PC-Compounds ::= { { id { id cid 6440728 }, 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 }, element { cl, cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20 }, aid2 { 16, 21, 8, 33, 5, 12, 15, 18, 15, 18, 8, 9, 10, 11, 12, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 13, 14, 32, 16, 17, 34, 19, 20, 35, 36, 21, 37, 21, 38 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 12, bottom 7, below 22, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 4, lbottom 8, right 13, rtop 32, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { 15491, 10, -4 }, { 58004, 10, -4 }, { -17515, 10, -4 }, { -24369, 10, -4 }, { -34645, 10, -4 }, { -40787, 10, -4 }, { -7936, 10, -4 }, { -7961, 10, -4 }, { 5585, 10, -4 }, { -19068, 10, -4 }, { -9733, 10, -4 }, { -10754, 10, -4 }, { -16, 10, -3 }, { 14206, 10, -4 }, { -27699, 10, -4 }, { 22005, 10, -4 }, { 19743, 10, -4 }, { -44569, 10, -4 }, { 35589, 10, -4 }, { 33326, 10, -4 }, { 41249, 10, -4 }, { 1654, 10, -4 }, { 5817, 10, -4 }, { 7272, 10, -4 }, { 1403, 10, -3 }, { -19013, 10, -4 }, { -1778, 10, -3 }, { -28997, 10, -4 }, { -2524, 10, -4 }, { -8971, 10, -4 }, { -19727, 10, -4 }, { -165, 10, -3 }, { -16907, 10, -4 }, { -21116, 10, -4 }, { 14223, 10, -4 }, { -54883, 10, -4 }, { 4179, 10, -3 }, { 37647, 10, -4 } }, y { { 24318, 10, -4 }, { -2166, 10, -4 }, { -9644, 10, -4 }, { 7846, 10, -4 }, { 1231, 10, -4 }, { 19755, 10, -4 }, { -22274, 10, -4 }, { -878, 10, -3 }, { -29477, 10, -4 }, { -31713, 10, -4 }, { -20018, 10, -4 }, { 3958, 10, -4 }, { 10762, 10, -4 }, { 7832, 10, -4 }, { 18728, 10, -4 }, { 13473, 10, -4 }, { -851, 10, -4 }, { 8907, 10, -4 }, { 10381, 10, -4 }, { -3942, 10, -4 }, { 1673, 10, -4 }, { -7702, 10, -4 }, { -39062, 10, -4 }, { -31585, 10, -4 }, { -23583, 10, -4 }, { -41102, 10, -4 }, { -34369, 10, -4 }, { -27271, 10, -4 }, { -13433, 10, -4 }, { -29575, 10, -4 }, { -16126, 10, -4 }, { 19782, 10, -4 }, { -1422, 10, -4 }, { 25711, 10, -4 }, { -4686, 10, -4 }, { 6517, 10, -4 }, { 14744, 10, -4 }, { -10587, 10, -4 } }, z { { -18191, 10, -4 }, { 1347, 10, -4 }, { -19258, 10, -4 }, { 1591, 10, -4 }, { -3332, 10, -4 }, { 8602, 10, -4 }, { -538, 10, -4 }, { -8568, 10, -4 }, { -2616, 10, -4 }, { -5474, 10, -4 }, { 146, 10, -2 }, { -26, 10, -3 }, { 4803, 10, -4 }, { 3602, 10, -4 }, { 8613, 10, -4 }, { -64, 10, -2 }, { 12925, 10, -4 }, { 1219, 10, -4 }, { -7101, 10, -4 }, { 12223, 10, -4 }, { 221, 10, -3 }, { -13719, 10, -4 }, { 2699, 10, -4 }, { -1324, 10, -3 }, { 938, 10, -4 }, { 193, 10, -4 }, { -16028, 10, -4 }, { -4193, 10, -4 }, { 19188, 10, -4 }, { 19946, 10, -4 }, { 16858, 10, -4 }, { 10682, 10, -4 }, { -24421, 10, -4 }, { 13584, 10, -4 }, { 21392, 10, -4 }, { -905, 10, -4 }, { -14903, 10, -4 }, { 19662, 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 "0062471800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 757218, 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 { 38319, 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 { "10382601 240 18046914783604593106", "11315181 36 16774080687803229736", "11578080 2 17701256077657950664", "12173636 292 18267303312226453413", "12236239 1 18407760322407190256", "12422481 6 17833809604968581978", "12553582 1 17968079912237365008", "12592029 89 18338807714809024659", "12633257 1 17385723560730841281", "12788726 201 18051986006368512391", "13140716 1 18262518208006234520", "13538477 17 18336826514756322393", "13583140 156 17240202149218084979", "14115302 16 18413111684238567232", "14178342 30 18191570055671065624", "15295992 7 18131073791654478697", "15309172 13 18334294236699071569", "15849732 13 18261114049916074836", "16752209 62 18269549614582700599", "16945 1 18270942588356079153", "19141452 34 18410291402838088670", "20600515 1 18131639988841318696", "20645476 183 18334583481234638925", "20681677 155 18411417319877373464", "20691752 17 18045234746953838767", "20739085 24 17975427818905897656", "21033648 29 18269254816734015632", "21524375 3 18409449168003700137", "23184049 59 18187365393977836972", "23402539 116 17988636372318196060", "23419403 2 17265313830713281975", "23558518 356 18045785847219084426", "23559900 14 18131629007221151552", "23566358 27 17315654047093513620", "23598288 3 18193287505217640062", "23598291 2 18042688480298913844", "23728640 28 18271806864683465286", "2748010 2 17470706833239774450", "352729 6 18339935912549704943", "404807 14 14900900739152445838", "465052 167 17822021899678442761", "474 4 18336550404721070881", "53777708 50 18046353191182817852", "59755656 215 18271243803508975653", "6138700 20 18053110523538881686", "6992083 37 18260545653822815980", "7164475 11 18049443935273837806", "7226269 152 17846779572931237200", "7364860 26 17912083842107777251", "7495541 125 10807061887084143821", "74978 22 18337951323989515092", "7832392 63 18188212112800365124", "81228 2 17904189679163938161", "81539 233 18265331708006215089", "8272917 22 18191027794559479441", "90525 40 18335991968271972810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4151, 10, -1 }, { 822, 10, -2 }, { 3, 10, 0 }, { 137, 10, -2 }, { 489, 10, -2 }, { 188, 10, -2 }, { 23, 10, -2 }, { -286, 10, -2 }, { -115, 10, -2 }, { -196, 10, -2 }, { 62, 10, -2 }, { 5, 10, -2 }, { -12, 10, -2 }, { -143, 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 { 859192, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2419, 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, 7, 6, 4, 8, 3, 5, 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 { "24", "1 -0.18", "12 -0.17", "13 -0.18", "14 0.03", "15 0.04", "16 0.18", "17 -0.15", "18 0.37", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "3 -0.68", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.6", "5 -0.71", "6 -0.57", "8 0.42" } }, { 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 { "7", "1 3 acceptor", "1 3 donor", "3 4 6 15 cation", "3 5 6 18 cation", "4 7 9 10 11 hydrophobe", "5 4 5 6 15 18 rings", "6 14 16 17 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }