PC-Compounds ::= { { id { id cid 9072283 }, 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 { o, o, o, o, o, n, n, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 23, 23, 23 }, aid2 { 10, 11, 20, 23, 21, 32, 22, 7, 10, 11, 15, 24, 9, 10, 12, 11, 13, 16, 25, 17, 26, 15, 18, 19, 27, 17, 28, 29, 20, 30, 21, 31, 22, 22, 33, 34, 35 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 18, lbottom 19, right 15, rtop 7, rbottom 27, parity any, 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 { { 21279, 10, -4 }, { 20149, 10, -4 }, { -49698, 10, -4 }, { -43587, 10, -4 }, { -59413, 10, -4 }, { 16985, 10, -4 }, { 3808, 10, -4 }, { 37769, 10, -4 }, { 37431, 10, -4 }, { 24366, 10, -4 }, { 23803, 10, -4 }, { 49303, 10, -4 }, { 48608, 10, -4 }, { -19028, 10, -4 }, { -5778, 10, -4 }, { 60747, 10, -4 }, { 60403, 10, -4 }, { -27761, 10, -4 }, { -24801, 10, -4 }, { -4108, 10, -3 }, { -38089, 10, -4 }, { -47236, 10, -4 }, { -4818, 10, -3 }, { 1449, 10, -4 }, { 49582, 10, -4 }, { 48359, 10, -4 }, { -1496, 10, -4 }, { 70068, 10, -4 }, { 69464, 10, -4 }, { -23191, 10, -4 }, { -18361, 10, -4 }, { -36372, 10, -4 }, { -38992, 10, -4 }, { -56583, 10, -4 }, { -48471, 10, -4 } }, y { { -1543, 10, -4 }, { 9052, 10, -4 }, { -19883, 10, -4 }, { 27304, 10, -4 }, { 5207, 10, -4 }, { 4653, 10, -4 }, { 7763, 10, -4 }, { -1823, 10, -4 }, { 1361, 10, -4 }, { 328, 10, -4 }, { 5611, 10, -4 }, { -6187, 10, -4 }, { 324, 10, -4 }, { 128, 10, -4 }, { -1539, 10, -4 }, { -7298, 10, -4 }, { -4079, 10, -4 }, { -11031, 10, -4 }, { 13113, 10, -4 }, { -9571, 10, -4 }, { 1501, 10, -3 }, { 3676, 10, -4 }, { -30577, 10, -4 }, { 17325, 10, -4 }, { -8667, 10, -4 }, { 279, 10, -3 }, { -11264, 10, -4 }, { -10698, 10, -4 }, { -5048, 10, -4 }, { -20577, 10, -4 }, { 21495, 10, -4 }, { 3354, 10, -3 }, { -36221, 10, -4 }, { -37442, 10, -4 }, { -27128, 10, -4 } }, z { { 23886, 10, -4 }, { -21328, 10, -4 }, { -6817, 10, -4 }, { 5565, 10, -4 }, { -756, 10, -4 }, { 1583, 10, -4 }, { 264, 10, -3 }, { 6706, 10, -4 }, { -686, 10, -3 }, { 1228, 10, -3 }, { -10258, 10, -4 }, { 12884, 10, -4 }, { -14874, 10, -4 }, { -334, 10, -4 }, { -173, 10, -4 }, { 4933, 10, -4 }, { -8797, 10, -4 }, { -3577, 10, -4 }, { 2743, 10, -4 }, { -3779, 10, -4 }, { 2651, 10, -4 }, { -642, 10, -4 }, { 2323, 10, -4 }, { 4929, 10, -4 }, { 23429, 10, -4 }, { -25423, 10, -4 }, { -2511, 10, -4 }, { 9375, 10, -4 }, { -14723, 10, -4 }, { -6013, 10, -4 }, { 517, 10, -3 }, { 7473, 10, -4 }, { 416, 10, -4 }, { 88, 10, -3 }, { 12727, 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 "008A6E9B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 690872, 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 { 45772, 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 17203313530238689402", "10595046 47 18334861653539689724", "10688039 33 16558753390912349024", "10693767 8 17386275495064450050", "10912923 1 18113620088404052208", "11315181 36 18408604772742921073", "11545043 162 18060416928148682539", "11796584 16 18129385912921326230", "12107183 9 17686613541828800464", "12236239 1 18040436581247390676", "12596602 18 18261954149645191652", "12616971 3 17821736039492669429", "13583140 156 17417805132501914047", "13590594 115 17458347399242409212", "13760787 5 17022625264943707156", "13782708 43 17561081444730021527", "14294032 229 18265329501079808565", "14386348 63 17275106115249756516", "15183329 4 17967249797690234334", "15788980 27 18409171012846753128", "17834072 33 18113618997382034844", "17844677 252 18272089430492081744", "18927931 339 18273214223083215631", "19489759 90 18201436961244056181", "200 152 17240198824486396109", "20645477 70 15719666581127259888", "21033648 144 16950568851668390718", "21033648 29 16773501192623162017", "21033650 10 18122372119499526868", "21054139 6 18040992977439856570", "21065201 7 18272646831510942537", "21267235 1 18338519746564714827", "21641784 216 15213591014484969926", "21792961 116 16988571161439796700", "220451 1 18259988154114132970", "2297311 6 18272655658148822457", "2303208 19 17418102022364325806", "23081809 10 17967535666687078600", "23402539 116 18409165506493133541", "23522609 53 17896344457557975884", "23557571 272 18060145297327126605", "23559900 14 18271800272241020969", "23569914 152 14785394972116797210", "24771293 8 17749392611820007604", "26918003 58 16128655262394902999", "29717793 49 18040998423716447790", "3004659 81 18408608076121164348", "314194 84 17240479187472493010", "4214541 1 18342175553263775329", "5104073 3 18200316640542053281", "542803 24 18040437667911059264", "559249 180 18407755937482899327", "59755656 215 18272088262609247231", "59755656 520 16660366987434644291", "67856867 119 18263083373878346844", "7495541 125 17775002431672895936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43402, 10, -2 }, { 1578, 10, -2 }, { 185, 10, -2 }, { 138, 10, -2 }, { 132, 10, -2 }, { 59, 10, -2 }, { -11, 10, -2 }, { 379, 10, -2 }, { 98, 10, -2 }, { -457, 10, -2 }, { -11, 10, -2 }, { 206, 10, -2 }, { -7, 10, -2 }, { -112, 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 { 958054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2331, 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 { 1, 12, 14, 17, 20, 7, 18, 9, 8, 11, 15, 2, 13, 3, 4, 19, 5, 10, 6, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.54", "11 0.54", "12 -0.15", "13 -0.15", "15 -0.05", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 0.09", "22 0.54", "23 0.28", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.45", "4 -0.53", "5 -0.57", "6 -0.1", "7 -0.52", "8 0.09", "9 0.09" } }, { 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 { 32, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "5 6 8 9 10 11 rings", "6 14 18 19 20 21 22 rings", "6 8 9 12 13 16 17 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 10 } } }