PC-Compounds ::= { { id { id cid 854265 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 9, 10, 9, 10, 15, 19, 21, 6, 7, 8, 9, 11, 10, 12, 13, 14, 16, 22, 17, 23, 16, 24, 17, 25, 18, 19, 26, 27, 20, 28, 29, 21, 30, 31 }, order { double, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 8209, 10, -4 }, { 8456, 10, -4 }, { 9529, 10, -4 }, { 44591, 10, -4 }, { -18689, 10, -4 }, { -1195, 10, -3 }, { -11816, 10, -4 }, { -32874, 10, -4 }, { 2836, 10, -4 }, { 297, 10, -3 }, { -19099, 10, -4 }, { -18834, 10, -4 }, { -39875, 10, -4 }, { -39742, 10, -4 }, { 24016, 10, -4 }, { -33017, 10, -4 }, { -32752, 10, -4 }, { 30956, 10, -4 }, { 31085, 10, -4 }, { 44858, 10, -4 }, { 51142, 10, -4 }, { -1401, 10, -3 }, { -13643, 10, -4 }, { -50754, 10, -4 }, { -50619, 10, -4 }, { -3853, 10, -3 }, { -38164, 10, -4 }, { 26204, 10, -4 }, { 26519, 10, -4 }, { 50602, 10, -4 }, { 61969, 10, -4 } }, y { { 2345, 10, -3 }, { -2322, 10, -3 }, { 124, 10, -4 }, { -11012, 10, -4 }, { -32, 10, -4 }, { 12217, 10, -4 }, { -12206, 10, -4 }, { -11, 10, -3 }, { 1255, 10, -3 }, { -12378, 10, -4 }, { 24274, 10, -4 }, { -2434, 10, -3 }, { 12041, 10, -4 }, { -12334, 10, -4 }, { 207, 10, -4 }, { 24156, 10, -4 }, { -24373, 10, -4 }, { 10995, 10, -4 }, { -10458, 10, -4 }, { 10793, 10, -4 }, { -344, 10, -4 }, { 33873, 10, -4 }, { -33884, 10, -4 }, { 12179, 10, -4 }, { -12591, 10, -4 }, { 33511, 10, -4 }, { -33789, 10, -4 }, { 19425, 10, -4 }, { -18956, 10, -4 }, { 19009, 10, -4 }, { -1011, 10, -4 } }, z { { -2841, 10, -4 }, { 2913, 10, -4 }, { 52, 10, -4 }, { -5301, 10, -4 }, { -1, 10, -4 }, { -365, 10, -4 }, { 385, 10, -4 }, { -25, 10, -4 }, { -929, 10, -4 }, { 999, 10, -4 }, { -585, 10, -4 }, { 58, 10, -3 }, { -259, 10, -4 }, { 184, 10, -4 }, { 85, 10, -4 }, { -499, 10, -4 }, { 447, 10, -4 }, { 5244, 10, -4 }, { -5025, 10, -4 }, { 5137, 10, -4 }, { -198, 10, -4 }, { -864, 10, -4 }, { 874, 10, -4 }, { -253, 10, -4 }, { 141, 10, -4 }, { -678, 10, -4 }, { 607, 10, -4 }, { 1013, 10, -3 }, { -9952, 10, -4 }, { 9263, 10, -4 }, { -473, 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 "000D08F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 827714, 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 { 35599, 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 { "10319926 262 18268690798102994210", "10411042 1 18049724323935857787", "10493431 412 18269000782825150009", "10498660 4 18408599240867222404", "10608611 8 18341891896390716440", "10616163 171 18410856559708803134", "10646746 165 18411699868316242022", "10967382 1 18265895748849603077", "1100329 8 18411423916800070601", "11132069 177 18408321081605225224", "11578080 2 13756706263997729888", "12011746 2 18410005512492638213", "12107183 9 17902502689209396402", "12173636 292 18337951165212739237", "12236239 1 17603303752768177056", "12390115 104 18128270995029763537", "12403259 226 18269832176212322737", "12403259 415 18059572529584537808", "13140716 1 18193565686418314353", "13544592 145 18199478666657963862", "138480 1 16609133812618795203", "14790565 3 17836373648736315985", "14866123 147 16905826090577603258", "15042514 8 18336552715709005243", "15196674 1 18411136939769104872", "15536298 74 18343019995415649640", "16087824 20 18411134724784545653", "16945 1 18409166615132551369", "17357779 13 18267004219605150743", "17804303 29 18412546539124217489", "1813 80 17458343074061979524", "19141452 34 18130230475179726135", "19591789 44 18265615372894228130", "200 152 17418371393753761959", "20510252 161 18342739628324392865", "20739085 24 17471884423126160049", "21033648 29 17703496770754409618", "21065198 57 18413388718266371624", "21236236 1 18412262847901911208", "21267235 1 18337399334856008179", "21279426 13 18196092144995631614", "22182313 1 18199485310682681663", "2334 1 17905047302607678593", "23366157 5 17824828841174477530", "23402539 116 18412255151389199310", "23419403 2 17273684554389899177", "23557571 272 18343029904026631518", "23559900 14 18342738465089849318", "23845131 108 17834694703745597681", "2748010 2 18121776398982066421", "335352 9 18338798905498726181", "34934 24 18335133142754158883", "350125 39 18338240461546584521", "4214541 1 18411700972022798688", "5104073 3 18413105057214429842", "59755656 215 18408881828857725855", "69090 78 18273492373143257278", "7097593 13 17537137173911802274", "9709674 26 18343305842611383518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 891, 10, -2 }, { 285, 10, -2 }, { 66, 10, -2 }, { 766, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { 3, 10, -2 }, { -247, 10, -2 }, { 0, 10, 0 }, { 16, 10, -2 }, { 0, 10, 0 }, { 45, 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 { 940521, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2106, 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 } } } } }, 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 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 -0.15", "21 0.16", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.24", "30 0.15", "31 0.15", "4 -0.62", "6 0.09", "7 0.09", "9 0.54" } }, { 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 { 12, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "6 3 5 6 7 9 10 rings", "6 4 15 18 19 20 21 rings", "6 5 6 8 11 13 16 rings", "6 5 7 8 12 14 17 rings" } } }, count { heavy-atom 21, 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 } } }