PC-Compound ::= { id { id cid 338947 }, 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, 35, 36 }, element { n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 3, 10, 16, 8, 10, 12, 5, 6, 20, 21, 8, 9, 11, 22, 23, 9, 10, 12, 13, 24, 14, 15, 25, 26, 27, 28, 17, 29, 18, 30, 31, 32, 33, 19, 34, 19, 35, 36 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 34, 35, 36 }, conformers { { x { { -45176, 10, -4 }, { -25295, 10, -4 }, { -48956, 10, -4 }, { 9355, 10, -4 }, { -5356, 10, -4 }, { 17784, 10, -4 }, { -26443, 10, -4 }, { -12016, 10, -4 }, { -12665, 10, -4 }, { -31816, 10, -4 }, { 32646, 10, -4 }, { -37521, 10, -4 }, { -4235, 10, -4 }, { 39049, 10, -4 }, { 39628, 10, -4 }, { -55072, 10, -4 }, { 52783, 10, -4 }, { 53363, 10, -4 }, { 59941, 10, -4 }, { 11558, 10, -4 }, { 12697, 10, -4 }, { 1497, 10, -3 }, { 15439, 10, -4 }, { -7927, 10, -4 }, { -37761, 10, -4 }, { 382, 10, -3 }, { -129, 10, -4 }, { -1073, 10, -3 }, { 33556, 10, -4 }, { 34585, 10, -4 }, { -50369, 10, -4 }, { -62573, 10, -4 }, { -5965, 10, -3 }, { 57904, 10, -4 }, { 58935, 10, -4 }, { 70635, 10, -4 } }, y { { -363, 10, -4 }, { -13932, 10, -4 }, { 12548, 10, -4 }, { 226, 10, -4 }, { -336, 10, -4 }, { 1298, 10, -4 }, { 10494, 10, -4 }, { -12413, 10, -4 }, { 11537, 10, -4 }, { -218, 10, -3 }, { 1476, 10, -4 }, { 19108, 10, -4 }, { -25193, 10, -4 }, { 13606, 10, -4 }, { -10492, 10, -4 }, { -10637, 10, -4 }, { 13772, 10, -4 }, { -10325, 10, -4 }, { 1807, 10, -4 }, { 8902, 10, -4 }, { -8311, 10, -4 }, { 10373, 10, -4 }, { -6973, 10, -4 }, { 21209, 10, -4 }, { 29896, 10, -4 }, { -25276, 10, -4 }, { -2687, 10, -3 }, { -33725, 10, -4 }, { 22973, 10, -4 }, { -19989, 10, -4 }, { -20492, 10, -4 }, { -994, 10, -3 }, { -8915, 10, -4 }, { 23218, 10, -4 }, { -19642, 10, -4 }, { 1936, 10, -4 } }, z { { -2174, 10, -4 }, { 214, 10, -4 }, { -2007, 10, -4 }, { 6652, 10, -4 }, { 4245, 10, -4 }, { -6209, 10, -4 }, { 1497, 10, -4 }, { 2445, 10, -4 }, { 3782, 10, -4 }, { -131, 10, -4 }, { -3581, 10, -4 }, { 229, 10, -4 }, { 2934, 10, -4 }, { -1586, 10, -4 }, { -3212, 10, -4 }, { -4403, 10, -4 }, { 843, 10, -4 }, { -783, 10, -4 }, { 1243, 10, -4 }, { 1304, 10, -3 }, { 12669, 10, -4 }, { -11725, 10, -4 }, { -1303, 10, -3 }, { 5106, 10, -4 }, { 839, 10, -4 }, { -4458, 10, -4 }, { 1294, 10, -3 }, { 66, 10, -3 }, { -1858, 10, -4 }, { -4756, 10, -4 }, { -4195, 10, -4 }, { 3516, 10, -4 }, { -14177, 10, -4 }, { 2429, 10, -4 }, { -465, 10, -4 }, { 3137, 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 "00052C0300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 44136, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25483, 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 { "10014705 185 18408324401820679904", "10595046 47 18412825798135089308", "11287383 113 18343865524047044056", "11370993 70 18412265030341831886", "12107183 9 17689716359843224232", "12236239 1 17967248693714392362", "12670546 56 18113612365989427120", "12916748 109 18335425672575814843", "13167823 11 18411135827462512350", "13533116 47 18343301432175972298", "15042514 8 18191593158358880875", "15183329 4 18409166576282686442", "15196674 1 18411138021763246892", "15375358 24 18343871017616255382", "17834072 33 18343018908799473390", "19489759 90 18186238433266644393", "200 152 17131834256971618744", "20300324 65 18273214201349792473", "20645477 56 18335422391453123552", "20645477 70 17917718959638841414", "21236236 1 18412827997643537691", "21267235 1 18409738369215242970", "21315764 268 18333724737100242476", "23402539 116 18413385427836191477", "23536379 177 18412262817995441304", "23559900 14 18343302570368250880", "2838139 119 16009290068876991191", "2916195 48 18413102879291892456", "300161 21 18410853287724101072", "3004659 81 18409168784486804738", "34797466 226 17703801370299758788", "351380 180 18413670206011946180", "3545911 37 18412266151465114780", "4073 2 18041002899468093850", "4214541 1 18410576184528303456", "474 4 17603873355399437460", "5104073 3 18409169917851678608", "5283173 99 18341892952905763848", "542803 24 17846782888603609160", "559249 180 18336824204586371082", "59755656 215 18339931424910625094", "69090 78 18409167710175281454", "7495541 125 17632572798942957992", "9709674 26 18341903995657007006", "9971528 1 17894915127180874116", "9981440 41 18261116249097833299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37607, 10, -2 }, { 1379, 10, -2 }, { 191, 10, -2 }, { 71, 10, -2 }, { 661, 10, -2 }, { 39, 10, -2 }, { -1, 10, -2 }, { -194, 10, -2 }, { 147, 10, -2 }, { -78, 10, -2 }, { -9, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 818618, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2054, 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, 6, 3, 9, 5, 4, 8, 2, 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 { "25", "1 0.31", "10 0.11", "11 -0.14", "12 0.14", "13 0.14", "14 -0.15", "15 -0.15", "16 0.26", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "24 0.15", "25 0.15", "29 0.15", "3 -0.71", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.14", "5 -0.14", "6 0.14", "8 0.17", "9 -0.15" } }, { 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 { "5", "1 3 acceptor", "3 1 2 10 cation", "5 1 3 7 10 12 rings", "6 11 14 15 17 18 19 rings", "6 2 5 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 } }