PC-Compounds ::= { { id { id cid 11530818 }, 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 }, element { o, o, o, o, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 10, 14, 19, 42, 27, 28, 24, 7, 11, 31, 7, 8, 10, 12, 9, 13, 11, 15, 29, 30, 16, 14, 17, 20, 21, 18, 19, 32, 22, 33, 23, 34, 24, 35, 22, 25, 36, 26, 37, 38, 24, 39, 27, 40, 27, 41, 43, 44, 45 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 43, 44, 45 }, conformers { { x { { 18867, 10, -4 }, { -33782, 10, -4 }, { -51948, 10, -4 }, { 65836, 10, -4 }, { 15774, 10, -4 }, { 5289, 10, -4 }, { 17614, 10, -4 }, { -7156, 10, -4 }, { -8384, 10, -4 }, { 8047, 10, -4 }, { 3247, 10, -4 }, { 29728, 10, -4 }, { -18964, 10, -4 }, { 30555, 10, -4 }, { -20813, 10, -4 }, { 2302, 10, -4 }, { 42316, 10, -4 }, { 42316, 10, -4 }, { -21642, 10, -4 }, { -24323, 10, -4 }, { -24553, 10, -4 }, { -10102, 10, -4 }, { 54205, 10, -4 }, { 55033, 10, -4 }, { -35438, 10, -4 }, { -35668, 10, -4 }, { -41111, 10, -4 }, { -57246, 10, -4 }, { -468, 10, -4 }, { 10339, 10, -4 }, { 23884, 10, -4 }, { -30035, 10, -4 }, { 1126, 10, -3 }, { 42246, 10, -4 }, { 42941, 10, -4 }, { -20007, 10, -4 }, { -20402, 10, -4 }, { -10619, 10, -4 }, { 63479, 10, -4 }, { -39632, 10, -4 }, { -39569, 10, -4 }, { -32508, 10, -4 }, { -50009, 10, -4 }, { -61004, 10, -4 }, { -6582, 10, -3 } }, y { { -2208, 10, -3 }, { 43926, 10, -4 }, { -31219, 10, -4 }, { -19897, 10, -4 }, { 19192, 10, -4 }, { -2777, 10, -4 }, { 5486, 10, -4 }, { 2679, 10, -4 }, { 17543, 10, -4 }, { -17494, 10, -4 }, { 25401, 10, -4 }, { -656, 10, -4 }, { -6258, 10, -4 }, { -15165, 10, -4 }, { 2395, 10, -3 }, { 39388, 10, -4 }, { 681, 10, -3 }, { -21562, 10, -4 }, { 37884, 10, -4 }, { -9677, 10, -4 }, { -11118, 10, -4 }, { 45598, 10, -4 }, { 652, 10, -4 }, { -14101, 10, -4 }, { -18082, 10, -4 }, { -19525, 10, -4 }, { -23006, 10, -4 }, { -3589, 10, -3 }, { -2385, 10, -3 }, { -19402, 10, -4 }, { 25221, 10, -4 }, { 18226, 10, -4 }, { 45518, 10, -4 }, { 17607, 10, -4 }, { -32238, 10, -4 }, { -5908, 10, -4 }, { -8478, 10, -4 }, { 56448, 10, -4 }, { 6227, 10, -4 }, { -20761, 10, -4 }, { -22989, 10, -4 }, { 53568, 10, -4 }, { -42104, 10, -4 }, { -27632, 10, -4 }, { -42281, 10, -4 } }, z { { 4354, 10, -4 }, { 308, 10, -3 }, { -3198, 10, -4 }, { 645, 10, -4 }, { -178, 10, -3 }, { -1527, 10, -4 }, { -1135, 10, -4 }, { -737, 10, -4 }, { 144, 10, -4 }, { -372, 10, -3 }, { -678, 10, -4 }, { -237, 10, -4 }, { -1389, 10, -4 }, { 1883, 10, -4 }, { 1429, 10, -4 }, { -334, 10, -4 }, { -835, 10, -4 }, { 2395, 10, -4 }, { 1839, 10, -4 }, { -13746, 10, -4 }, { 10369, 10, -4 }, { 931, 10, -4 }, { -515, 10, -4 }, { 757, 10, -4 }, { -14355, 10, -4 }, { 9761, 10, -4 }, { -2601, 10, -4 }, { 9199, 10, -4 }, { -116, 10, -3 }, { -14295, 10, -4 }, { -1965, 10, -4 }, { 2082, 10, -4 }, { -993, 10, -4 }, { -1767, 10, -4 }, { 4186, 10, -4 }, { -22983, 10, -4 }, { 20064, 10, -4 }, { 1212, 10, -4 }, { -1147, 10, -4 }, { -24014, 10, -4 }, { 1927, 10, -3 }, { 3184, 10, -4 }, { 14581, 10, -4 }, { 15336, 10, -4 }, { 6846, 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 "00AFF24200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1102281, 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 { 55903, 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 { "10050765 1 18338798885131996426", "10411042 1 18410575132071652243", "10616163 171 18267864987107422142", "1100329 8 18410293575949862649", "11045515 52 18261948639333955053", "11101153 10 18336551607792377588", "11578080 2 17488437776634634121", "11991303 11 18044101142129355981", "12107183 9 18269570463377296883", "12166972 35 17822010951791286478", "12236239 1 17702672206017499223", "12342043 65 17317053760484106723", "12516196 113 18337952410442408090", "12553582 1 18268983348914449054", "12788726 201 18264476296475900331", "13140716 1 18413110545845796344", "13540713 5 18260843570546460452", "13690498 29 18271258123146511174", "138480 1 15672949070402039869", "13911987 19 17467089860971055548", "13955234 65 17691691503739025769", "14114211 80 16387627948635429589", "14866123 147 18338797785018618481", "14955137 171 18266464397803315255", "15042514 8 18339365158403849657", "15927050 60 17906171750568330963", "16087824 20 18267020554268740605", "16992752 21 18338248128205503254", "1813 80 18128834090631719271", "19301679 30 18410862018808051859", "19427546 20 18336268934139807996", "20028762 73 17333636186488711893", "20101258 96 18411704283189454521", "21041028 32 18411138082241020373", "21049683 271 17971761231105662629", "21133410 171 17471514067748676715", "21267235 1 18411423929948735998", "21478907 32 18410855486146236193", "21641784 216 18114477724859666892", "21703447 108 18339908399416605264", "22033318 11 17910433703421100611", "23227448 37 18195808458190008052", "23558518 356 18189061902033802202", "23559900 14 18121212345507582043", "2747138 104 18338237171854947818", "283562 15 18334574629444257146", "3421961 26 18195245752838368681", "376196 1 16742835581412981921", "4015057 19 18048591818727984195", "4409770 3 18263923246791731461", "46194498 28 17242726739215649127", "463206 1 18191585465487098858", "5104073 3 18338789006648875930", "513202 73 18342182111684637558", "5171179 24 17987781012786457472", "5309563 4 18338516447122872979", "6004065 56 18122334954952498107", "6058803 2 18043818585543039788", "613672 6 18194657453761567747", "6700243 42 17843434884365977932", "70251023 43 18336546135149032619", "77188 2 18338517568225316861", "7970288 3 18338516442886350194", "9709674 26 18054508007022490374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54777, 10, -2 }, { 1122, 10, -2 }, { 573, 10, -2 }, { 88, 10, -2 }, { 753, 10, -2 }, { 714, 10, -2 }, { -11, 10, -2 }, { -14, 10, 0 }, { 88, 10, -2 }, { -649, 10, -2 }, { 69, 10, -2 }, { -87, 10, -2 }, { -43, 10, -2 }, { -12, 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 { 1236879, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 286, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.36", "10 0.42", "11 0.1", "13 0.03", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.08", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.54", "25 -0.15", "26 -0.15", "27 0.08", "28 0.28", "3 -0.36", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.45", "5 -0.6", "6 -0.14", "7 0.1", "8 -0.06", "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 { 26, 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 1 6 7 10 12 14 rings", "6 12 14 17 18 23 24 rings", "6 13 20 21 25 26 27 rings", "6 5 6 7 8 9 11 rings", "6 9 11 15 16 19 22 rings" } } }, count { heavy-atom 28, 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 11 } } }