PC-Compounds ::= { { id { id cid 65742 }, 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 { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 11, 30, 14, 16, 15, 17, 5, 7, 13, 6, 10, 18, 9, 11, 8, 19, 20, 9, 21, 22, 12, 23, 24, 25, 14, 15, 26, 27, 28, 29, 15, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 10, below 18, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 1045, 10, -4 }, { 26749, 10, -4 }, { 32156, 10, -4 }, { -32051, 10, -4 }, { -21815, 10, -4 }, { -7364, 10, -4 }, { -28408, 10, -4 }, { -15628, 10, -4 }, { -4457, 10, -4 }, { -23457, 10, -4 }, { 3306, 10, -4 }, { 8854, 10, -4 }, { -45282, 10, -4 }, { 16529, 10, -4 }, { 19306, 10, -4 }, { 36416, 10, -4 }, { 34103, 10, -4 }, { -23541, 10, -4 }, { -36329, 10, -4 }, { -27163, 10, -4 }, { -17225, 10, -4 }, { -1294, 10, -3 }, { -17293, 10, -4 }, { -20861, 10, -4 }, { -33724, 10, -4 }, { 10367, 10, -4 }, { -4887, 10, -3 }, { -45297, 10, -4 }, { -52715, 10, -4 }, { 9608, 10, -4 }, { 39819, 10, -4 }, { 32253, 10, -4 }, { 45065, 10, -4 }, { 30465, 10, -4 }, { 29823, 10, -4 }, { 44905, 10, -4 } }, y { { 24887, 10, -4 }, { 16028, 10, -4 }, { -10811, 10, -4 }, { -2725, 10, -4 }, { 779, 10, -3 }, { 2733, 10, -4 }, { -15588, 10, -4 }, { -20867, 10, -4 }, { -10948, 10, -4 }, { 18688, 10, -4 }, { 11676, 10, -4 }, { -15358, 10, -4 }, { 132, 10, -3 }, { 7201, 10, -4 }, { -6301, 10, -4 }, { 17079, 10, -4 }, { -24806, 10, -4 }, { 12167, 10, -4 }, { -22981, 10, -4 }, { -14607, 10, -4 }, { -22875, 10, -4 }, { -3034, 10, -3 }, { 27525, 10, -4 }, { 1481, 10, -3 }, { 22439, 10, -4 }, { -26019, 10, -4 }, { 10406, 10, -4 }, { 3022, 10, -4 }, { -642, 10, -3 }, { 29356, 10, -4 }, { 2747, 10, -3 }, { 14483, 10, -4 }, { 1078, 10, -3 }, { -28061, 10, -4 }, { -30664, 10, -4 }, { -26596, 10, -4 } }, z { { 5142, 10, -4 }, { 4387, 10, -4 }, { 539, 10, -4 }, { -1941, 10, -4 }, { 526, 10, -4 }, { 545, 10, -4 }, { 4114, 10, -4 }, { -2323, 10, -4 }, { -84, 10, -3 }, { -10244, 10, -4 }, { 2492, 10, -4 }, { -1015, 10, -4 }, { 2966, 10, -4 }, { 2477, 10, -4 }, { 628, 10, -4 }, { -6037, 10, -4 }, { -1419, 10, -4 }, { 10458, 10, -4 }, { 2384, 10, -4 }, { 14986, 10, -4 }, { -12989, 10, -4 }, { 2503, 10, -4 }, { -8488, 10, -4 }, { -20172, 10, -4 }, { -10776, 10, -4 }, { -2365, 10, -4 }, { -1947, 10, -4 }, { 13794, 10, -4 }, { 728, 10, -4 }, { 6309, 10, -4 }, { -6433, 10, -4 }, { -15834, 10, -4 }, { -3778, 10, -4 }, { -11225, 10, -4 }, { 6788, 10, -4 }, { -1294, 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 "000100CE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 661063, 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 { 30472, 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 { "10608611 8 18408880728749888517", "10967382 1 18411699910865098794", "10980938 120 18339923813484517866", "1100329 8 16249971716297351099", "11132069 177 18339637970341470441", "11471102 20 18412541020502399965", "12032990 46 18339645533837076155", "13140716 1 18411979126836835154", "13380535 21 18338520845047480114", "14178342 30 17983275312629590882", "15196674 1 18410856568857595083", "15219456 202 18408880728871168829", "15375462 6 18335702766733388916", "15442244 35 18340770338453100138", "15536298 74 18342739628603921826", "15775835 57 18339366369700177981", "16945 1 18124023791647700507", "17804303 29 18337395920103702959", "17844478 74 18187088364603228249", "18186145 218 18339080389044363092", "19591789 44 18410294670992157531", "20588541 1 18337391668228322729", "20645477 70 18412260627652180991", "21267235 1 18339370685963430114", "21501502 16 18340483460460583847", "221490 88 18336272292414083378", "2334 1 18411696629689536642", "23366157 5 18040715875187758450", "23402539 116 18057591088897570823", "23463225 33 18411981343050515450", "23559900 14 18268986480747525850", "238 59 17033552031165147973", "2748010 2 18411694387589838750", "335352 9 18123187900796448095", "34934 24 18270396208549938112", "350125 39 18337397015557811613", "45790113 53 18337951190781939639", "5104073 3 18410858772096775571", "5255222 1 18268983370468270185", "53812653 166 18199746015144593336", "58051976 378 18338515347716539204", "63268167 104 18341335586314323235", "69090 78 18341324548617851703", "7364860 26 18413951689821216954", "8809292 202 18334299742873687875", "9709674 26 18408887364453638579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32726, 10, -2 }, { 654, 10, -2 }, { 267, 10, -2 }, { 74, 10, -2 }, { 91, 10, -2 }, { 9, 10, -2 }, { -7, 10, -2 }, { 42, 10, -2 }, { -2, 10, -1 }, { -133, 10, -2 }, { -16, 10, -2 }, { 11, 10, -2 }, { -17, 10, -2 }, { 29, 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 { 687589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1866, 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 { 3, 7, 5, 4, 2, 8, 6, 1, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.53", "11 0.08", "12 -0.15", "13 0.27", "14 0.08", "15 0.08", "16 0.28", "17 0.28", "2 -0.36", "26 0.15", "3 -0.36", "30 0.45", "4 -0.81", "5 0.41", "6 -0.14", "7 0.27", "8 0.14", "9 -0.14" } }, { 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 { 28, 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 4 5 6 7 8 9 rings", "6 6 9 11 12 14 15 rings" } } }, count { heavy-atom 17, 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 9 } } }