PC-Compounds ::= { { id { id cid 14899645 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16 }, aid2 { 14, 3, 4, 17, 18, 5, 19, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 10, 27, 28, 29, 11, 30, 12, 31, 13, 32, 13, 33, 14, 15, 16, 34, 35, 36 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -46962, 10, -4 }, { 39389, 10, -4 }, { 24713, 10, -4 }, { 48692, 10, -4 }, { 15434, 10, -4 }, { 63369, 10, -4 }, { 929, 10, -4 }, { 72655, 10, -4 }, { -6023, 10, -4 }, { -5239, 10, -4 }, { -19444, 10, -4 }, { -1866, 10, -3 }, { -25763, 10, -4 }, { -39756, 10, -4 }, { -45294, 10, -4 }, { -58041, 10, -4 }, { 41016, 10, -4 }, { 41813, 10, -4 }, { 23148, 10, -4 }, { 22256, 10, -4 }, { 46409, 10, -4 }, { 46913, 10, -4 }, { 17771, 10, -4 }, { 1718, 10, -3 }, { 6527, 10, -3 }, { 65653, 10, -4 }, { 83097, 10, -4 }, { 71233, 10, -4 }, { 70843, 10, -4 }, { -12, 10, -2 }, { 217, 10, -4 }, { -24683, 10, -4 }, { -23395, 10, -4 }, { -38801, 10, -4 }, { -61802, 10, -4 }, { -64991, 10, -4 } }, y { { -8056, 10, -4 }, { -3524, 10, -4 }, { -78, 10, -3 }, { 5849, 10, -4 }, { -10389, 10, -4 }, { 2889, 10, -4 }, { -7538, 10, -4 }, { 11963, 10, -4 }, { 1403, 10, -4 }, { -13892, 10, -4 }, { 4047, 10, -4 }, { -11246, 10, -4 }, { -2276, 10, -4 }, { 478, 10, -4 }, { 13991, 10, -4 }, { 1708, 10, -3 }, { -2281, 10, -4 }, { -13935, 10, -4 }, { -1765, 10, -4 }, { 9591, 10, -4 }, { 16261, 10, -4 }, { 4734, 10, -4 }, { -20765, 10, -4 }, { -9681, 10, -4 }, { 423, 10, -3 }, { -7556, 10, -4 }, { 9687, 10, -4 }, { 10607, 10, -4 }, { 22487, 10, -4 }, { 6336, 10, -4 }, { -2087, 10, -3 }, { 10836, 10, -4 }, { -16237, 10, -4 }, { 21602, 10, -4 }, { 26991, 10, -4 }, { 10004, 10, -4 } }, z { { -8565, 10, -4 }, { 3914, 10, -4 }, { 577, 10, -4 }, { -3801, 10, -4 }, { 8044, 10, -4 }, { -726, 10, -4 }, { 5101, 10, -4 }, { -8636, 10, -4 }, { 1311, 10, -3 }, { -5577, 10, -4 }, { 10383, 10, -4 }, { -8303, 10, -4 }, { -323, 10, -4 }, { -3166, 10, -4 }, { 269, 10, -4 }, { -2303, 10, -4 }, { 14688, 10, -4 }, { 1452, 10, -4 }, { -1024, 10, -3 }, { 3189, 10, -4 }, { -1213, 10, -4 }, { -14567, 10, -4 }, { 5329, 10, -4 }, { 18859, 10, -4 }, { 9987, 10, -4 }, { -3145, 10, -4 }, { -6275, 10, -4 }, { -19405, 10, -4 }, { -6227, 10, -4 }, { 21502, 10, -4 }, { -11866, 10, -4 }, { 17044, 10, -4 }, { -16718, 10, -4 }, { 4425, 10, -4 }, { 14, 10, -4 }, { -6681, 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 "00E359BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 305116, 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 { 25373, 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 { "10 15 13551474787365227900", "100836 57 18113339708833802204", "106641 1 15719684216469075417", "10730089 173 18412545392652987436", "10968037 39 17203611514568376020", "12236239 1 18409164407482730410", "12555020 224 14117511052097238581", "12670543 26 17275106089558911524", "12714333 28 18412825781144974856", "12954195 1 16128384722621128665", "13288520 33 11384110843642641889", "13668630 136 13183016319708970916", "13760787 19 18340196411244213395", "13862211 1 11455890261107042596", "14251752 14 18201999889780552830", "14251764 18 15936419965135517572", "14341114 176 14129057011485258598", "14911166 2 17203320101069069131", "15048467 5 18334292033581237285", "15183329 4 17774727476572416008", "15716309 27 9007054660625446368", "17834072 8 17418089914608853489", "17870717 6 16630531747255679958", "1813 80 10663828520223571442", "187816 3 17060338521891754442", "19784866 240 11959728287269606632", "200 152 13614526259731798010", "20281389 69 17675920989434625340", "20526848 3 18334017168195529708", "20645476 183 18342450469825737047", "20735858 18 13767931204460567705", "20871999 31 18130777997446914647", "21267235 1 17417808504758408839", "21637258 2 11095879341798074372", "22224240 67 15791734100845307681", "23379529 103 15335418217022954469", "23402539 116 17917987278428889700", "23402655 69 18272086071911798634", "23559900 14 16701729553803658634", "26918003 58 8790885189773042771", "2838139 119 18187080663416176332", "293599 30 18411135822708342802", "300161 21 18272367586408378210", "351380 3 10952052234780825020", "42 15 8214142971140989074", "465052 167 10303519641405283384", "542803 24 18114178640479624698", "59682541 35 14273750563630525813", "59682541 52 18059306357892970286", "59755656 520 17675922110305305194", "69474 34 14923947872716959342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3234, 10, -1 }, { 1594, 10, -2 }, { 14, 10, -1 }, { 102, 10, -2 }, { 2007, 10, -2 }, { 22, 10, -2 }, { 12, 10, -2 }, { 963, 10, -2 }, { -448, 10, -2 }, { -97, 10, -2 }, { -21, 10, -2 }, { -11, 10, -2 }, { -8, 10, -2 }, { -88, 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 { 647595, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1912, 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, 57, 38, 23, 6, 55, 52, 16, 62, 40, 4, 10, 58, 49, 36, 9, 29, 50, 42, 15, 2, 24, 26, 13, 39, 34, 54, 8, 60, 3, 31, 32, 30, 41, 51, 46, 27, 20, 17, 14, 33, 22, 56, 44, 19, 11, 25, 35, 7, 61, 45, 18, 21, 5, 12, 37, 53, 28, 59, 48, 47, 43 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.09", "14 0.47", "15 -0.14", "16 -0.3", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "5 0.14", "7 -0.14", "9 -0.15" } }, { 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 { "5", "1 1 acceptor", "1 16 hydrophobe", "1 8 hydrophobe", "5 2 3 4 5 6 hydrophobe", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 16, 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 1 } } }