PC-Compounds ::= { { id { id cid 5382687 }, 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, c, c, 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, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 5, 6, 22, 7, 13, 4, 5, 8, 6, 9, 7, 10, 14, 13, 23, 11, 24, 12, 25, 12, 26, 27, 28, 15, 29, 16, 30, 17, 18, 19, 31, 20, 32, 21, 33, 21, 34, 35 }, order { single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 29, right 15, rtop 30, rbottom 16, parity opposite, type planar } }, 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 { { 14847, 10, -4 }, { -771, 10, -4 }, { 23917, 10, -4 }, { 34432, 10, -4 }, { 11843, 10, -4 }, { 28462, 10, -4 }, { -438, 10, -4 }, { 23525, 10, -4 }, { 48517, 10, -4 }, { 35865, 10, -4 }, { 56053, 10, -4 }, { 49798, 10, -4 }, { 10915, 10, -4 }, { -12861, 10, -4 }, { -25299, 10, -4 }, { -37955, 10, -4 }, { -38019, 10, -4 }, { -49547, 10, -4 }, { -5, 10, 0 }, { -61529, 10, -4 }, { -61754, 10, -4 }, { 8067, 10, -4 }, { 32519, 10, -4 }, { 53541, 10, -4 }, { 31001, 10, -4 }, { 66904, 10, -4 }, { 55835, 10, -4 }, { 9881, 10, -4 }, { -11823, 10, -4 }, { -26388, 10, -4 }, { -29176, 10, -4 }, { -49533, 10, -4 }, { -50194, 10, -4 }, { -70684, 10, -4 }, { -71086, 10, -4 } }, y { { -978, 10, -3 }, { 23613, 10, -4 }, { 10592, 10, -4 }, { 897, 10, -4 }, { 3616, 10, -4 }, { -11712, 10, -4 }, { 10094, 10, -4 }, { 24616, 10, -4 }, { 1697, 10, -4 }, { -23582, 10, -4 }, { -10086, 10, -4 }, { -22529, 10, -4 }, { 30416, 10, -4 }, { 2684, 10, -4 }, { 8151, 10, -4 }, { 609, 10, -4 }, { -12688, 10, -4 }, { 6962, 10, -4 }, { -19826, 10, -4 }, { -176, 10, -4 }, { -1357, 10, -3 }, { -17269, 10, -4 }, { 30665, 10, -4 }, { 11326, 10, -4 }, { -33276, 10, -4 }, { -9505, 10, -4 }, { -31562, 10, -4 }, { 41219, 10, -4 }, { -8109, 10, -4 }, { 18978, 10, -4 }, { -17899, 10, -4 }, { 17386, 10, -4 }, { -3024, 10, -3 }, { 4694, 10, -4 }, { -19124, 10, -4 } }, z { { -26, 10, -3 }, { 98, 10, -3 }, { 28, 10, -3 }, { -145, 10, -4 }, { 2, 10, -2 }, { -471, 10, -4 }, { 549, 10, -4 }, { 727, 10, -4 }, { -28, 10, -3 }, { -924, 10, -4 }, { -734, 10, -4 }, { -1048, 10, -4 }, { 1055, 10, -4 }, { 46, 10, -3 }, { 413, 10, -4 }, { 127, 10, -4 }, { 4019, 10, -4 }, { -4021, 10, -4 }, { 3755, 10, -4 }, { -4284, 10, -4 }, { -397, 10, -4 }, { -419, 10, -4 }, { 813, 10, -4 }, { -37, 10, -4 }, { -1171, 10, -4 }, { -84, 10, -3 }, { -1398, 10, -4 }, { 1408, 10, -4 }, { 105, 10, -4 }, { 456, 10, -4 }, { 7543, 10, -4 }, { -7093, 10, -4 }, { 6832, 10, -4 }, { -7517, 10, -4 }, { -59, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0052221F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 563916, 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 { 35708, 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 { "10411042 1 18339361851958948556", "10835480 77 18410002252417983117", "11796584 16 17458346350958515730", "11963148 33 18411132516265345398", "12107183 9 18198353866627168385", "12236239 1 17846780715281527169", "12516196 113 18341891883241992544", "12596602 18 17131835382237629339", "13167823 11 18411979200399891975", "13402501 40 18407761430387582539", "13533116 47 18270963561335558937", "13544653 18 18335428936809150896", "13685833 64 18408889542555620899", "13740256 8 18409731750659921407", "13862211 1 18409448047186294290", "13911852 28 18268427945255678374", "13955234 65 18127127695777901480", "14341114 176 18411985784347217505", "14790565 3 17400364941430474876", "14866123 147 18051978009350520953", "15183329 4 18261386707857403681", "15188451 53 15625643017326261293", "15196674 1 18410575080378667635", "15352361 1 18410575063278004211", "15927050 60 17766558324453773564", "17492 89 18193839465035806467", "17844677 252 18411425029396780761", "17857418 61 18412545414217202339", "18222031 100 18412544293188345480", "19784866 240 18341619196063859481", "200 152 18201719552980822729", "20028762 73 18201998837008242054", "20261772 1 17989481922682513478", "20374829 77 18260827077328165803", "20567600 70 18408601478835490210", "20645477 70 18335136531209289209", "21033650 10 16515677798354716293", "21065198 57 18337953506418275497", "21267235 1 18412833473035879998", "221357 26 18334853914161492573", "221490 88 18263650717587995411", "2215653 11 18335975420538376671", "22393880 68 18040423413600393259", "22950370 63 18411142394198274700", "23522609 53 18122378776193050461", "23559900 14 18409441527557853289", "239999 70 18261671562430018650", "249999 5 18199743829481500312", "2871803 45 18188209810534143450", "3004659 81 18186518804178160706", "314194 84 18272366486005408439", "329604 57 18335704914549398356", "335352 9 18410292476780626437", "3421961 26 18412823616223365168", "3882209 13 17036095158563774619", "4015057 19 18339916147706281833", "4073 2 18114185297684403523", "4214541 1 18410011027441882845", "46194498 28 17604148224157369397", "465052 167 18272936011838590294", "5104073 3 18201152140466788752", "559249 180 18341048524381537257", "5718773 13 18192427477468511066", "59682541 35 18272356582913234666", "77188 2 18411982442916357100", "7970288 3 18338514110771745586", "8863177 126 18042980946271528259", "960060 61 17894919537315481030", "9709674 26 18189619530760114283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42221, 10, -2 }, { 1477, 10, -2 }, { 276, 10, -2 }, { 64, 10, -2 }, { 1335, 10, -2 }, { 86, 10, -2 }, { 0, 10, 0 }, { -934, 10, -2 }, { 9, 10, -1 }, { -209, 10, -2 }, { -13, 10, -2 }, { 16, 10, -2 }, { -2, 10, -2 }, { 49, 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 { 952468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2225, 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 "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 0.03", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.16", "14 -0.18", "15 -0.18", "16 0.03", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 0.27", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "5 -0.15", "6 -0.15", "7 0.34", "8 -0.15", "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 { 2, 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 { "7", "1 1 cation", "1 1 donor", "1 2 acceptor", "5 1 3 4 5 6 rings", "6 16 17 18 19 20 21 rings", "6 2 3 5 7 8 13 rings", "6 4 6 9 10 11 12 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }