PC-Compound ::= { id { id cid 7333 }, 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 }, element { n, n, n, 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, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 4, 10, 19, 7, 10, 10, 34, 35, 5, 8, 9, 11, 7, 14, 16, 15, 12, 20, 13, 21, 22, 23, 24, 13, 25, 26, 17, 27, 18, 28, 29, 30, 31, 18, 32, 33 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 12395, 10, -4 }, { -7139, 10, -4 }, { -7843, 10, -4 }, { 22815, 10, -4 }, { 35533, 10, -4 }, { -28932, 10, -4 }, { -21098, 10, -4 }, { 20291, 10, -4 }, { 4571, 10, -3 }, { -1323, 10, -4 }, { 38527, 10, -4 }, { 30469, 10, -4 }, { 43178, 10, -4 }, { -42824, 10, -4 }, { -27157, 10, -4 }, { -22675, 10, -4 }, { -48881, 10, -4 }, { -41047, 10, -4 }, { 15622, 10, -4 }, { 10693, 10, -4 }, { 55675, 10, -4 }, { 3156, 10, -3 }, { 37896, 10, -4 }, { 4862, 10, -3 }, { 2853, 10, -3 }, { 51109, 10, -4 }, { -49076, 10, -4 }, { -21144, 10, -4 }, { -14882, 10, -4 }, { -18304, 10, -4 }, { -29998, 10, -4 }, { -59697, 10, -4 }, { -45764, 10, -4 }, { -17941, 10, -4 }, { -2682, 10, -4 } }, y { { 10398, 10, -4 }, { -614, 10, -4 }, { 19757, 10, -4 }, { 1825, 10, -4 }, { 6853, 10, -4 }, { -7154, 10, -4 }, { -819, 10, -4 }, { -11835, 10, -4 }, { -177, 10, -3 }, { 9218, 10, -4 }, { 21433, 10, -4 }, { -20458, 10, -4 }, { -15426, 10, -4 }, { -7251, 10, -4 }, { 5419, 10, -4 }, { -13891, 10, -4 }, { -1011, 10, -4 }, { 5324, 10, -4 }, { 1914, 10, -3 }, { -1625, 10, -3 }, { 1977, 10, -4 }, { 2738, 10, -3 }, { 2454, 10, -3 }, { 23834, 10, -4 }, { -31105, 10, -4 }, { -22145, 10, -4 }, { -12129, 10, -4 }, { 10381, 10, -4 }, { -20878, 10, -4 }, { -6475, 10, -4 }, { -19694, 10, -4 }, { -1081, 10, -4 }, { 10183, 10, -4 }, { 2066, 10, -3 }, { 26986, 10, -4 } }, z { { 6216, 10, -4 }, { -1994, 10, -4 }, { 10582, 10, -4 }, { 2081, 10, -4 }, { -695, 10, -4 }, { 6546, 10, -4 }, { -3102, 10, -4 }, { 772, 10, -4 }, { -4772, 10, -4 }, { 4424, 10, -4 }, { 618, 10, -4 }, { -3303, 10, -4 }, { -6076, 10, -4 }, { 5284, 10, -4 }, { -14009, 10, -4 }, { 18319, 10, -4 }, { -5623, 10, -4 }, { -15268, 10, -4 }, { 10249, 10, -4 }, { 3234, 10, -4 }, { -6959, 10, -4 }, { -5384, 10, -4 }, { 11098, 10, -4 }, { -2905, 10, -4 }, { -4224, 10, -4 }, { -9225, 10, -4 }, { 12717, 10, -4 }, { -21585, 10, -4 }, { 15096, 10, -4 }, { 25081, 10, -4 }, { 24038, 10, -4 }, { -6604, 10, -4 }, { -2376, 10, -3 }, { 10476, 10, -4 }, { 15478, 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 "00001CA500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 660177, 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 { 25429, 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 { "10498660 4 16950550048602242821", "11471102 20 18341612637843840832", "12173636 292 16951109691578655919", "12236239 1 16917350351010200431", "12553582 1 17846495928779419350", "12596602 18 16271919445651028266", "13544592 145 18041279885233327803", "13760787 5 18060138747301156901", "14251757 17 18186801361687142379", "14386348 63 18334298681689549155", "14573314 32 18259982656798528997", "15188451 53 14476659911350731677", "15375358 24 18260263083423463034", "15375462 189 17704354381228910496", "15635459 17 18409735040869218402", "15961568 22 16805889627498263324", "1813 80 17489318485385249756", "18186145 218 18040152890051672617", "200 152 18131068212349347328", "20279233 1 18186803586353730834", "20281475 54 17989200469011437613", "20325693 3 17240485793316992095", "20645477 56 17530681009416131285", "20645477 70 18342739611371493806", "20871999 31 17968096374240518213", "21033650 10 15937257660279275684", "21065201 7 17167859768330188346", "22646028 1 16630522938335842999", "22646028 28 17846497010884500110", "23175994 123 18411140247142258405", "23526113 38 18335978757232028849", "23557571 272 17675924308906229692", "23559900 14 18113616777221624442", "23596394 208 18333448720978900790", "26918003 58 18408040710682984186", "2871803 45 18410294675323736254", "312423 11 18059308577763229552", "3472631 163 16008749112876254775", "465052 167 17703791448481972887", "474 4 16986292040722308192", "4921388 177 16950295013386326803", "5281201 14 18259704488799177188", "573450 72 15913610562389953415", "59682541 52 18056734591431360629", "960060 61 18272362083637517541", "9709674 26 18187086212508381283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35549, 10, -2 }, { 1056, 10, -2 }, { 184, 10, -2 }, { 123, 10, -2 }, { 24, 10, -2 }, { 9, 10, -2 }, { -6, 10, -2 }, { -111, 10, -2 }, { 266, 10, -2 }, { -18, 10, -1 }, { -31, 10, -2 }, { 122, 10, -2 }, { -4, 10, -2 }, { 136, 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 { 756545, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 196, 10, 0 } } } } }, 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 { 3, 10, 22, 25, 12, 29, 17, 8, 15, 27, 11, 7, 9, 23, 13, 26, 20, 6, 18, 28, 5, 19, 21, 1, 14, 24, 2, 16, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.55", "10 0.55", "11 0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 0.4", "2 -0.63", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.85", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "4 0.1", "5 -0.14", "6 -0.14", "7 0.18", "8 -0.15", "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 1 donor", "1 3 donor", "4 1 2 3 10 cation", "6 4 5 8 9 12 13 rings", "6 6 7 14 15 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 2 } }