PC-Compounds ::= { { id { id cid 8901476 }, 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 { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 23, 23, 23 }, aid2 { 3, 4, 7, 10, 14, 20, 13, 22, 12, 13, 14, 19, 22, 23, 33, 11, 15, 13, 16, 14, 24, 25, 17, 26, 18, 27, 18, 28, 29, 20, 21, 22, 30, 31, 32, 34, 35, 36 }, order { double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 21531, 10, -4 }, { -21411, 10, -4 }, { 13958, 10, -4 }, { 28883, 10, -4 }, { 11888, 10, -4 }, { -52551, 10, -4 }, { 12223, 10, -4 }, { -16169, 10, -4 }, { -45788, 10, -4 }, { 3228, 10, -3 }, { 28723, 10, -4 }, { 554, 10, -4 }, { 16812, 10, -4 }, { -12016, 10, -4 }, { 43111, 10, -4 }, { 36133, 10, -4 }, { 50624, 10, -4 }, { 47172, 10, -4 }, { -27945, 10, -4 }, { -32365, 10, -4 }, { -34598, 10, -4 }, { -43911, 10, -4 }, { -57139, 10, -4 }, { 2322, 10, -4 }, { -465, 10, -4 }, { 45754, 10, -4 }, { 33563, 10, -4 }, { 59247, 10, -4 }, { 53176, 10, -4 }, { -3547, 10, -3 }, { -44613, 10, -4 }, { -28911, 10, -4 }, { -38929, 10, -4 }, { -58579, 10, -4 }, { -66029, 10, -4 }, { -55252, 10, -4 } }, y { { 15125, 10, -4 }, { -5967, 10, -4 }, { 19751, 10, -4 }, { 23965, 10, -4 }, { -1928, 10, -3 }, { -627, 10, -4 }, { 394, 10, -3 }, { 18151, 10, -4 }, { -18623, 10, -4 }, { 2484, 10, -4 }, { -996, 10, -3 }, { 8694, 10, -4 }, { -9648, 10, -4 }, { 8259, 10, -4 }, { 4264, 10, -4 }, { -21223, 10, -4 }, { -7054, 10, -4 }, { -19683, 10, -4 }, { 14288, 10, -4 }, { 1561, 10, -4 }, { 23968, 10, -4 }, { -5486, 10, -4 }, { -26897, 10, -4 }, { 19006, 10, -4 }, { 2827, 10, -4 }, { 13998, 10, -4 }, { -31004, 10, -4 }, { -613, 10, -3 }, { -28353, 10, -4 }, { 19917, 10, -4 }, { 26411, 10, -4 }, { 33304, 10, -4 }, { -22461, 10, -4 }, { -26837, 10, -4 }, { -22826, 10, -4 }, { -37068, 10, -4 } }, z { { 1481, 10, -4 }, { 10356, 10, -4 }, { -9945, 10, -4 }, { 10263, 10, -4 }, { 15678, 10, -4 }, { -12691, 10, -4 }, { 10685, 10, -4 }, { 2672, 10, -4 }, { -119, 10, -4 }, { -3825, 10, -4 }, { 1374, 10, -4 }, { 18248, 10, -4 }, { 1009, 10, -3 }, { 10049, 10, -4 }, { -12181, 10, -4 }, { -1756, 10, -4 }, { -15374, 10, -4 }, { -10212, 10, -4 }, { -3428, 10, -4 }, { -482, 10, -4 }, { -12389, 10, -4 }, { -4966, 10, -4 }, { -3528, 10, -4 }, { 21544, 10, -4 }, { 27457, 10, -4 }, { -16146, 10, -4 }, { 2164, 10, -4 }, { -21923, 10, -4 }, { -12843, 10, -4 }, { -2252, 10, -3 }, { -8712, 10, -4 }, { -13018, 10, -4 }, { 6318, 10, -4 }, { -14362, 10, -4 }, { 1354, 10, -4 }, { -25, 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 "0087D36400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 368744, 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 { 45756, 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 { "10319926 262 10303815423208187773", "10498660 4 15140685790700705181", "10928967 22 17775272894306630631", "11796584 16 17987805098519278868", "11961588 58 16588594230968698806", "12363563 72 16845568686534398056", "12633257 1 12679455374454516819", "12670546 177 18335424530083080046", "12892183 10 10087335821452018708", "12916754 54 18272091608483319961", "13103583 49 16486709064339965339", "13944108 23 15951304792760650421", "14251764 30 18130791222047078791", "14576447 43 18413113844749437918", "15188451 53 13901610966806550797", "15209294 21 8646477501681787304", "17909252 39 18273219703081865506", "1813 80 15554449604108184184", "193927 3 17561372755197131284", "19784866 170 8934994872043768738", "19862831 5 18337395928946630880", "20693207 138 18342450461303835001", "20739085 24 11167935862637939394", "20775438 99 17765695198772551751", "20871999 31 18261676982631351161", "21713013 43 18411416202853586381", "221357 26 18409168809565492567", "22393880 68 18334290929357670564", "22950370 63 18272376416676509667", "231179 274 14057011515943046020", "23379529 103 18202007641706795607", "23559900 14 18411129256099440813", "2838139 119 15791729702508620382", "2871803 45 18335136531314706459", "312423 11 17846510247995059097", "4280585 95 17402052197837156286", "44062 13 18341892940336678093", "46194498 28 18411420652281527908", "465052 167 17632019762154091439", "57724786 102 12974157424639605629", "633830 44 15937534728514292161", "6371380 46 10086827872697569209", "6786 2 16265705195415594792", "7064713 232 10807928267253648469", "7970288 3 17561366162280583383", "9709674 26 18262236724354952881" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44261, 10, -2 }, { 1188, 10, -2 }, { 272, 10, -2 }, { 148, 10, -2 }, { 599, 10, -2 }, { 24, 10, -2 }, { 18, 10, -2 }, { 693, 10, -2 }, { -623, 10, -2 }, { 114, 10, -2 }, { -25, 10, -2 }, { -44, 10, -2 }, { -17, 10, -2 }, { 66, 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 { 931641, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2512, 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, 31, 27, 26, 24, 19, 5, 9, 34, 29, 25, 23, 20, 32, 3, 36, 28, 18, 22, 10, 11, 30, 33, 8, 35, 21, 15, 14, 7, 17, 2, 16, 4, 6, 13, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 1.45", "10 -0.01", "11 0.09", "12 0.54", "13 0.72", "14 0.2", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.05", "2 -0.08", "20 -0.05", "21 0.18", "22 0.71", "23 0.3", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "33 0.37", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.57", "9 -0.73" } }, { 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 { 42, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "5 1 7 10 11 13 rings", "5 2 8 14 19 20 rings", "6 10 11 15 16 17 18 rings" } } }, count { heavy-atom 23, 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 2 } } }