PC-Compounds ::= { { id { id cid 441694 }, 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 }, element { o, o, o, o, o, o, o, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 8, 11, 12, 31, 19, 23, 20, 24, 18, 25, 14, 32, 22, 33, 10, 12, 11, 13, 14, 15, 16, 17, 13, 26, 21, 20, 27, 19, 28, 18, 29, 21, 22, 22, 30, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 7862, 10, -4 }, { -5497, 10, -4 }, { -42183, 10, -4 }, { -41698, 10, -4 }, { 52866, 10, -4 }, { 45627, 10, -4 }, { -55606, 10, -4 }, { -379, 10, -4 }, { 26599, 10, -4 }, { -14927, 10, -4 }, { 21685, 10, -4 }, { 3882, 10, -4 }, { 17068, 10, -4 }, { 40403, 10, -4 }, { -2156, 10, -3 }, { -21803, 10, -4 }, { 30501, 10, -4 }, { 44258, 10, -4 }, { -35496, 10, -4 }, { -35253, 10, -4 }, { 49202, 10, -4 }, { -42221, 10, -4 }, { -47793, 10, -4 }, { -42348, 10, -4 }, { 66813, 10, -4 }, { 20526, 10, -4 }, { -16144, 10, -4 }, { -16573, 10, -4 }, { 26583, 10, -4 }, { 59794, 10, -4 }, { -1441, 10, -3 }, { 39328, 10, -4 }, { -58643, 10, -4 }, { -55139, 10, -4 }, { -39926, 10, -4 }, { -52841, 10, -4 }, { -47339, 10, -4 }, { -32297, 10, -4 }, { -48131, 10, -4 }, { 69866, 10, -4 }, { 69701, 10, -4 }, { 72173, 10, -4 } }, y { { -5174, 10, -4 }, { 24141, 10, -4 }, { 8966, 10, -4 }, { -16668, 10, -4 }, { -19056, 10, -4 }, { 20157, 10, -4 }, { -6159, 10, -4 }, { 3172, 10, -4 }, { 7902, 10, -4 }, { 725, 10, -4 }, { -2979, 10, -4 }, { 15313, 10, -4 }, { 17234, 10, -4 }, { 9675, 10, -4 }, { -6887, 10, -4 }, { 6051, 10, -4 }, { -12029, 10, -4 }, { -10232, 10, -4 }, { 3732, 10, -4 }, { -9204, 10, -4 }, { 602, 10, -4 }, { -3894, 10, -4 }, { 21977, 10, -4 }, { -3074, 10, -3 }, { -16623, 10, -4 }, { 26083, 10, -4 }, { -11032, 10, -4 }, { 11985, 10, -4 }, { -20457, 10, -4 }, { 252, 10, -3 }, { 21065, 10, -4 }, { 23243, 10, -4 }, { -11236, 10, -4 }, { 22024, 10, -4 }, { 29318, 10, -4 }, { 2472, 10, -3 }, { -32955, 10, -4 }, { -35074, 10, -4 }, { -3523, 10, -3 }, { -7165, 10, -4 }, { -17237, 10, -4 }, { -24602, 10, -4 } }, z { { 3806, 10, -4 }, { -14384, 10, -4 }, { 22292, 10, -4 }, { -18164, 10, -4 }, { 12651, 10, -4 }, { -13293, 10, -4 }, { 336, 10, -3 }, { -1889, 10, -4 }, { -4985, 10, -4 }, { -516, 10, -4 }, { 2303, 10, -4 }, { -9547, 10, -4 }, { -10886, 10, -4 }, { -6306, 10, -4 }, { -10072, 10, -4 }, { 1033, 10, -3 }, { 8224, 10, -4 }, { 6881, 10, -4 }, { 11637, 10, -4 }, { -8764, 10, -4 }, { -38, 10, -3 }, { 2091, 10, -4 }, { 20665, 10, -4 }, { -15936, 10, -4 }, { 10882, 10, -4 }, { -16088, 10, -4 }, { -18538, 10, -4 }, { 17789, 10, -4 }, { 1385, 10, -3 }, { -1766, 10, -4 }, { -12141, 10, -4 }, { -19986, 10, -4 }, { -436, 10, -3 }, { 12552, 10, -4 }, { 18655, 10, -4 }, { 29969, 10, -4 }, { -6449, 10, -4 }, { -15986, 10, -4 }, { -24058, 10, -4 }, { 15485, 10, -4 }, { 334, 10, -4 }, { 16127, 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 "0006BD5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1091935, 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 { 45702, 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 { "10 15 15338825491893926506", "10319926 262 17131839733471789118", "10622 236 18195504099116718775", "10912923 1 18341897424034718836", "11545043 162 