PC-Compounds ::= { { id { id cid 851833 }, 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 }, element { cl, cl, n, n, c, c, c, c, c, c, c, c, c, c, 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, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 10, 12, 5, 6, 9, 7, 8, 23, 7, 15, 16, 8, 17, 18, 19, 20, 21, 22, 10, 11, 12, 13, 24, 14, 14, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 6819, 10, -4 }, { 38273, 10, -4 }, { -10557, 10, -4 }, { -38997, 10, -4 }, { -17429, 10, -4 }, { -18701, 10, -4 }, { -30739, 10, -4 }, { -31974, 10, -4 }, { 3256, 10, -4 }, { 12698, 10, -4 }, { 8144, 10, -4 }, { 26398, 10, -4 }, { 21841, 10, -4 }, { 30969, 10, -4 }, { -1911, 10, -3 }, { -11249, 10, -4 }, { -1337, 10, -3 }, { -20562, 10, -4 }, { -2897, 10, -3 }, { -36164, 10, -4 }, { -38309, 10, -4 }, { -30246, 10, -4 }, { -47738, 10, -4 }, { 1221, 10, -4 }, { 25401, 10, -4 }, { 41607, 10, -4 } }, y { { 22813, 10, -4 }, { 16477, 10, -4 }, { -1626, 10, -4 }, { 741, 10, -4 }, { 929, 10, -4 }, { -787, 10, -3 }, { 8034, 10, -4 }, { -463, 10, -4 }, { -3857, 10, -4 }, { 6579, 10, -4 }, { -17001, 10, -4 }, { 3973, 10, -4 }, { -19607, 10, -4 }, { -9121, 10, -4 }, { -8592, 10, -4 }, { 7188, 10, -4 }, { -7652, 10, -4 }, { -18384, 10, -4 }, { 18251, 10, -4 }, { 8861, 10, -4 }, { -5918, 10, -4 }, { 9501, 10, -4 }, { 5791, 10, -4 }, { -25339, 10, -4 }, { -298, 10, -2 }, { -1134, 10, -3 } }, z { { 2752, 10, -4 }, { 1878, 10, -4 }, { 42, 10, -4 }, { -64, 10, -3 }, { -1269, 10, -3 }, { 10524, 10, -4 }, { -10254, 10, -4 }, { 12125, 10, -4 }, { -265, 10, -4 }, { 874, 10, -4 }, { -1768, 10, -4 }, { 52, 10, -3 }, { -2122, 10, -4 }, { -977, 10, -4 }, { -17885, 10, -4 }, { -19243, 10, -4 }, { 20108, 10, -4 }, { 7995, 10, -4 }, { -6664, 10, -4 }, { -19733, 10, -4 }, { 19204, 10, -4 }, { 16386, 10, -4 }, { 794, 10, -4 }, { -274, 10, -3 }, { -3303, 10, -4 }, { -1277, 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 "000CFF7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 437434, 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 { 25374, 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 { "10219947 1 18413390929842063762", "10608611 8 18260263023436514637", "10980938 120 18413107268795532254", "11031198 65 18410294726504518068", "11471102 20 18411697681893162244", "11543360 7 14907620176863693552", "12236239 1 17346597456720612279", "124424 183 17968087599453410370", "12654215 9 18336539439543106532", "12932764 1 18113339691184895931", "13581323 91 15791447127935846315", "14144814 61 18202566159411462611", "14251717 144 18342452638462052255", "14993402 34 17561080315042417341", "15219456 202 18259985967833204911", "15309172 13 18340771532517422218", "15375358 24 18187357731671661533", "15653759 3 17530685407072193649", "15775835 57 18130505326799434060", "16945 1 18341613664351892470", "17844478 74 18041003912299504117", "1813 80 17414734072494269638", "18175812 5 18113339708322359318", "18186145 218 18272657874146231932", "19049666 15 17969779683598036841", "200 152 18201995569312712423", "20201158 50 18261675882951100243", "20279233 1 18040998440400438123", "204376 136 18268146642546748632", "20645464 45 17822006527921716835", "20645476 183 17417806283953952871", "20645477 70 18341324496577182119", "20715346 28 18113622278526182327", "21639500 275 18271234010440260436", "22802520 49 18116428133384455164", "23402655 69 18342166744491501989", "23493267 7 17821725053119385064", "23557571 272 17168144503171129373", "23559900 14 17386006109866398858", "23598291 2 17775277244865070071", "25 1 18411979195740895332", "2748010 2 18268157624815177678", "350125 39 17691128553453528608", "474 4 17559096899509498744", "528886 8 18342172301994358594", "53812653 166 18341329011025445440", "63268167 104 18272647956665825312", "77492 1 17346596352898238439", "81228 2 17547851854757680928" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28189, 10, -2 }, { 635, 10, -2 }, { 194, 10, -2 }, { 101, 10, -2 }, { 162, 10, -2 }, { 23, 10, -2 }, { 1, 10, -2 }, { 117, 10, -2 }, { -23, 10, -2 }, { -179, 10, -2 }, { -3, 10, -2 }, { 92, 10, -2 }, { 2, 10, -2 }, { 55, 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 { 568969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1649, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.18", "11 -0.15", "12 0.18", "13 -0.15", "14 -0.15", "2 -0.18", "23 0.36", "24 0.15", "25 0.15", "26 0.15", "3 -0.84", "4 -0.9", "5 0.37", "6 0.37", "7 0.27", "8 0.27", "9 0.1" } }, { 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 { 22, 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 { "5", "1 3 cation", "1 4 cation", "1 4 donor", "6 3 4 5 6 7 8 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 } } }