PC-Compounds ::= { { id { id cid 42601260 }, 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 }, element { f, f, f, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 24 }, aid2 { 21, 21, 21, 7, 8, 9, 13, 24, 9, 12, 9, 10, 11, 13, 14, 25, 26, 27, 15, 16, 17, 18, 28, 19, 21, 22, 29, 20, 30, 20, 31, 23, 32, 33, 23, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 9, below 11, parity counterclockwise, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -38196, 10, -4 }, { -2029, 10, -3 }, { -19513, 10, -4 }, { -1972, 10, -4 }, { 5849, 10, -4 }, { 33039, 10, -4 }, { -7125, 10, -4 }, { 10003, 10, -4 }, { 3446, 10, -4 }, { 23145, 10, -4 }, { 11477, 10, -4 }, { -20485, 10, -4 }, { 33879, 10, -4 }, { 24154, 10, -4 }, { -30517, 10, -4 }, { -23852, 10, -4 }, { 4562, 10, -3 }, { 35895, 10, -4 }, { -43915, 10, -4 }, { 46627, 10, -4 }, { -27208, 10, -4 }, { -37249, 10, -4 }, { -47279, 10, -4 }, { 44468, 10, -4 }, { 2033, 10, -4 }, { 18927, 10, -4 }, { 14479, 10, -4 }, { 15923, 10, -4 }, { -16439, 10, -4 }, { 54352, 10, -4 }, { 36686, 10, -4 }, { -51894, 10, -4 }, { 55765, 10, -4 }, { -39876, 10, -4 }, { -57709, 10, -4 }, { 4204, 10, -3 }, { 46607, 10, -4 }, { 53158, 10, -4 } }, y { { -25679, 10, -4 }, { -21271, 10, -4 }, { -21502, 10, -4 }, { -5618, 10, -4 }, { 21768, 10, -4 }, { 17363, 10, -4 }, { 3054, 10, -4 }, { 2509, 10, -4 }, { 11324, 10, -4 }, { -4083, 10, -4 }, { 8814, 10, -4 }, { 6668, 10, -4 }, { 3768, 10, -4 }, { -17993, 10, -4 }, { -3022, 10, -4 }, { 202, 10, -2 }, { -2294, 10, -4 }, { -24053, 10, -4 }, { 82, 10, -3 }, { -16203, 10, -4 }, { -17587, 10, -4 }, { 2404, 10, -3 }, { 14351, 10, -4 }, { 24627, 10, -4 }, { 13208, 10, -4 }, { 16838, 10, -4 }, { 1406, 10, -4 }, { -24273, 10, -4 }, { 28119, 10, -4 }, { 3152, 10, -4 }, { -34883, 10, -4 }, { -6554, 10, -4 }, { -20935, 10, -4 }, { 34574, 10, -4 }, { 17344, 10, -4 }, { 35272, 10, -4 }, { 22678, 10, -4 }, { 22839, 10, -4 } }, z { { -1573, 10, -4 }, { -1299, 10, -3 }, { 874, 10, -3 }, { 7683, 10, -4 }, { -7944, 10, -4 }, { -609, 10, -4 }, { -2145, 10, -4 }, { 8419, 10, -4 }, { -2372, 10, -4 }, { 341, 10, -3 }, { 22018, 10, -4 }, { -157, 10, -3 }, { -805, 10, -4 }, { 3151, 10, -4 }, { -1394, 10, -4 }, { -1168, 10, -4 }, { -5276, 10, -4 }, { -1323, 10, -4 }, { -815, 10, -4 }, { -5536, 10, -4 }, { -1817, 10, -4 }, { -588, 10, -4 }, { -412, 10, -4 }, { -5085, 10, -4 }, { 25437, 10, -4 }, { 22071, 10, -4 }, { 29514, 10, -4 }, { 6441, 10, -4 }, { -1136, 10, -4 }, { -8694, 10, -4 }, { -1514, 10, -4 }, { -666, 10, -4 }, { -9014, 10, -4 }, { -239, 10, -4 }, { 47, 10, -4 }, { -4251, 10, -4 }, { -15649, 10, -4 }, { 1338, 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 "028A0B2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 843185, 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 { 25376, 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 { "10369192 42 17556272284635524008", "10616163 171 18412826888777506671", "11405975 8 18410573959735127536", "11578080 2 17774427399580982160", "12107183 9 17763748684880175952", "121448 382 16082208674243713928", "12596602 18 13613654316761708238", "12788726 201 17488469567935183584", "13140716 1 18337660937082149242", "13167823 11 18411138017494731446", "13583140 156 17632002165230039368", "13944108 23 16747885612824172685", "14790565 3 18194125105935810289", "15196674 1 18410012156200565294", "15238133 3 17131561522454121545", "15536298 74 18409449180836224700", "16752209 62 16629968715866756608", "17349148 13 13758064216924404117", "17492 89 18337392741775533055", "17804303 29 18272366439113897089", "17980427 23 17314795307528300348", "1813 80 17095528374496117156", "18186145 218 17022904545128754512", "19141452 34 18410856525580751229", "192875 21 12750941248537753683", "19591789 44 18047750399709735801", "20645477 70 18201441355027248886", "20691752 17 17168137949499525432", "21267235 1 18337118877649149747", "21618674 54 18410572920310837108", "221490 88 18409455803934199538", "22393880 68 18341060687570768476", "23175994 123 17275101691586481217", "23559900 14 18343015554656829656", "3004659 81 18193559974355235014", "335352 9 18266177219046063222", "34934 24 18260543437683091901", "350125 39 18340771434503431281", "4214541 1 18411137996051601853", "4280585 95 17766572253123106902", "474 4 17386294297745183212", "4921388 177 17386017186260053699", "5104073 3 18409729573169635920", "543358 83 18338239263213454370", "58051976 100 18410576154173375886", "59755656 520 15936703579491511930", "633830 44 17167870767947388900", "67856867 119 18408598185107140496", "77779 3 18410575080447375876", "7832392 63 18334857212248398764", "9709674 26 18335706086785624970", "9981440 41 17323529956152902244" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4495, 10, -1 }, { 1001, 10, -2 }, { 293, 10, -2 }, { 101, 10, -2 }, { 61, 10, -2 }, { 4, 10, -1 }, { -45, 10, -2 }, { -23, 10, -2 }, { 189, 10, -2 }, { -5, 10, -2 }, { 44, 10, -2 }, { 32, 10, -2 }, { -9, 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 { 986131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 10, -1 } } } } }, 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, 20, 5, 13, 18, 8, 26, 24, 11, 23, 17, 19, 12, 15, 4, 25, 21, 14, 27, 2, 9, 6, 7, 22, 3, 10, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.34", "10 -0.11", "12 0.12", "13 0.08", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 1.16", "22 -0.15", "23 -0.15", "24 0.28", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.29", "5 -0.57", "6 -0.36", "7 -0.14", "8 0.42", "9 0.58" } }, { 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 { 46, 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 5 acceptor", "1 6 acceptor", "4 4 7 8 9 rings", "6 10 13 14 17 18 20 rings", "6 12 15 16 19 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }