PC-Compound ::= { id { id cid 6614358 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18 }, aid2 { 15, 31, 16, 32, 19, 20, 6, 11, 27, 12, 28, 9, 11, 13, 10, 12, 14, 15, 21, 16, 22, 23, 24, 17, 25, 18, 26, 19, 20, 19, 29, 20, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 13, right 11, rtop 5, rbottom 23, parity same, type planar }, planar { left 8, ltop 10, lbottom 14, right 12, rtop 6, 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, 31, 32 }, conformers { { x { { 53737, 10, -4 }, { -54923, 10, -4 }, { 69496, 10, -4 }, { -69481, 10, -4 }, { 6552, 10, -4 }, { -6762, 10, -4 }, { 29254, 10, -4 }, { -28978, 10, -4 }, { 35014, 10, -4 }, { -35439, 10, -4 }, { 15972, 10, -4 }, { -15686, 10, -4 }, { 37969, 10, -4 }, { -37088, 10, -4 }, { 48243, 10, -4 }, { -48767, 10, -4 }, { 51227, 10, -4 }, { -50427, 10, -4 }, { 57355, 10, -4 }, { -57266, 10, -4 }, { 28635, 10, -4 }, { -29498, 10, -4 }, { 11669, 10, -4 }, { -10945, 10, -4 }, { 33626, 10, -4 }, { -3223, 10, -3 }, { 9475, 10, -4 }, { -9828, 10, -4 }, { 57804, 10, -4 }, { -56557, 10, -4 }, { 46556, 10, -4 }, { -48081, 10, -4 } }, y { { -19605, 10, -4 }, { 18899, 10, -4 }, { -32, 10, -3 }, { -1315, 10, -4 }, { -337, 10, -4 }, { 22, 10, -2 }, { 5612, 10, -4 }, { -4979, 10, -4 }, { -6232, 10, -4 }, { 6562, 10, -4 }, { 7601, 10, -4 }, { -6212, 10, -4 }, { 15279, 10, -4 }, { -15159, 10, -4 }, { -8402, 10, -4 }, { 7986, 10, -4 }, { 13449, 10, -4 }, { -14076, 10, -4 }, { 1415, 10, -4 }, { -2366, 10, -4 }, { -13529, 10, -4 }, { 14225, 10, -4 }, { 16444, 10, -4 }, { -14869, 10, -4 }, { 24103, 10, -4 }, { -23757, 10, -4 }, { -8742, 10, -4 }, { 10564, 10, -4 }, { 20598, 10, -4 }, { -21612, 10, -4 }, { -24934, 10, -4 }, { 24646, 10, -4 } }, z { { 10328, 10, -4 }, { 10087, 10, -4 }, { -2433, 10, -4 }, { -2661, 10, -4 }, { 4306, 10, -4 }, { 4491, 10, -4 }, { -1525, 10, -4 }, { -1422, 10, -4 }, { 4655, 10, -4 }, { 4638, 10, -4 }, { -1253, 10, -4 }, { -1042, 10, -4 }, { -8001, 10, -4 }, { -7898, 10, -4 }, { 4485, 10, -4 }, { 4358, 10, -4 }, { -8369, 10, -4 }, { -8374, 10, -4 }, { -2121, 10, -4 }, { -2249, 10, -4 }, { 9512, 10, -4 }, { 9492, 10, -4 }, { -589, 10, -3 }, { -5621, 10, -4 }, { -12599, 10, -4 }, { -12409, 10, -4 }, { 9146, 10, -4 }, { 9292, 10, -4 }, { -13175, 10, -4 }, { -1318, 10, -3 }, { 14154, 10, -4 }, { 13929, 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 "0064ED5600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 474471, 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 { 42212, 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 { "10299344 5 18410012139057593334", "10595046 47 18338517550770634469", "10912923 1 18411419526778400449", "11315181 36 18273216426264197281", "11524674 6 15985104145960605799", "11719270 70 17561366154091406526", "11796584 16 18202286931077623118", "12091667 2 18343586256904998251", "12107183 9 17762338015735243953", "12166972 35 18342176708589340521", "12236239 1 18410856546765469920", "12516196 113 18342173380084261152", "12730499 353 16153426134567144490", "12916748 109 14923937947242365846", "13073987 5 18410855507467773873", "13167372 99 18335985268181383640", "13167823 11 18411416241176229510", "13533116 47 18261671494143312114", "13668630 136 18201443592747674614", "1420 363 15430035456899503861", "14251752 14 18272089387647669601", "14251764 18 18411138034616500253", "14848160 23 15482954960028789438", "14933364 13 17676486146879631717", "15183329 4 18410011030908337317", "15250474 111 18340755031185376462", "15419008 47 15841551855718159208", "17834072 33 18411699910859772068", "17844677 252 16732699441461149237", "17857418 61 18412541020165036678", "19489759 90 17489871540261015523", "20281389 69 18410855460582368737", "20645477 70 18113896040464569402", "21033648 29 16370990958299379653", "21267235 1 18271809073224738907", "220451 1 18409451392601710430", "221357 26 17821722832494770604", "2303208 19 15719397213251919385", "23081809 10 18410575101848229345", "23198884 109 18334576867422567219", "23402539 116 18272368676623352133", "23522609 53 18265077806303807444", "23536379 177 18410575084668373265", "23559900 14 17845362422754774713", "29717793 49 18343309171775157132", "300161 21 18411134766431302560", "3004659 81 18413392034170904886", "3014965 18 17749381529959961778", "34797466 226 16773802544851261096", "4073 2 17895480348844973394", "4214541 1 18272370884479115809", "542803 24 18334295378906924305", "559249 180 18272367555821575599", "59755656 215 17489315161502322622", "59755656 520 17821727260896359019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37815, 10, -2 }, { 1971, 10, -2 }, { 154, 10, -2 }, { 89, 10, -2 }, { 19, 10, -2 }, { 4, 10, -2 }, { -2, 10, -2 }, { 38, 10, -2 }, { -78, 10, -2 }, { -5, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 }, { -232, 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 { 807234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2077, 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, 19, 22, 24, 34, 2, 41, 35, 3, 6, 33, 11, 23, 42, 28, 5, 4, 25, 36, 44, 39, 43, 26, 37, 40, 10, 13, 30, 9, 16, 14, 21, 20, 15, 29, 32, 31, 18, 12, 38, 27, 17, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.53", "10 -0.15", "11 -0.05", "12 -0.05", "13 -0.15", "14 -0.15", "15 0.09", "16 0.09", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.53", "20 0.54", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.45", "4 -0.57", "5 -0.5", "6 -0.5", "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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 119 } }