PC-Compounds ::= { { id { id cid 5281617 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 7, 8, 14, 21, 11, 29, 9, 20, 33, 7, 9, 11, 13, 10, 12, 12, 16, 17, 15, 22, 14, 23, 15, 24, 18, 25, 19, 26, 20, 27, 20, 28, 30, 31, 32 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 559, 10, -4 }, { -4364, 10, -3 }, { -37681, 10, -4 }, { -12915, 10, -4 }, { 63667, 10, -4 }, { -18209, 10, -4 }, { -12926, 10, -4 }, { 9293, 10, -4 }, { -8976, 10, -4 }, { 23552, 10, -4 }, { -32036, 10, -4 }, { 5434, 10, -4 }, { -21465, 10, -4 }, { -35283, 10, -4 }, { -40554, 10, -4 }, { 331, 10, -2 }, { 27554, 10, -4 }, { 46569, 10, -4 }, { 41022, 10, -4 }, { 50529, 10, -4 }, { -37596, 10, -4 }, { 12272, 10, -4 }, { -16788, 10, -4 }, { -51333, 10, -4 }, { 304, 10, -2 }, { 20379, 10, -4 }, { 53875, 10, -4 }, { 44052, 10, -4 }, { -3083, 10, -3 }, { -31754, 10, -4 }, { -31725, 10, -4 }, { -45705, 10, -4 }, { 68823, 10, -4 } }, y { { -5915, 10, -4 }, { -23225, 10, -4 }, { 23843, 10, -4 }, { 32493, 10, -4 }, { -9807, 10, -4 }, { 949, 10, -3 }, { -3395, 10, -4 }, { 4847, 10, -4 }, { 20926, 10, -4 }, { 101, 10, -3 }, { 1146, 10, -3 }, { 1769, 10, -3 }, { -14415, 10, -4 }, { -12489, 10, -4 }, { 42, 10, -3 }, { 9588, 10, -4 }, { -11224, 10, -4 }, { 5956, 10, -4 }, { -14854, 10, -4 }, { -6265, 10, -4 }, { -36135, 10, -4 }, { 26074, 10, -4 }, { -24196, 10, -4 }, { 1859, 10, -4 }, { 19091, 10, -4 }, { -18081, 10, -4 }, { 12713, 10, -4 }, { -24379, 10, -4 }, { 30695, 10, -4 }, { -3825, 10, -3 }, { -37432, 10, -4 }, { -43485, 10, -4 }, { -2699, 10, -4 } }, z { { -295, 10, -4 }, { -1157, 10, -4 }, { 1001, 10, -4 }, { 1481, 10, -4 }, { -178, 10, -4 }, { 372, 10, -4 }, { -209, 10, -4 }, { 139, 10, -4 }, { 926, 10, -4 }, { 59, 10, -4 }, { 44, 10, -3 }, { 783, 10, -4 }, { -723, 10, -4 }, { -659, 10, -4 }, { -79, 10, -4 }, { -5452, 10, -4 }, { 5493, 10, -4 }, { -553, 10, -3 }, { 5414, 10, -4 }, { -98, 10, -4 }, { -1729, 10, -4 }, { 1402, 10, -4 }, { -1158, 10, -4 }, { -3, 10, -3 }, { -9982, 10, -4 }, { 9932, 10, -4 }, { -9898, 10, -4 }, { 9677, 10, -4 }, { 1302, 10, -4 }, { 7292, 10, -4 }, { -10884, 10, -4 }, { -2073, 10, -4 }, { -4363, 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 "0050975100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 731454, 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 { 40625, 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 { "10062212 137 18335138687367066427", "10319926 262 18198603481636373058", "10369192 42 17126740396417265552", "10411042 1 18267021850815665583", "10595046 47 18335142016536426628", "10616163 171 18411700958974710862", "11045515 52 18113334236729547693", "11046707 91 18413671322334048041", "12107183 9 17542500536218712706", "12236239 1 18040157301109718628", "12553582 1 18268419312476940871", "12788726 201 18262795164350172761", "13140716 1 18343303695207019193", "13167823 11 18407759240075262590", "13288520 33 18412265034040271478", "138480 1 16033237062578381329", "13911882 115 17846224328481681614", "14790565 3 17979922609978136217", "14866123 147 18411705400799115795", "15042514 8 18411704275005428713", "15196674 1 18410293627335930748", "15250474 111 18261662689186704850", "15352361 1 18338797930683983607", "17349148 13 17748826311290291856", "17492 89 17907294708876477311", "17804303 29 18343582949463903161", "18681886 176 18410572908243515386", "18927931 339 18411989052353424743", "19141452 34 18337675217711387981", "200 152 18260548931051329794", "20281475 54 18408885165387769228", "21054139 6 18187363247206566514", "21267235 1 18408893944337955979", "221490 88 18047193235182952291", "22950370 63 18338803428210376563", "2297311 6 18272098175604327628", "23402539 116 18409444769851694100", "23557571 272 18201443557902281900", "23559900 14 18341323431968767336", "3004659 81 18114175363219416486", "335352 9 18411135849512050365", "4214541 1 18409730629889916876", "465052 167 18126855017268811087", "474 4 17386299791472520068", "5104073 3 18342737429607170832", "5486654 36 18263655111920067627", "559249 180 18335135337292945866", "633830 44 16660651725974842284", "67856867 119 18334013930586806052", "7495541 125 17988921198112689792", "77779 3 18409731755408523878", "7970288 3 18196648712275197511", "9709674 26 18270403767771890446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 1117, 10, -2 }, { 306, 10, -2 }, { 66, 10, -2 }, { 1063, 10, -2 }, { 35, 10, -2 }, { 0, 10, 0 }, { 586, 10, -2 }, { 5, 10, -1 }, { -425, 10, -2 }, { -5, 10, -2 }, { 22, 10, -2 }, { 3, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 895418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2144, 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 { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.16", "10 0.03", "11 0.08", "12 -0.14", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "33 0.45", "4 -0.57", "5 -0.53", "6 0.09", "7 0.08", "8 0.05", "9 0.47" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 1 6 7 8 9 12 rings", "6 10 16 17 18 19 20 rings", "6 6 7 11 13 14 15 rings" } } }, count { heavy-atom 21, 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 21 } } }