PC-Compounds ::= { { id { id cid 1876676 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 11, 16, 17, 22, 25, 6, 8, 11, 11, 17, 7, 27, 28, 9, 29, 30, 10, 31, 32, 10, 12, 13, 14, 33, 15, 34, 15, 35, 36, 17, 18, 19, 37, 20, 21, 23, 38, 24, 39, 23, 24, 40, 41, 26, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 1, lbottom 17, right 18, rtop 19, rbottom 37, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -14, 10, -2 }, { -1599, 10, -4 }, { -61922, 10, -4 }, { 25097, 10, -4 }, { 13914, 10, -4 }, { 36296, 10, -4 }, { 49234, 10, -4 }, { 2543, 10, -3 }, { 50703, 10, -4 }, { 39345, 10, -4 }, { 14221, 10, -4 }, { 63406, 10, -4 }, { 40965, 10, -4 }, { 6487, 10, -3 }, { 53661, 10, -4 }, { -9006, 10, -4 }, { 1175, 10, -4 }, { -22095, 10, -4 }, { -32574, 10, -4 }, { -38651, 10, -4 }, { -36112, 10, -4 }, { -5225, 10, -3 }, { -48564, 10, -4 }, { -46024, 10, -4 }, { -60965, 10, -4 }, { -67154, 10, -4 }, { 35093, 10, -4 }, { 36691, 10, -4 }, { 49323, 10, -4 }, { 57707, 10, -4 }, { 21385, 10, -4 }, { 19376, 10, -4 }, { 72233, 10, -4 }, { 323, 10, -2 }, { 74753, 10, -4 }, { 548, 10, -2 }, { -25903, 10, -4 }, { -35869, 10, -4 }, { -31377, 10, -4 }, { -53379, 10, -4 }, { -48788, 10, -4 }, { -50533, 10, -4 }, { -66335, 10, -4 }, { -66689, 10, -4 }, { -77624, 10, -4 }, { -61974, 10, -4 } }, y { { -5841, 10, -4 }, { -42308, 10, -4 }, { 16551, 10, -4 }, { -6435, 10, -4 }, { -26251, 10, -4 }, { -12103, 10, -4 }, { -9481, 10, -4 }, { 8032, 10, -4 }, { 5091, 10, -4 }, { 13306, 10, -4 }, { -1382, 10, -3 }, { 10387, 10, -4 }, { 26793, 10, -4 }, { 23799, 10, -4 }, { 32003, 10, -4 }, { -20354, 10, -4 }, { -30955, 10, -4 }, { -22141, 10, -4 }, { -11955, 10, -4 }, { -10854, 10, -4 }, { -3715, 10, -4 }, { 7159, 10, -4 }, { -1225, 10, -4 }, { 5915, 10, -4 }, { 28483, 10, -4 }, { 39919, 10, -4 }, { -2289, 10, -3 }, { -7498, 10, -4 }, { -15284, 10, -4 }, { -12781, 10, -4 }, { 13146, 10, -4 }, { 10691, 10, -4 }, { 4079, 10, -4 }, { 33308, 10, -4 }, { 27841, 10, -4 }, { 42453, 10, -4 }, { -3181, 10, -3 }, { -17331, 10, -4 }, { -4639, 10, -4 }, { -299, 10, -4 }, { 12049, 10, -4 }, { 31181, 10, -4 }, { 2707, 10, -3 }, { 49231, 10, -4 }, { 37753, 10, -4 }, { 41366, 10, -4 } }, z { { 2831, 10, -4 }, { -7985, 10, -4 }, { 3642, 10, -4 }, { 5203, 10, -4 }, { -175, 10, -3 }, { 12648, 10, -4 }, { 5008, 10, -4 }, { 2982, 10, -4 }, { 1494, 10, -4 }, { 323, 10, -4 }, { 1967, 10, -4 }, { -1156, 10, -4 }, { -318, 10, -3 }, { -4677, 10, -4 }, { -5664, 10, -4 }, { -22, 10, -2 }, { -4365, 10, -4 }, { -3993, 10, -4 }, { -198, 10, -3 }, { 10412, 10, -4 }, { -1253, 10, -3 }, { 1788, 10, -4 }, { 12309, 10, -4 }, { -10631, 10, -4 }, { -4124, 10, -4 }, { 3626, 10, -4 }, { 14187, 10, -4 }, { 22602, 10, -4 }, { -4301, 10, -4 }, { 11129, 10, -4 }, { 11802, 10, -4 }, { -5774, 10, -4 }, { -471, 10, -4 }, { -4012, 10, -4 }, { -6664, 10, -4 }, { -8394, 10, -4 }, { -7212, 10, -4 }, { 18681, 10, -4 }, { -22269, 10, -4 }, { 22006, 10, -4 }, { -19155, 10, -4 }, { -6193, 10, -4 }, { -13568, 10, -4 }, { -2092, 10, -4 }, { 5992, 10, -4 }, { 13164, 