PC-Compounds ::= { { id { id cid 646306 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 26, 31, 33, 32, 34, 10, 14, 24, 6, 11, 22, 8, 8, 22, 26, 28, 60, 12, 13, 35, 15, 16, 36, 17, 37, 38, 18, 39, 40, 22, 23, 41, 20, 42, 43, 21, 44, 45, 19, 46, 47, 19, 48, 49, 50, 51, 21, 52, 53, 54, 55, 25, 26, 56, 57, 58, 27, 59, 28, 29, 30, 31, 61, 32, 62, 32, 63, 64, 65, 66, 67, 68 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 22, bottom 23, below 41, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 1582, 10, -4 }, { -57322, 10, -4 }, { -65901, 10, -4 }, { 18943, 10, -4 }, { 21768, 10, -4 }, { 2851, 10, -3 }, { 25385, 10, -4 }, { 30699, 10, -4 }, { -20203, 10, -4 }, { 33019, 10, -4 }, { 1754, 10, -3 }, { 39581, 10, -4 }, { 34203, 10, -4 }, { 12869, 10, -4 }, { 29269, 10, -4 }, { 7866, 10, -4 }, { 54124, 10, -4 }, { 48751, 10, -4 }, { 55361, 10, -4 }, { 23938, 10, -4 }, { 1511, 10, -3 }, { 20156, 10, -4 }, { -1911, 10, -4 }, { 11634, 10, -4 }, { -10881, 10, -4 }, { -6545, 10, -4 }, { -25242, 10, -4 }, { -29648, 10, -4 }, { -34635, 10, -4 }, { -43288, 10, -4 }, { -48284, 10, -4 }, { -52599, 10, -4 }, { -61613, 10, -4 }, { -72235, 10, -4 }, { 38701, 10, -4 }, { 12236, 10, -4 }, { 34796, 10, -4 }, { 39194, 10, -4 }, { 28744, 10, -4 }, { 30716, 10, -4 }, { 13928, 10, -4 }, { 32504, 10, -4 }, { 37997, 10, -4 }, { 4868, 10, -4 }, { -1282, 10, -4 }, { 58374, 10, -4 }, { 60017, 10, -4 }, { 54341, 10, -4 }, { 4924, 10, -3 }, { 50697, 10, -4 }, { 6594, 10, -3 }, { 31955, 10, -4 }, { 1796, 10, -3 }, { 8177, 10, -4 }, { 21289, 10, -4 }, { 1802, 10, -4 }, { 9782, 10, -4 }, { 15986, 10, -4 }, { -7722, 10, -4 }, { -23648, 10, -4 }, { -31391, 10, -4 }, { -46681, 10, -4 }, { -53132, 10, -4 }, { -68832, 10, -4 }, { -66494, 10, -4 }, { -67738, 10, -4 }, { -828, 10, -2 }, { -71513, 10, -4 } }, y { { 12355, 10, -4 }, { -2126, 10, -4 }, { 5804, 10, -4 }, { 17945, 10, -4 }, { -17944, 10, -4 }, { -23868, 10, -4 }, { -2277, 10, -4 }, { -14236, 10, -4 }, { 10233, 10, -4 }, { 17382, 10, -4 }, { -25491, 10, -4 }, { 31058, 10, -4 }, { 1296, 10, -3 }, { 4584, 10, -4 }, { -31613, 10, -4 }, { -37109, 10, -4 }, { 31064, 10, -4 }, { 12992, 10, -4 }, { 26558, 10, -4 }, { -44924, 10, -4 }, { -49727, 10, -4 }, { -5126, 10, -4 }, { 5322, 10, -4 }, { 27435, 10, -4 }, { 2331, 10, -4 }, { 96, 10, -2 }, { 3141, 10, -4 }, { 712, 10, -3 }, { 4, 10, -3 }, { 8023, 10, -4 }, { 932, 10, -4 }, { 4913, 10, -4 }, { 8541, 10, -4 }, { -5892, 10, -4 }, { 10385, 10, -4 }, { -1866, 10, -3 }, { 39169, 10, -4 }, { 33775, 10, -4 }, { 19516, 10, -4 }, { 2744, 10, -4 }, { 107, 10, -3 }, { -25119, 10, -4 }, { -33353, 10, -4 }, { -37749, 10, -4 }, { -3583, 10, -3 }, { 41103, 10, -4 }, { 24385, 10, -4 }, { 5261, 10, -4 }, { 10401, 10, -4 }, { 34027, 10, -4 }, { 26019, 10, -4 }, { -51989, 10, -4 }, { -43395, 10, -4 }, { -5759, 10, -3 }, { -53652, 10, -4 }, { 29551, 10, -4 }, { 24, 10, -1 }, { 37422, 10, -4 }, { -781, 10, -4 }, { 131, 10, -2 }, { -3085, 10, -4 }, { 11131, 10, -4 }, { 12711, 10, -4 }, { 4544, 10, -4 }, { 1638, 10, -3 }, { -8802, 10, -4 }, { -3618, 10, -4 }, { -14137, 10, -4 } }, z { { 25974, 10, -4 }, { -20226, 10, -4 }, { 4971, 10, -4 }, { 2289, 10, -4 }, { 7273, 10, -4 }, { 17228, 10, -4 }, { 21824, 10, -4 }, { 26096, 10, -4 }, { 19142, 10, -4 }, { -1605, 10, -4 }, { -4496, 10, -4 }, { 584, 10, -4 }, { -16232, 10, -4 }, { 1272, 10, -4 }, { -1234, 10, -3 }, { -1485, 10, -4 }, { -4097, 10, -4 }, { -20897, 10, -4 }, { -18625, 10, -4 }, { -1743, 10, -3 }, { -604, 10, -3 }, { 10465, 10, -4 }, { 3546, 10, -4 }, { -6048, 10, -4 }, { -598, 10, -3 }, { 17158, 10, -4 }, { -3428, 10, -4 }, { 9223, 10, -4 }, { -13307, 10, -4 }, { 12067, 10, -4 }, { -10495, 10, -4 }, { 2163, 10, -4 }, { -28662, 10, -4 }, { 10116, 10, -4 }, { 