PC-Compound ::= { id { id cid 5838 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 16, 16, 16 }, aid2 { 14, 15, 17, 14, 17, 32, 15, 17, 33, 7, 10, 14, 15, 8, 13, 9, 18, 19, 11, 20, 21, 16, 22, 23, 12, 24, 25, 13, 26, 27, 28, 29, 30, 31 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 4276, 10, -4 }, { 512, 10, -3 }, { 34384, 10, -4 }, { 19136, 10, -4 }, { 19567, 10, -4 }, { 2651, 10, -4 }, { -11445, 10, -4 }, { -12998, 10, -4 }, { -27089, 10, -4 }, { 2809, 10, -4 }, { -37724, 10, -4 }, { -36288, 10, -4 }, { -2206, 10, -3 }, { 8611, 10, -4 }, { 9077, 10, -4 }, { 16984, 10, -4 }, { 24989, 10, -4 }, { -6035, 10, -4 }, { -10617, 10, -4 }, { -28445, 10, -4 }, { -28285, 10, -4 }, { -2178, 10, -4 }, { -2116, 10, -4 }, { -36782, 10, -4 }, { -47729, 10, -4 }, { -42166, 10, -4 }, { -40477, 10, -4 }, { -21245, 10, -4 }, { 22682, 10, -4 }, { 22481, 10, -4 }, { 16826, 10, -4 }, { 23072, 10, -4 }, { 23818, 10, -4 } }, y { { 4921, 10, -4 }, { 6053, 10, -4 }, { -19833, 10, -4 }, { -7331, 10, -4 }, { -676, 10, -3 }, { 6738, 10, -4 }, { 153, 10, -3 }, { -13473, 10, -4 }, { -18248, 10, -4 }, { 22081, 10, -4 }, { -9699, 10, -4 }, { 5004, 10, -4 }, { 9765, 10, -4 }, { 1558, 10, -4 }, { 2178, 10, -4 }, { 27373, 10, -4 }, { -11858, 10, -4 }, { -18364, 10, -4 }, { -17107, 10, -4 }, { -17773, 10, -4 }, { -28749, 10, -4 }, { 26036, 10, -4 }, { 26422, 10, -4 }, { -10698, 10, -4 }, { -13281, 10, -4 }, { 11127, 10, -4 }, { 6579, 10, -4 }, { 20557, 10, -4 }, { 23963, 10, -4 }, { 2456, 10, -3 }, { 38323, 10, -4 }, { -10923, 10, -4 }, { -9932, 10, -4 } }, z { { 24137, 10, -4 }, { -23894, 10, -4 }, { 46, 10, -4 }, { 11797, 10, -4 }, { -11632, 10, -4 }, { 118, 10, -4 }, { -202, 10, -4 }, { 94, 10, -4 }, { -352, 10, -3 }, { 442, 10, -4 }, { 327, 10, -3 }, { -67, 10, -3 }, { -704, 10, -4 }, { 13097, 10, -4 }, { -12881, 10, -4 }, { 433, 10, -4 }, { 69, 10, -4 }, { -6796, 10, -4 }, { 10168, 10, -4 }, { -14401, 10, -4 }, { -623, 10, -4 }, { 9391, 10, -4 }, { -8362, 10, -4 }, { 1416, 10, -3 }, { 599, 10, -4 }, { 6265, 10, -4 }, { -10681, 10, -4 }, { -1123, 10, -4 }, { 9132, 10, -4 }, { -8601, 10, -4 }, { 794, 10, -4 }, { 20451, 10, -4 }, { -203, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000016CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 295085, 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 { 40638, 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 15769769126522950002", "10863032 1 18341051907993087068", "11471102 22 16200146552099466914", "11578080 2 17315044750190628428", "12423570 1 12998447191180568232", "12592029 89 18196937897202767152", "13134695 92 17489290967656235673", "14817 1 12149315951939294680", "16945 1 18267020548759540751", "20233049 118 18043244639888337261", "20511035 2 17703213139609189645", "20600515 1 17988089880757976636", "20645477 70 18264196088836756327", "21069387 34 17916283040270679239", "21452121 71 18337686255987971726", "21501502 16 18200876309134983631", "232386 152 18410298003638677823", "23419403 2 18043221644643821892", "23559900 14 18197775501951653582", "2748010 2 18262786467421309741", "528886 8 15864079732195427656", "568465 68 17418089892965387399", "7364860 26 18339360897701002233", "74978 22 18410291437050140479", "81228 2 17199136330070356041", "81539 233 18048029958883587116" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32228, 10, -2 }, { 492, 10, -2 }, { 221, 10, -2 }, { 148, 10, -2 }, { 346, 10, -2 }, { 67, 10, -2 }, { -2, 10, -2 }, { -218, 10, -2 }, { -7, 10, -2 }, { -121, 10, -2 }, { 3, 10, -2 }, { -73, 10, -2 }, { 15, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 681336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1777, 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, 4, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "16", "1 -0.57", "12 0.14", "13 -0.29", "14 0.57", "15 0.57", "17 0.69", "2 -0.57", "28 0.15", "3 -0.57", "32 0.37", "33 0.37", "4 -0.49", "5 -0.49", "6 0.26", "7 -0.28", "8 0.14" } }, { 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 { 34, 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 { "8", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 5 6 14 15 17 rings", "6 7 8 9 11 12 13 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 5 } }