PC-Compound ::= { id { id cid 4655 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11 }, aid2 { 12, 27, 3, 9, 19, 4, 6, 13, 5, 14, 15, 7, 8, 16, 17, 18, 10, 20, 11, 21, 22, 23, 24, 12, 25, 12, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 6, below 13, 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 }, conformers { { x { { -4192, 10, -3 }, { 35622, 10, -4 }, { 22, 10, -1 }, { 11905, 10, -4 }, { -25, 10, -2 }, { 21019, 10, -4 }, { -8661, 10, -4 }, { -9288, 10, -4 }, { 4532, 10, -3 }, { -21968, 10, -4 }, { -22594, 10, -4 }, { -28935, 10, -4 }, { 19953, 10, -4 }, { 13851, 10, -4 }, { 13366, 10, -4 }, { 27593, 10, -4 }, { 23339, 10, -4 }, { 10991, 10, -4 }, { 36387, 10, -4 }, { -3357, 10, -4 }, { -4429, 10, -4 }, { 54952, 10, -4 }, { 47154, 10, -4 }, { 42589, 10, -4 }, { -26796, 10, -4 }, { -27967, 10, -4 }, { -44683, 10, -4 } }, y { { -2167, 10, -4 }, { 339, 10, -3 }, { 1025, 10, -4 }, { 4321, 10, -4 }, { 2582, 10, -4 }, { -13495, 10, -4 }, { -9698, 10, -4 }, { 13302, 10, -4 }, { 944, 10, -4 }, { -11301, 10, -4 }, { 11699, 10, -4 }, { -601, 10, -4 }, { 7614, 10, -4 }, { -1917, 10, -4 }, { 14667, 10, -4 }, { -15698, 10, -4 }, { -20524, 10, -4 }, { -15832, 10, -4 }, { 13093, 10, -4 }, { -18083, 10, -4 }, { 22911, 10, -4 }, { 5178, 10, -4 }, { -9721, 10, -4 }, { 5745, 10, -4 }, { -2093, 10, -3 }, { 20069, 10, -4 }, { -1129, 10, -3 } }, z { { 6145, 10, -4 }, { -3197, 10, -4 }, { 1672, 10, -4 }, { -9476, 10, -4 }, { -5298, 10, -4 }, { 6356, 10, -4 }, { -7099, 10, -4 }, { 268, 10, -4 }, { 7347, 10, -4 }, { -3235, 10, -4 }, { 4135, 10, -4 }, { 2382, 10, -4 }, { 10219, 10, -4 }, { -18314, 10, -4 }, { -12884, 10, -4 }, { 14826, 10, -4 }, { -1727, 10, -4 }, { 1005, 10, -3 }, { -6249, 10, -4 }, { -11521, 10, -4 }, { 1692, 10, -4 }, { 4285, 10, -4 }, { 8943, 10, -4 }, { 16806, 10, -4 }, { -4667, 10, -4 }, { 851, 10, -3 }, { 421, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000122F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 236881, 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 { 20297, 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 { "10857977 72 17989208153003452581", "11031198 65 14764353734243929940", "11132069 177 18273495684415206428", "11401426 45 18273211994068924861", "12119455 92 16343703205548469917", "12251169 10 18342458153242180236", "12932764 1 17703214161943300806", "13024252 1 15574712478601333045", "14144814 61 18411136900908670904", "15219456 202 17489034751387129844", "15375462 189 18334852831497379386", "15775835 57 18272652337553709266", "16945 1 18272099296553894613", "200 152 16081082688595799640", "20201158 50 13623529047817651904", "20510252 161 17917154892529699377", "20528008 55 18201994443382388741", "20645464 45 17346883355371148285", "20653085 51 12751224922247465203", "20871998 184 17917150606147147791", "22445834 79 18334292033153930530", "22485316 2 15864067689075344928", "23402539 116 18060411422570301821", "23552423 10 18047757280374081261", "2748010 2 17982472407649222389", "369184 2 18412259519587126005", "449060 50 18273494581104600356" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2361, 10, -1 }, { 7, 10, 0 }, { 126, 10, -2 }, { 89, 10, -2 }, { 379, 10, -2 }, { 7, 10, -2 }, { 5, 10, -2 }, { 9, 10, -2 }, { -21, 10, -1 }, { -38, 10, -2 }, { -4, 10, -2 }, { 15, 10, -2 }, { 3, 10, -2 }, { -35, 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 { 476665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1394, 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 { 1, 5, 7, 3, 4, 6, 10, 2, 9, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.08", "19 0.36", "2 -0.9", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.45", "3 0.27", "4 0.14", "5 -0.14", "7 -0.15", "8 -0.15", "9 0.27" } }, { 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 { 3, 10, 0 } }, { 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 { "4", "1 1 donor", "1 2 cation", "1 2 donor", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 12, 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 } }