PC-Compounds ::= { { id { id cid 20400541 }, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, element { o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18 }, aid2 { 11, 43, 16, 44, 4, 5, 6, 7, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 12, 13, 25, 26, 14, 27, 28, 15, 29, 30, 17, 16, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 18, 18, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -9953, 10, -4 }, { -3146, 10, -3 }, { 8665, 10, -4 }, { 12579, 10, -4 }, { 16197, 10, -4 }, { 13131, 10, -4 }, { -6777, 10, -4 }, { 7941, 10, -4 }, { 31513, 10, -4 }, { 10271, 10, -4 }, { -15141, 10, -4 }, { -12259, 10, -4 }, { 11556, 10, -4 }, { 37477, 10, -4 }, { 15816, 10, -4 }, { -26103, 10, -4 }, { -28985, 10, -4 }, { -34466, 10, -4 }, { 8704, 10, -4 }, { 23445, 10, -4 }, { 1282, 10, -3 }, { 13568, 10, -4 }, { 8987, 10, -4 }, { 23959, 10, -4 }, { -2899, 10, -4 }, { 12625, 10, -4 }, { 34723, 10, -4 }, { 35717, 10, -4 }, { -509, 10, -4 }, { 14855, 10, -4 }, { -6229, 10, -4 }, { 8273, 10, -4 }, { 6722, 10, -4 }, { 22378, 10, -4 }, { 34869, 10, -4 }, { 48392, 10, -4 }, { 33862, 10, -4 }, { 26666, 10, -4 }, { 13683, 10, -4 }, { 11282, 10, -4 }, { -35618, 10, -4 }, { -45257, 10, -4 }, { -17239, 10, -4 }, { -24268, 10, -4 } }, y { { -1977, 10, -4 }, { 935, 10, -4 }, { 21, 10, -4 }, { 12435, 10, -4 }, { 636, 10, -4 }, { -1276, 10, -3 }, { -263, 10, -4 }, { 26058, 10, -4 }, { 1559, 10, -4 }, { -26183, 10, -4 }, { -1257, 10, -4 }, { 473, 10, -4 }, { 37266, 10, -4 }, { 2946, 10, -4 }, { -37809, 10, -4 }, { 214, 10, -4 }, { -1514, 10, -4 }, { -78, 10, -3 }, { 11357, 10, -4 }, { 12711, 10, -4 }, { 9485, 10, -4 }, { -8011, 10, -4 }, { -13104, 10, -4 }, { -12119, 10, -4 }, { 26204, 10, -4 }, { 28129, 10, -4 }, { 10225, 10, -4 }, { -7383, 10, -4 }, { -27602, 10, -4 }, { -26534, 10, -4 }, { 1221, 10, -4 }, { 4691, 10, -3 }, { 35801, 10, -4 }, { 37747, 10, -4 }, { -5651, 10, -4 }, { 3525, 10, -4 }, { 12024, 10, -4 }, { -36957, 10, -4 }, { -47294, 10, -4 }, { -38155, 10, -4 }, { -2283, 10, -4 }, { -984, 10, -4 }, { -2616, 10, -4 }, { 1583, 10, -4 } }, z { { -24079, 10, -4 }, { 26601, 10, -4 }, { -2067, 10, -4 }, { -10873, 10, -4 }, { 11696, 10, -4 }, { -1005, 10, -3 }, { -382, 10, -4 }, { -5528, 10, -4 }, { 11081, 10, -4 }, { -317, 10, -3 }, { -11501, 10, -4 }, { 12423, 10, -4 }, { -15176, 10, -4 }, { 25027, 10, -4 }, { -11286, 10, -4 }, { 14109, 10, -4 }, { -9815, 10, -4 }, { 2989, 10, -4 }, { -21061, 10, -4 }, { -12309, 10, -4 }, { 1725, 10, -3 }, { 17911, 10, -4 }, { -20156, 10, -4 }, { -11773, 10, -4 }, { -4025, 10, -4 }, { 4149, 10, -4 }, { 524, 10, -3 }, { 6378, 10, -4 }, { -1869, 10, -4 }, { 6756, 10, -4 }, { 21392, 10, -4 }, { -11175, 10, -4 }, { -24888, 10, -4 }, { -16749, 10, -4 }, { 3128, 10, -3 }, { 24436, 10, -4 }, { 29965, 10, -4 }, { -12465, 10, -4 }, { -6257, 10, -4 }, { -21243, 10, -4 }, { -1839, 10, -3 }, { 424, 10, -3 }, { -30488, 10, -4 }, { 33115, 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 "0137499D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 455251, 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 { 51427, 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 { "10906281 52 18042393656105457084", "11578080 2 17842831132086567848", "12326174 3 18114473330680431900", "12423570 1 13683190966670209013", "12507560 18 17097747129053258173", "12759256 9 18335139833859824324", "13134695 92 17895735396629598100", "13965767 371 17057834844100862641", "14178342 30 18343024410610907955", "14943834 7 17543332213622612492", "16945 1 18337968843250409639", "17804303 29 16009016255457174153", "20511035 2 17532079677994910908", "20600515 1 17168698614308838308", "21524375 3 17396162573127995844", "22344851 262 18197186253375194725", "229495 10 17268867396137620892", "23175994 123 17822836615977136952", "232386 152 16226045561382018003", "23419403 2 17552071801812702256", "2748010 2 18121214277482631951", "31174 14 17604722212398306441", "3250762 1 17619887488801871588", "3286 77 17603855745943677613", "430814 3 17836395973770176445", "576247 118 17900003550302233655", "5845 1 10915068309406070485", "68419 9 17545593917572963940", "6992083 37 18122315108129578208", "81228 2 17755576040858104356", "9999458 23 17703798007102541248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35869, 10, -2 }, { 493, 10, -2 }, { 32, 10, -1 }, { 233, 10, -2 }, { 107, 10, -2 }, { 6, 10, -2 }, { 99, 10, -2 }, { 14, 10, -2 }, { 358, 10, -2 }, { -292, 10, -2 }, { -277, 10, -2 }, { 2, 10, -2 }, { -25, 10, -2 }, { 15, 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 { 715124, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 213, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 14, 11, 15, 16, 5, 6, 8, 3, 9, 4, 12, 7, 10, 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 { "14", "1 -0.53", "11 0.08", "12 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "2 -0.53", "3 0.14", "31 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.45", "7 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { 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 { "9", "1 1 donor", "1 13 hydrophobe", "1 14 hydrophobe", "1 15 hydrophobe", "1 2 donor", "5 3 4 5 8 9 hydrophobe", "5 3 4 6 8 10 hydrophobe", "5 3 5 6 9 10 hydrophobe", "6 7 11 12 16 17 18 rings" } } }, count { heavy-atom 18, 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 7 } } }