PC-Compounds ::= { { id { id cid 197183 }, 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 }, element { o, o, 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 } }, 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, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 10, 40, 11, 41, 4, 5, 18, 19, 6, 20, 21, 7, 22, 23, 8, 24, 25, 10, 11, 16, 26, 27, 12, 13, 14, 13, 14, 15, 28, 29, 30, 31, 17, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41 }, conformers { { x { { -2084, 10, -4 }, { -2071, 10, -4 }, { 21633, 10, -4 }, { 36463, 10, -4 }, { 12766, 10, -4 }, { 45345, 10, -4 }, { -1876, 10, -4 }, { 60165, 10, -4 }, { -28858, 10, -4 }, { -8536, 10, -4 }, { -8529, 10, -4 }, { -43345, 10, -4 }, { -22087, 10, -4 }, { -22081, 10, -4 }, { -45579, 10, -4 }, { 69022, 10, -4 }, { -60349, 10, -4 }, { 19588, 10, -4 }, { 19268, 10, -4 }, { 3858, 10, -3 }, { 38831, 10, -4 }, { 15227, 10, -4 }, { 15074, 10, -4 }, { 43073, 10, -4 }, { 43126, 10, -4 }, { 62555, 10, -4 }, { 62394, 10, -4 }, { -48271, 10, -4 }, { -48244, 10, -4 }, { -27313, 10, -4 }, { -2737, 10, -3 }, { -40609, 10, -4 }, { -41013, 10, -4 }, { 79575, 10, -4 }, { 6711, 10, -3 }, { 67265, 10, -4 }, { -65129, 10, -4 }, { -65567, 10, -4 }, { -61614, 10, -4 }, { 7494, 10, -4 }, { -8355, 10, -4 } }, y { { -25118, 10, -4 }, { 22228, 10, -4 }, { -47, 10, -4 }, { -1005, 10, -4 }, { -2024, 10, -4 }, { 1305, 10, -4 }, { -1454, 10, -4 }, { 681, 10, -4 }, { -401, 10, -4 }, { -1312, 10, -3 }, { 10734, 10, -4 }, { 165, 10, -4 }, { -1259, 10, -3 }, { 11262, 10, -4 }, { 2579, 10, -4 }, { 331, 10, -3 }, { 3494, 10, -4 }, { 9744, 10, -4 }, { -7569, 10, -4 }, { -1088, 10, -3 }, { 6436, 10, -4 }, { -11374, 10, -4 }, { 5736, 10, -4 }, { 11102, 10, -4 }, { -6241, 10, -4 }, { -9178, 10, -4 }, { 8098, 10, -4 }, { -9166, 10, -4 }, { 8091, 10, -4 }, { -21713, 10, -4 }, { 20762, 10, -4 }, { 1186, 10, -3 }, { -5527, 10, -4 }, { 2802, 10, -4 }, { 13244, 10, -4 }, { -412, 10, -3 }, { 11764, 10, -4 }, { -5767, 10, -4 }, { 52, 10, -2 }, { -23868, 10, -4 }, { 29642, 10, -4 } }, z { { -499, 10, -3 }, { -12597, 10, -4 }, { -62, 10, -4 }, { -3693, 10, -4 }, { -12375, 10, -4 }, { 8543, 10, -4 }, { -8844, 10, -4 }, { 4856, 10, -4 }, { -2335, 10, -4 }, { -532, 10, -3 }, { -9156, 10, -4 }, { 1161, 10, -4 }, { -2053, 10, -4 }, { -5888, 10, -4 }, { 16167, 10, -4 }, { 1693, 10, -3 }, { 19657, 10, -4 }, { 4453, 10, -4 }, { 7566, 10, -4 }, { -7967, 10, -4 }, { -11397, 10, -4 }, { -17554, 10, -4 }, { -19796, 10, -4 }, { 12922, 10, -4 }, { 16187, 10, -4 }, { 702, 10, -4 }, { -2902, 10, -4 }, { -1869, 10, -4 }, { -4645, 10, -4 }, { 727, 10, -4 }, { -6085, 10, -4 }, { 19248, 10, -4 }, { 21977, 10, -4 }, { 14072, 10, -4 }, { 21112, 10, -4 }, { 24775, 10, -4 }, { 1431, 10, -3 }, { 17044, 10, -4 }, { 30393, 10, -4 }, { -4147, 10, -4 }, { -12224, 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 "0003023F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 244685, 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 { 30447, 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 13686005545255697866", "106641 1 18340210782135818195", "11132069 177 18410858750373921335", "117890 112 17060341820853717346", "11796584 16 15719397244097373403", "12236239 1 16877942728920653700", "12633257 1 18271523186699579896", "13140716 1 18192446366591227439", "13257819 101 15554453942310528689", "13288520 33 14634868647881837163", "13540713 4 18046912567844534679", "13540713 5 18048326836140009559", "13668630 136 15068613856774421600", "14341114 176 18409161109491088016", "15048467 5 16988846068240393457", "15209294 21 17988373576718069657", "16945 1 18335719234365982895", "17834072 8 11312053244692561850", "17870717 6 8574433192341956208", "1813 80 16515685486551761678", "187816 3 9871750199774416534", "19784866 240 14779553378369454602", "200 152 14273450367064886684", "20526848 3 15985391079160143880", "20645477 56 18340758296029433972", "20735858 18 18410863166075210955", "21637258 2 15502657139131033321", "22182313 1 18118975693874206095", "22224240 67 18343304764896332507", "2297311 6 18335707109741884540", "23379529 103 11676892167200036849", "23402539 116 18339910597664465798", "23845131 108 17402055491602331569", "25147074 1 18120947354382667063", "26918003 58 16805319989657651397", "2748010 2 17974862670604253111", "2838139 119 15626223485718365281", "2916195 48 17418379082082871227", "300161 21 13110956540539744396", "33382 64 15068624889643746929", "465052 167 16371021723034049891", "5104073 3 18265057018687578920", "58807428 26 18410016524309425463", "69474 34 18413105091094827456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 1397, 10, -2 }, { 156, 10, -2 }, { 146, 10, -2 }, { 1539, 10, -2 }, { 73, 10, -2 }, { -21, 10, -2 }, { 1248, 10, -2 }, { 12, 10, -1 }, { -63, 10, -2 }, { 21, 10, -2 }, { -65, 10, -2 }, { -63, 10, -2 }, { -2, 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 { 672476, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2011, 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, 41, 42, 50, 33, 10, 28, 40, 36, 45, 8, 29, 16, 32, 52, 25, 18, 35, 48, 14, 30, 46, 34, 31, 21, 2, 13, 24, 9, 38, 27, 23, 49, 17, 22, 39, 51, 20, 44, 3, 12, 19, 7, 47, 26, 11, 4, 15, 43, 6, 37, 5 } } } } }, 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", "10 0.08", "11 0.08", "12 0.14", "13 -0.15", "14 -0.15", "2 -0.53", "30 0.15", "31 0.15", "40 0.45", "41 0.45", "5 0.14", "7 -0.14", "9 -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 { "6", "1 1 donor", "1 16 hydrophobe", "1 17 hydrophobe", "1 2 donor", "5 3 4 5 6 8 hydrophobe", "6 7 9 10 11 13 14 rings" } } }, count { heavy-atom 17, 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 10 } } }