PC-Compound ::= { id { id cid 6817464 }, 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 }, element { s, s, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 11, 12, 5, 11, 21, 6, 12, 22, 6, 7, 8, 9, 13, 10, 14, 11, 15, 12, 16, 17, 23, 18, 24, 19, 25, 20, 26, 19, 27, 20, 28, 29, 30 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 5, ltop 3, lbottom 7, right 6, rtop 4, rbottom 8, parity any, type planar } }, 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 }, conformers { { x { { -29848, 10, -4 }, { 29847, 10, -4 }, { -9088, 10, -4 }, { 9088, 10, -4 }, { -6165, 10, -4 }, { 6165, 10, -4 }, { -18933, 10, -4 }, { 18933, 10, -4 }, { -29122, 10, -4 }, { 29123, 10, -4 }, { -22737, 10, -4 }, { 22737, 10, -4 }, { -22038, 10, -4 }, { 22039, 10, -4 }, { -42524, 10, -4 }, { 42524, 10, -4 }, { -35532, 10, -4 }, { 35531, 10, -4 }, { -45669, 10, -4 }, { 45668, 10, -4 }, { -2479, 10, -4 }, { 2479, 10, -4 }, { -14924, 10, -4 }, { 14924, 10, -4 }, { -50426, 10, -4 }, { 50426, 10, -4 }, { -3825, 10, -3 }, { 3825, 10, -3 }, { -5608, 10, -3 }, { 5608, 10, -3 } }, y { { 33376, 10, -4 }, { -33376, 10, -4 }, { 15986, 10, -4 }, { -15986, 10, -4 }, { 2553, 10, -4 }, { -2553, 10, -4 }, { -4508, 10, -4 }, { 4508, 10, -4 }, { 5148, 10, -4 }, { -5148, 10, -4 }, { 1841, 10, -3 }, { -1841, 10, -3 }, { -18001, 10, -4 }, { 18, 10, -1 }, { 1675, 10, -4 }, { -1675, 10, -4 }, { -21672, 10, -4 }, { 21672, 10, -4 }, { -1193, 10, -3 }, { 11931, 10, -4 }, { 23546, 10, -4 }, { -23546, 10, -4 }, { -26079, 10, -4 }, { 26078, 10, -4 }, { 9093, 10, -4 }, { -9093, 10, -4 }, { -32197, 10, -4 }, { 32197, 10, -4 }, { -15049, 10, -4 }, { 15049, 10, -4 } }, z { { 7, 10, -4 }, { 7, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { 5, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { -5, 10, -4 }, { -5, 10, -4 }, { -5, 10, -4 }, { -7, 10, -4 }, { -6, 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 "006806B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 799025, 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 { 30623, 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 { "10090160 65 18189892196215510262", "10366900 7 18337955696054855896", "10411042 1 15816502086878860582", "10608611 8 18410572847017091044", "10616163 171 18412265055668426567", "10967382 1 18410575123375832838", "11405975 8 18194683665867405947", "11578080 2 17169252755358280214", "12107183 9 17834113043869467307", "12173636 292 18338515244863813725", "12403260 363 18335414708067808976", "12553582 1 18196079157104367755", "12633257 1 18050567335319699536", "12839892 36 18338498829646735410", "13140716 1 17978510059109351681", "13224815 77 18410575101842948138", "138480 1 18050285869340073186", "14178342 30 18337657621504442920", "14223421 5 18410856551055142878", "14289901 80 18410855451538227579", "14790565 3 17977673326566776444", "14866123 147 16469527717223004770", "15196674 1 18410855498782867461", "15375462 6 18411419539679139566", "15442244 35 18194682570861897674", "15536298 74 18413390929926622262", "17349148 13 17895192263480752152", "17492 89 18410292471663356211", "18681886 176 18265612264187387880", "19050596 39 18410574006626294146", "19591789 44 17907578382216391439", "19930381 70 18122341551927585521", "200 152 18201437025499741051", "20286276 3 18338806597780228919", "20510252 161 18342459210310732473", "20645477 70 18343585131254802110", "21065198 57 18266740186152960014", "21267235 1 18410583906568421246", "21421861 104 18260544481117442010", "21501502 16 18338517439090824752", "21618674 54 18410572851427901476", "221490 88 18409737227107753418", "22393880 68 18340776944708809694", "23366157 5 18114186289895785838", "23402539 116 18335694004931546247", "23557571 272 18272941509143768196", "23558518 356 18261965046272477787", "23559900 14 18268985393498184362", "2871803 45 18410008874840211463", "335352 9 17906170655087264190", "34934 24 18339074995193388047", "350125 39 18411140220855353568", "3545911 37 18409167718464509813", "4214541 1 18410573942212620005", "474 4 17749394822983917716", "474229 33 18265895946391776946", "5104073 3 18338516330983982000", "5283173 99 18115571700564670333", "58051976 378 18412542128314033062", "59755656 215 18409731764009177238", "7097593 13 17827346683688352442", "7364860 26 18412263900738948758", "77779 3 18411420600514904068", "7832392 63 18266740169316138092", "9709674 26 18410015411875797163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40933, 10, -2 }, { 919, 10, -2 }, { 348, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 909449, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2224, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.38", "10 0.09", "11 0.35", "12 0.35", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 0.37", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.54", "30 0.15", "4 -0.54", "5 0.08", "6 0.08", "7 0.03", "8 0.03", "9 0.09" } }, { 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, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "5 3 5 7 9 11 rings", "5 4 6 8 10 12 rings", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } }