PC-Compound ::= { id { id cid 751320 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17 }, aid2 { 15, 11, 5, 11, 29, 11, 12, 30, 6, 7, 18, 8, 19, 20, 9, 21, 22, 10, 23, 24, 10, 25, 26, 27, 28, 13, 14, 15, 31, 16, 32, 17, 17, 33, 34 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { 53828, 10, -4 }, { -3209, 10, -4 }, { -16486, 10, -4 }, { 6225, 10, -4 }, { -29136, 10, -4 }, { -39042, 10, -4 }, { -34963, 10, -4 }, { -44182, 10, -4 }, { -40109, 10, -4 }, { -50032, 10, -4 }, { -4225, 10, -4 }, { 20064, 10, -4 }, { 28964, 10, -4 }, { 24437, 10, -4 }, { 42612, 10, -4 }, { 38083, 10, -4 }, { 47171, 10, -4 }, { -27188, 10, -4 }, { -344, 10, -2 }, { -47598, 10, -4 }, { -43288, 10, -4 }, { -27483, 10, -4 }, { -36071, 10, -4 }, { -51858, 10, -4 }, { -44911, 10, -4 }, { -31675, 10, -4 }, { -59138, 10, -4 }, { -52984, 10, -4 }, { -16512, 10, -4 }, { 3646, 10, -4 }, { 25373, 10, -4 }, { 18056, 10, -4 }, { 41646, 10, -4 }, { 57776, 10, -4 } }, y { { -21457, 10, -4 }, { 18565, 10, -4 }, { -238, 10, -4 }, { -293, 10, -3 }, { 6724, 10, -4 }, { -824, 10, -4 }, { 9127, 10, -4 }, { -13661, 10, -4 }, { -3727, 10, -4 }, { -10998, 10, -4 }, { 6341, 10, -4 }, { -35, 10, -3 }, { -10964, 10, -4 }, { 12753, 10, -4 }, { -8406, 10, -4 }, { 15312, 10, -4 }, { 4733, 10, -4 }, { 16495, 10, -4 }, { -325, 10, -3 }, { 5706, 10, -4 }, { 16235, 10, -4 }, { 13746, 10, -4 }, { -20993, 10, -4 }, { -18168, 10, -4 }, { -1339, 10, -4 }, { -10362, 10, -4 }, { -4964, 10, -4 }, { -20475, 10, -4 }, { -10385, 10, -4 }, { -12739, 10, -4 }, { -21192, 10, -4 }, { 21463, 10, -4 }, { 25538, 10, -4 }, { 6878, 10, -4 } }, z { { 1107, 10, -4 }, { -1847, 10, -4 }, { -399, 10, -3 }, { -2105, 10, -4 }, { -476, 10, -3 }, { -13688, 10, -4 }, { 9208, 10, -4 }, { -7169, 10, -4 }, { 15689, 10, -4 }, { 6667, 10, -4 }, { -2561, 10, -4 }, { -741, 10, -4 }, { -516, 10, -4 }, { 33, 10, -3 }, { 815, 10, -4 }, { 1661, 10, -4 }, { 1902, 10, -4 }, { -9354, 10, -4 }, { -23323, 10, -4 }, { -15834, 10, -4 }, { 841, 10, -3 }, { 15762, 10, -4 }, { -6379, 10, -4 }, { -13567, 10, -4 }, { 25247, 10, -4 }, { 17954, 10, -4 }, { 5668, 10, -4 }, { 1131, 10, -3 }, { -3746, 10, -4 }, { -2854, 10, -4 }, { -1371, 10, -4 }, { 23, 10, -3 }, { 251, 10, -3 }, { 2943, 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 "000B76D800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 298627, 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 { 25424, 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 { "10680689 15 17312823753992672085", "10912923 1 17632576084450494808", "12107183 9 17625272909238934651", "12236239 1 17988925587321164151", "12596602 18 17275103963518776858", "12616971 3 18060140937739616011", "13167823 11 18342454841785614742", "13544653 18 18334577949211325253", "13955234 65 18340763841127891848", "1420 363 18041000647881785466", "14251757 5 12181284325737782945", "14252887 29 18342461426466085358", "14455015 7 18261115157759076762", "15196674 1 18411135822935410556", "15788980 27 18408884027252954549", "15880784 105 18341615936157496843", "17834072 33 18272087235816228844", "17844677 252 18410296895473961172", "17870717 6 16660364775384178435", "1813 80 18338813259285159141", "18186145 218 17313103042467233401", "18222031 100 16805323301425694038", "19050596 39 17846501421937121905", "19489759 90 16008739221708775301", "200 152 18413385432099347609", "20281475 54 18273209811434202180", "20325693 3 15357698574640429815", "20432913 95 18409169926193660147", "20645477 70 18407757019877883414", "21065198 48 18202286909169977529", "21065201 7 17168134616225212508", "21267235 1 18341336609318483670", "22646028 1 18342736321088655357", "23402539 116 18410290281123754093", "23557571 272 17313373509590425853", "23559900 14 17822007605916452912", "312423 11 18338809926912678828", "34797466 226 16371017333429689598", "4214541 1 18412261697072527333", "465052 167 18341615889461677622", "49783359 22 18413107255789648859", "5104073 3 18342171125252688248", "542803 24 15698001859605542728", "573450 72 17346595270619110487", "77779 3 18413388734971500172", "90127 26 17676205766766478388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33589, 10, -2 }, { 1311, 10, -2 }, { 174, 10, -2 }, { 101, 10, -2 }, { 119, 10, -2 }, { 19, 10, -2 }, { -11, 10, -2 }, { 543, 10, -2 }, { -137, 10, -2 }, { 159, 10, -2 }, { -3, 10, -2 }, { -154, 10, -2 }, { 8, 10, -2 }, { -5, 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 { 685857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1938, 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 { 2, 36, 27, 35, 10, 30, 17, 34, 26, 33, 8, 29, 18, 6, 38, 14, 41, 25, 37, 15, 5, 28, 39, 11, 40, 24, 4, 42, 12, 16, 23, 9, 3, 21, 43, 13, 20, 32, 19, 1, 31, 22, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.18", "11 0.69", "12 0.12", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "17 -0.15", "2 -0.57", "29 0.37", "3 -0.73", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.55", "5 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 { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 12 13 14 15 16 17 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 3 } }