PC-Compounds ::= { { id { id cid 1832 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 12, 16, 8, 9, 22, 7, 14, 15, 5, 6, 9, 7, 17, 18, 8, 10, 19, 20, 11, 21, 12, 23, 13, 24, 13, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 28263, 10, -4 }, { 9941, 10, -4 }, { -39439, 10, -4 }, { -5396, 10, -4 }, { -18262, 10, -4 }, { 6934, 10, -4 }, { -2698, 10, -3 }, { 1639, 10, -3 }, { -3229, 10, -4 }, { 10971, 10, -4 }, { 29734, 10, -4 }, { 24286, 10, -4 }, { 33507, 10, -4 }, { -47851, 10, -4 }, { -37232, 10, -4 }, { 1836, 10, -3 }, { -15958, 10, -4 }, { -2392, 10, -3 }, { -21279, 10, -4 }, { -28952, 10, -4 }, { -986, 10, -3 }, { 14305, 10, -4 }, { 3396, 10, -4 }, { 36919, 10, -4 }, { 43819, 10, -4 }, { -49881, 10, -4 }, { -43134, 10, -4 }, { -57571, 10, -4 }, { -46748, 10, -4 }, { -30513, 10, -4 }, { -33305, 10, -4 }, { 23249, 10, -4 }, { 14543, 10, -4 }, { 1034, 10, -3 } }, y { { 24254, 10, -4 }, { -27418, 10, -4 }, { 3973, 10, -4 }, { -12117, 10, -4 }, { -5799, 10, -4 }, { -5443, 10, -4 }, { -2057, 10, -4 }, { -15269, 10, -4 }, { -25614, 10, -4 }, { 8057, 10, -4 }, { -12258, 10, -4 }, { 11218, 10, -4 }, { 1201, 10, -4 }, { 6942, 10, -4 }, { 163, 10, -2 }, { 3403, 10, -3 }, { 3014, 10, -4 }, { -12567, 10, -4 }, { 4545, 10, -4 }, { -11229, 10, -4 }, { -34104, 10, -4 }, { -36368, 10, -4 }, { 15433, 10, -4 }, { -2005, 10, -3 }, { 3818, 10, -4 }, { -2209, 10, -4 }, { 1421, 10, -3 }, { 10897, 10, -4 }, { 21471, 10, -4 }, { 23271, 10, -4 }, { 1418, 10, -3 }, { 43819, 10, -4 }, { 32804, 10, -4 }, { 34168, 10, -4 } }, z { { -927, 10, -4 }, { -537, 10, -4 }, { -34, 10, -3 }, { 43, 10, -2 }, { 785, 10, -3 }, { 1871, 10, -4 }, { -4251, 10, -4 }, { -114, 10, -3 }, { 2741, 10, -4 }, { 1944, 10, -4 }, { -4091, 10, -4 }, { -988, 10, -4 }, { -3957, 10, -4 }, { -12037, 10, -4 }, { 7377, 10, -4 }, { 2185, 10, -4 }, { 13938, 10, -4 }, { 14397, 10, -4 }, { -10938, 10, -4 }, { -9963, 10, -4 }, { 366, 10, -3 }, { -2269, 10, -4 }, { 4296, 10, -4 }, { -6403, 10, -4 }, { -6214, 10, -4 }, { -17711, 10, -4 }, { -18749, 10, -4 }, { -8886, 10, -4 }, { 9106, 10, -4 }, { 224, 10, -3 }, { 17366, 10, -4 }, { 1778, 10, -4 }, { 12378, 10, -4 }, { -5276, 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 "0000072800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 392308, 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 { 30537, 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 { "10608611 8 18265057005660199859", "10967382 1 18338521846017401322", "11471102 20 18337670819437880734", "116883 192 17333373398234425359", "12654215 9 18334861584751660526", "12730499 353 18261115149949889971", "13134695 92 18191862327684199470", "13294875 104 18188475935308457098", "13583140 156 17603580863514842291", "13922767 16 18408602552540098314", "14250199 8 18412260597951133837", "14251717 144 18411415073171640559", "15279308 100 18265343970085058822", "16945 1 18341067280140170354", "17134986 127 18337950189949103654", "18186145 218 18271539661856328739", "18219364 16 18335717069116942185", "20233049 118 18187932742251744924", "20606313 2 18338517443533738422", "20621476 13 18409160039343391053", "21041028 32 17760081822249492838", "21524375 3 18333447677048906683", "21639500 275 18409721838223620487", "22094290 62 18409730672791935210", "22289505 5 18118675518420146725", "22892500 29 18335978696844036655", "231179 274 17822286847409871503", "23402539 116 18129096728335796870", "23402655 69 18341891845014535455", "23558518 356 17899694858175933562", "23559900 14 18127713706708233076", "23598291 2 17843122498583470223", "25 1 18335988579564057139", "2748010 2 18123205742528744018", "3060560 45 18341609278757929414", "350125 39 18121233218278162914", "3524813 1 18114173108145445245", "43658 37 18339633568348203429", "474 4 18410571795113970561", "5939293 188 18410571777923525856", "6333272 397 18337953497348215259", "7832392 63 17908990902829611105", "84936 182 18201998858498363657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31344, 10, -2 }, { 715, 10, -2 }, { 317, 10, -2 }, { 83, 10, -2 }, { 834, 10, -2 }, { 123, 10, -2 }, { 6, 10, -2 }, { 354, 10, -2 }, { 177, 10, -2 }, { -239, 10, -2 }, { -33, 10, -2 }, { 62, 10, -2 }, { 6, 10, -2 }, { 17, 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 { 660099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1802, 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, 12, 16, 14, 18, 6, 8, 10, 17, 5, 2, 15, 13, 11, 7, 9, 4, 19, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 0.27", "15 0.27", "16 0.28", "2 0.03", "21 0.15", "22 0.27", "23 0.15", "24 0.15", "25 0.15", "3 -0.81", "4 -0.18", "5 0.18", "7 0.27", "8 -0.15", "9 -0.3" } }, { 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 { 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 { "6", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "5 2 4 6 8 9 rings", "6 6 8 10 11 12 13 rings" } } }, count { heavy-atom 16, 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 1 } } }