4628, 10, -4 }, { -11164, 10, -4 }, { -4953, 10, -4 }, { 11205, 10, -4 }, { -23094, 10, -4 }, { -17944, 10, -4 }, { -8995, 10, -4 }, { -2054, 10, -3 }, { -5935, 10, -4 }, { 9025, 10, -4 }, { -7408, 10, -4 }, { -2972, 10, -4 }, { 2308, 10, -4 }, { -15477, 10, -4 }, { -31536, 10, -4 }, { -25168, 10, -4 }, { -21429, 10, -4 }, { -19757, 10, -4 }, { -26493, 10, -4 }, { -9157, 10, -4 }, { 2124, 10, -4 }, { -166, 10, -3 }, { -16287, 10, -4 }, { -6563, 10, -4 }, { -15889, 10, -4 }, { 28262, 10, -4 }, { -23208, 10, -4 }, { 21916, 10, -4 }, { -34184, 10, -4 }, { -35836, 10, -4 }, { -22785, 10, -4 }, { 19662, 10, -4 }, { 11775, 10, -4 }, { 2952, 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 "0009DCA200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1042066, 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 { 55855, 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 { "10369192 42 17024034937466355916", "10483366 6 18341068341440191846", "10721379 63 18266748986952380516", "10764073 3 14852424633352164472", "10940486 97 17337326173107154400", "11069576 57 18129933482127278015", "11135926 11 18412543232268191365", "11181472 205 18341337674824392161", "11421498 54 18201729431052695856", "11991303 11 17971767811602253910", "12160290 23 17398704636127919456", "12597179 24 18187655755046782507", "12788726 201 17131286662212109609", "13150687 139 18338248150001976308", "13911987 19 18120118275260699852", "14747281 78 17242173440370109805", "14863182 85 18130773539360714106", "15392192 104 18337120064215626187", "15537594 2 17775287166883114383", "15664445 248 18118682115384509146", "17818456 19 17342659960006580169", "1813 80 18122628240973020522", "19319366 153 18201719561022618647", "20771845 140 18201716241724918658", "20775530 9 17841145550612208287", "21033648 29 17534906587511719420", "21304303 94 18201733855185326846", "21344244 246 18268447754504736558", "21716022 299 17914638067870183846", "23516275 137 16555977162559610751", "23559900 14 18196653991189969451", "24893989 43 16238918558037153412", "27425 322 18126009505653963748", "34797466 226 17894624843463511837", "38695281 34 18338243768655298908", "404807 78 17902785598874767959", "4093350 32 18334018263960582389", "4144715 1 18188784855970565081", "44802255 64 17026880487276891692", "46194498 28 18261110716905142423", "504843 32 17972326371972497666", "5104073 3 14779812829730623065", "5223283 242 17539954093243424677", "70251023 43 18193006919699735510" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65221, 10, -2 }, { 1385, 10, -2 }, { 478, 10, -2 }, { 24, 10, -1 }, { 2176, 10, -2 }, { 724, 10, -2 }, { 1, 10, -1 }, { -816, 10, -2 }, { -584, 10, -2 }, { -937, 10, -2 }, { -18, 10, -1 }, { 44, 10, -2 }, { -12, 10, -2 }, { -97, 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 { 1403054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3612, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 19, 16, 24, 8, 14, 12, 18, 22, 25, 29, 13, 28, 7, 17, 9, 1, 15, 30, 26, 10, 20, 31, 27, 23, 21, 11, 5, 3, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.27", "11 0.26", "14 0.59", "2 -0.36", "22 0.01", "23 -0.12", "24 0.27", "25 -0.18", "26 0.62", "27 0.03", "28 0.12", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.08", "33 0.28", "34 0.28", "4 -0.81", "5 0.31", "59 0.15", "6 -0.42", "60 0.37", "61 0.15", "62 0.15", "7 -0.34", "9 -0.55" } }, { 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 { 92, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 9 donor", "3 5 7 22 cation", "5 11 15 16 20 21 rings", "5 5 6 7 8 22 rings", "6 10 12 13 17 18 19 rings", "6 27 28 29 30 31 32 rings", "6 9 23 25 26 27 28 rings" } } }, count { heavy-atom 34, 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 } } }