16415211086843326742", "11578080 2 18126255706254344729", "12107183 9 17841162047449314539", "12236239 1 18412267259350295385", "12403259 118 16343695547679940064", "12403259 415 15936412242932012498", "12422481 6 18196379125713993342", "12523318 42 17418367021751841863", "12596602 18 17774996900034684978", "12616971 3 18408046195361326986", "12633257 1 18060422387031393576", "12760667 363 17968093075953405242", "13009979 54 18270963556903415343", "13544653 18 17821450149083876140", "13673619 4 15141265225366706977", "13760787 5 18186240641022155540", "14178342 30 17988931063315134079", "14294032 229 17702965647553799609", "14386348 63 16515406295938170889", "14739800 52 17559102393057812424", "14849402 71 18058156397706300008", "15188451 53 17846202402082733255", "15238133 3 17775292616906729752", "15250474 111 18343576369469082542", "15788980 27 18259700099120820406", "15806764 133 15502380066606772693", "16988056 13 10820783667407886575", "17349148 13 18340206383525142063", "17357779 13 17240755198797363117", "17844677 252 17749111067057754732", "1813 80 18188784863594583612", "18222031 100 18188473727995881906", "19489759 90 17131830950342614545", "200 152 18186795881134773084", "20028762 73 18410844470146699766", "20511986 3 18340477911658158801", "20554085 129 16987436400756908145", "20645477 70 17603580855056847258", "21033648 29 16588296237331685133", "21065201 7 17203061736831402021", "21267235 1 18113621149683091002", "23175994 123 17022906761300529997", "23402539 116 18187079520822532202", "23522609 53 18265923331399480532", "23557571 272 16558208063241605217", "23559900 14 14490475334798383633", "2838139 119 8574421067876451050", "312425 54 17988352673181520354", "314194 84 18114176411608330874", "34797466 226 16630255808729729680", "4015057 19 17749953378779658720", "46194498 28 15285934635457715622", "5104073 3 17988643055228819395", "573450 72 18131353016078660643", "602551 16 17131551751287452398", "7064713 232 18059853943914929678", "9849439 229 16625207710798116801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4734, 10, -1 }, { 1393, 10, -2 }, { 239, 10, -2 }, { 173, 10, -2 }, { 714, 10, -2 }, { 51, 10, -2 }, { -23, 10, -2 }, { 512, 10, -2 }, { -459, 10, -2 }, { -155, 10, -2 }, { 66, 10, -2 }, { -115, 10, -2 }, { -36, 10, -2 }, { -459, 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 { 1035476, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2565, 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 "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 { "33", "1 -0.87", "10 0.09", "11 0.92", "12 0.09", "13 -0.18", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.53", "20 0.08", "21 -0.15", "22 0.08", "23 0.28", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.45", "32 0.45", "33 0.45", "4 -0.36", "5 -0.36", "6 -0.53", "7 -0.53", "8 0.85", "9 0.03" } }, { 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 { 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 { "9", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 1 8 9 11 12 13 rings", "6 10 15 16 19 20 22 rings", "6 9 11 14 17 18 21 rings" } } }, count { heavy-atom 25, 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 57 } } }