", "21033648 29 18267861864745436664", "21033650 10 15267077916826818563", "21236236 1 18339079406161997119", "21315764 119 15410626843555763285", "21401589 2 18261115213873259555", "21421861 104 17822834439472742690", "23198884 109 16845576413634127005", "23402655 69 18130786793639890726", "23845131 108 18187364341848688747", "270888 7 18410854408320447980", "2748736 6 18341042012631576200", "2767999 5 18342450448018227344", "2838139 119 18410849945427239661", "2916195 48 18113336393208701025", "293599 30 18410013273445722780", "335352 9 18411702076589133846", "3472631 163 18272372005112003268", "4325135 7 18413386562752101463", "474 4 18411981343092830507", "5104073 3 18188765167265155850", "5283384 27 18040423396336232453", "543368 44 18202844357987762769", "59682541 35 18188783850826392203", "59682541 52 17203059486764372628", "6327066 14 18337950194455243172", "77188 2 17617094707693393962", "7970288 3 8935005853943556216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39961, 10, -2 }, { 167, 10, -1 }, { 252, 10, -2 }, { 91, 10, -2 }, { 616, 10, -2 }, { 108, 10, -2 }, { 0, 10, 0 }, { -1305, 10, -2 }, { 0, 10, 0 }, { -266, 10, -2 }, { 0, 10, 0 }, { 152, 10, -2 }, { -24, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 853249, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2235, 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, 23, 30, 3, 8, 32, 20, 2, 39, 24, 19, 27, 34, 22, 29, 35, 17, 31, 26, 11, 21, 28, 38, 36, 15, 4, 7, 25, 37, 16, 18, 5, 10, 9, 6, 33, 14, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.29", "10 -0.15", "11 0.43", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.14", "17 0.53", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.34", "32 0.15", "33 0.15", "34 0.15", "4 -0.34", "5 0.05", "6 -0.14", "7 -0.14", "8 0.37", "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", "5 2 3 4 11 17 rings", "6 5 6 9 10 12 13 rings", "6 7 14 15 18 19 20 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 } } }