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 "001CA2C400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 784329, 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 { 35545, 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 { "100830 2 17898021371577712292", "10883706 163 18116431441248667357", "10917259 69 18410296939537198076", "11070050 100 16226313907398008016", "11273773 38 18411698768610202041", "11963148 33 10518894144620585468", "12107183 9 18336533946665563898", "12390115 104 18341340001556956239", "12422481 6 17530684294918595757", "12788726 201 17918284138226706456", "13167372 99 18407758153691143008", "13690498 29 17340970366953911390", "13782708 43 11743830353314662493", "13785724 45 18048872997399710442", "13944108 23 18125440808838965129", "14211702 104 8862672321310327024", "14294032 229 18130227164203234551", "14347329 18 18339916108213073000", "14790565 3 18338517546686689604", "14848178 5 9943537292704019214", "15064981 113 16988571160733220772", "15183329 4 18341331193095483700", "15510800 12 11671481418892300573", "15519825 34 16154288225146502593", "155225 6 18410578357951255373", "19053607 189 18268416942066717129", "19302320 297 18263647268772058969", "20691028 202 18410570712476704961", "20715895 44 18340204094280855306", "21033648 29 18341040921514243272", "21033650 10 15123246411319933427", "22122407 14 18335144150697654761", "23559900 14 18060426828908876942", "23569914 152 17843426011586153460", "270888 7 18411135810351072017", "2748736 6 18411972547121283473", "2838139 119 18341047509851500596", "392239 28 15647053810805267165", "393628 194 18338797785457676589", "4058900 60 18410581647600383347", "4144715 1 18187940502836448603", "50009960 94 11599182950430793124", "5104073 3 17821723948769438995", "5718773 13 9295277336312551841", "57724786 102 18335694992843024755", "6034566 193 18342740724142602167", "6327066 14 18410289208035902221", "636775 72 17979632665700542232", "7495541 125 11963657968240887646", "7808743 9 18339077215137670098", "7970288 3 8934999265732379109" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51722, 10, -2 }, { 184, 10, -1 }, { 451, 10, -2 }, { 99, 10, -2 }, { 346, 10, -2 }, { 87, 10, -2 }, { -5, 10, -2 }, { 2221, 10, -2 }, { -57, 10, -2 }, { 218, 10, -2 }, { 84, 10, -2 }, { 6, 10, -1 }, { -16, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1113305, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 21, 6, 12, 15, 16, 14, 9, 24, 11, 5, 4, 23, 19, 13, 22, 10, 20, 18, 8, 17, 3, 1, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.24", "10 -0.14", "11 0.64", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.12", "17 0.77", "18 -0.18", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.79", "40 0.15", "41 0.15", "5 -0.66", "6 0.37", "7 0.14", "8 0.51", "9 -0.14" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "5 1 5 11 16 17 rings", "6 19 20 21 22 23 24 rings", "6 4 6 7 8 9 10 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 26, 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 1 } } }