PC-Compounds ::= { { id { id cid 9555274 }, 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 }, element { br, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 4, 6, 8, 7, 8, 14, 8, 25, 26, 7, 9, 10, 11, 20, 12, 21, 12, 22, 23, 14, 15, 16, 24, 17, 27, 18, 28, 19, 29, 19, 30 }, order { single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 2, right 14, rtop 13, rbottom 24, parity same, 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 }, conformers { { x { { 67619, 10, -4 }, { -13776, 10, -4 }, { -33064, 10, -4 }, { -602, 10, -4 }, { -13107, 10, -4 }, { -23136, 10, -4 }, { -35092, 10, -4 }, { -20188, 10, -4 }, { -22201, 10, -4 }, { -46916, 10, -4 }, { -34065, 10, -4 }, { -46213, 10, -4 }, { 21894, 10, -4 }, { 7656, 10, -4 }, { 30344, 10, -4 }, { 27042, 10, -4 }, { 43979, 10, -4 }, { 40678, 10, -4 }, { 49147, 10, -4 }, { -12775, 10, -4 }, { -56404, 10, -4 }, { -33818, 10, -4 }, { -55268, 10, -4 }, { 3917, 10, -4 }, { -17565, 10, -4 }, { -31, 10, -2 }, { 26458, 10, -4 }, { 20687, 10, -4 }, { 50441, 10, -4 }, { 44546, 10, -4 } }, y { { -6663, 10, -4 }, { 6488, 10, -4 }, { 16828, 10, -4 }, { 4696, 10, -4 }, { 29963, 10, -4 }, { -3484, 10, -4 }, { 3226, 10, -4 }, { 18429, 10, -4 }, { -17372, 10, -4 }, { -4201, 10, -4 }, { -24606, 10, -4 }, { -18156, 10, -4 }, { 85, 10, -3 }, { 3169, 10, -4 }, { -408, 10, -4 }, { -125, 10, -4 }, { -2647, 10, -4 }, { -2363, 10, -4 }, { -3623, 10, -4 }, { -22383, 10, -4 }, { 714, 10, -4 }, { -35454, 10, -4 }, { -24051, 10, -4 }, { 3517, 10, -4 }, { 3899, 10, -3 }, { 30158, 10, -4 }, { 329, 10, -4 }, { 806, 10, -4 }, { -3608, 10, -4 }, { -3103, 10, -4 } }, z { { 3337, 10, -4 }, { 2578, 10, -4 }, { -13, 10, -2 }, { 494, 10, -3 }, { 1337, 10, -4 }, { 1568, 10, -4 }, { -852, 10, -4 }, { 792, 10, -4 }, { 2535, 10, -4 }, { -2426, 10, -4 }, { 94, 10, -3 }, { -1496, 10, -4 }, { -3057, 10, -4 }, { -5049, 10, -4 }, { -14071, 10, -4 }, { 986, 10, -3 }, { -12164, 10, -4 }, { 11769, 10, -4 }, { 757, 10, -4 }, { 4426, 10, -4 }, { -4323, 10, -4 }, { 1612, 10, -4 }, { -269, 10, -3 }, { -15445, 10, -4 }, { 58, 10, -4 }, { 3047, 10, -4 }, { -24194, 10, -4 }, { 18625, 10, -4 }, { -20851, 10, -4 }, { 219, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0091CD4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 543996, 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 { 35627, 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 18270380712962010842", "10595046 47 18334016095244502652", "10616163 171 18409732854509338091", "11046707 91 18408887360379658643", "11315181 36 18259704506200423028", "11370993 144 16845026618838544167", "11552529 35 14332545903963374261", "11796584 16 18198063569829913622", "12107183 9 17541370246892177928", "12236239 1 17821729429627528462", "12553582 1 18336549412610259227", "12616971 3 17603879883580896572", "13167823 11 18187082849791627122", "13288520 33 18410855468823701867", "13583140 156 17916855847126402710", "13862211 1 18338796831947984743", "14251740 79 16588594230826762339", "14386348 63 17775569740780752134", "14910302 57 18267314127312977014", "15880784 105 16702016530322492071", "15961568 22 18263921210946279628", "17349148 13 17748826315332097058", "17834072 33 18186804695140920076", "17844677 252 18342461448062611648", "17870717 6 18341061752221790175", "18927931 339 18413110567246370663", "19141452 34 17703230732434031487", "19489759 90 18409728443767277034", "200 152 16950279602901074660", "20374829 77 18340768230093844471", "21033648 29 16987985121035317304", "21054139 6 18040432218241509562", "21065201 7 18341895130727813698", "21079973 296 18272651268043353938", "21267235 1 18335143128711780571", "21426921 1 18409448046748684605", "21728266 224 18335411357719076578", "22646028 1 18040434399678142006", "2297311 6 18341901791763166916", "23402539 116 18407755928322927933", "23557571 272 18202002092819720648", "23559900 14 18338508746146050816", "26918003 58 17418095424988597410", "29717793 49 17894351064725473366", "3004659 81 18040711506393745670", "314173 85 18272941548130289427", "335352 9 18410007754929712453", "34797466 226 18059308651252629164", "4214541 1 18409729539010421672", "5104073 3 18342463685112728480", "559249 180 18187078417000346651", "573450 72 18260824869678039552", "602551 16 18412826897905355282", "67856867 119 18188494704537404860", "7471813 234 17603307059761555860", "7495541 125 18060136574838957064", "9709674 26 18271814466680608030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37703, 10, -2 }, { 1332, 10, -2 }, { 205, 10, -2 }, { 98, 10, -2 }, { 138, 10, -1 }, { 57, 10, -2 }, { -12, 10, -2 }, { -531, 10, -2 }, { 13, 10, -2 }, { -349, 10, -2 }, { 13, 10, -2 }, { 118, 10, -2 }, { -5, 10, -2 }, { -13, 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 { 816462, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 212, 10, 0 } } } } }, 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, 3, 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 { "30", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.09", "14 0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.11", "2 0.51", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.06", "25 0.4", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.65", "5 -0.88", "6 -0.15", "7 0.23", "8 0.27", "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 { 2, 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 1 hydrophobe", "1 4 acceptor", "1 5 donor", "4 2 3 5 8 cation", "5 2 3 6 7 8 rings", "6 13 15 16 17 18 19 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }