PC-Compounds ::= { { id { id cid 60511 }, 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 }, element { o, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 4, 11, 26, 16, 39, 40, 5, 6, 7, 8, 21, 22, 9, 10, 23, 24, 25, 12, 13, 14, 27, 15, 28, 16, 18, 29, 19, 30, 17, 31, 17, 32, 33, 34, 35, 20, 36, 20, 37, 38 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 6, below 7, parity any, type tetrahedral } }, 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 }, conformers { { x { { -31736, 10, -4 }, { -1077, 10, -3 }, { -38627, 10, -4 }, { -6051, 10, -4 }, { 7989, 10, -4 }, { -5536, 10, -4 }, { -16009, 10, -4 }, { 19043, 10, -4 }, { -7943, 10, -4 }, { -2697, 10, -4 }, { -23307, 10, -4 }, { 26592, 10, -4 }, { 21344, 10, -4 }, { -7479, 10, -4 }, { -2234, 10, -4 }, { -25498, 10, -4 }, { -4624, 10, -4 }, { 36775, 10, -4 }, { 31526, 10, -4 }, { 39241, 10, -4 }, { 11123, 10, -4 }, { 73, 10, -2 }, { -25661, 10, -4 }, { -11983, 10, -4 }, { -18069, 10, -4 }, { -4877, 10, -4 }, { -9945, 10, -4 }, { -678, 10, -4 }, { 24837, 10, -4 }, { 15527, 10, -4 }, { -9279, 10, -4 }, { 23, 10, -4 }, { -17804, 10, -4 }, { -24536, 10, -4 }, { -424, 10, -3 }, { 42794, 10, -4 }, { 33471, 10, -4 }, { 47177, 10, -4 }, { -39333, 10, -4 }, { -40071, 10, -4 } }, y { { 4015, 10, -4 }, { 12321, 10, -4 }, { 26543, 10, -4 }, { 822, 10, -4 }, { 3943, 10, -4 }, { -11812, 10, -4 }, { -1022, 10, -4 }, { 6417, 10, -4 }, { -23949, 10, -4 }, { -10383, 10, -4 }, { 12947, 10, -4 }, { -4274, 10, -4 }, { 1931, 10, -3 }, { -35412, 10, -4 }, { -21847, 10, -4 }, { 26221, 10, -4 }, { -34361, 10, -4 }, { -1997, 10, -4 }, { 21586, 10, -4 }, { 10932, 10, -4 }, { -4296, 10, -4 }, { 12713, 10, -4 }, { -5198, 10, -4 }, { -7551, 10, -4 }, { 8582, 10, -4 }, { 20561, 10, -4 }, { -25252, 10, -4 }, { -801, 10, -4 }, { -14373, 10, -4 }, { 27724, 10, -4 }, { -45165, 10, -4 }, { -21035, 10, -4 }, { 27586, 10, -4 }, { 34244, 10, -4 }, { -43288, 10, -4 }, { -1029, 10, -3 }, { 31658, 10, -4 }, { 12707, 10, -4 }, { 19449, 10, -4 }, { 35498, 10, -4 } }, z { { -994, 10, -4 }, { 463, 10, -3 }, { -14128, 10, -4 }, { 12005, 10, -4 }, { 18019, 10, -4 }, { 3259, 10, -4 }, { 23683, 10, -4 }, { 7971, 10, -4 }, { 9198, 10, -4 }, { -10094, 10, -4 }, { -1288, 10, -4 }, { 3477, 10, -4 }, { 3506, 10, -4 }, { 1264, 10, -4 }, { -18027, 10, -4 }, { -8204, 10, -4 }, { -12347, 10, -4 }, { -5781, 10, -4 }, { -5753, 10, -4 }, { -10396, 10, -4 }, { 24593, 10, -4 }, { 24621, 10, -4 }, { 20625, 10, -4 }, { 31521, 10, -4 }, { 28593, 10, -4 }, { 4094, 10, -4 }, { 19761, 10, -4 }, { -14763, 10, -4 }, { 7065, 10, -4 }, { 7142, 10, -4 }, { 5692, 10, -4 }, { -28619, 10, -4 }, { -15875, 10, -4 }, { -814, 10, -4 }, { -1852, 10, -3 }, { -9381, 10, -4 }, { -9321, 10, -4 }, { -17595, 10, -4 }, { -21414, 10, -4 }, { -18777, 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 "0000EC5F00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 630509, 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 { 30446, 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 { "10871710 139 17469905727181524684", "11578080 2 17253202611343638201", "12173636 292 18115305708354016006", "12592029 89 18339082566835505371", "12617007 42 17045665784560026615", "12788726 201 18046049721393565683", "13132413 78 8285902640683236303", "13149001 5 17702650198135375328", "133893 2 17767134102778059067", "13464514 151 17686908219635568865", "13681431 1 17477764576829772711", "14004458 79 17835489963308742053", "14181834 199 17194568907508431179", "14251751 93 18340759373696992853", "14817 1 16688156133855220555", "15163728 17 17972341536890337604", "15210252 30 17541913808983507991", "15502722 9 18052251796224689901", "15849732 13 18046601449003761450", "15852999 172 17845637197582327890", "16945 1 18336261335730601730", "17134986 127 18263352620972051436", "17357779 13 17341523416643335063", "1813 80 17403181894161895594", "18981168 100 14491007430023157626", "19868273 293 18411135866022103648", "20602899 9 18131355215017565731", "20645476 183 18408881832793879874", "20905425 154 17187836524797030492", "21285901 2 17914330427573138327", "21304303 282 17544419471160521620", "21421566 26 17621903288478439076", "21524375 3 18114170887605174297", "21860390 5 16888036039210282805", "22889148 1 18129653243942652182", "22907989 373 18197509625562686149", "23114952 82 17833545700681914813", "23419403 2 17471056542372499187", "238 59 18269551641785840821", "26353 1 17404567270243805023", "298252 57 18335412422707474936", "3060560 45 18194102041465162548", "4175511 376 17831303800514489483", "576247 118 17400914696753473106", "5845 1 10197123715121685635", "6138700 20 17907578026404623254", "81228 2 17909251821992434611", "9999458 23 16445313357190743065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39576, 10, -2 }, { 534, 10, -2 }, { 385, 10, -2 }, { 175, 10, -2 }, { 422, 10, -2 }, { 163, 10, -2 }, { -43, 10, -2 }, { -413, 10, -2 }, { 184, 10, -2 }, { -346, 10, -2 }, { 185, 10, -2 }, { -7, 10, -1 }, { 1, 10, -1 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 840417, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2192, 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 { 8, 7, 10, 5, 11, 12, 13, 1, 6, 4, 2, 3, 9, 14, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 -0.15", "11 0.57", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.33", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.99", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.36", "4 0.44", "40 0.36", "5 0.14", "6 -0.14", "8 -0.14", "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 { 6, 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 donor", "1 3 cation", "1 3 donor", "6 6 9 10 14 15 17 rings", "6 8 12 13 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }