PC-Compounds ::= { { id { id cid 3243128 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 3, 4, 7, 10, 20, 23, 13, 19, 19, 8, 11, 13, 11, 29, 30, 14, 15, 12, 13, 24, 16, 25, 17, 26, 18, 27, 18, 28, 31, 20, 21, 22, 32, 23, 33, 34 }, order { double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -29992, 10, -4 }, { 56241, 10, -4 }, { -32983, 10, -4 }, { -35583, 10, -4 }, { 18181, 10, -4 }, { 31214, 10, -4 }, { -12885, 10, -4 }, { -4733, 10, -4 }, { -14265, 10, -4 }, { -32606, 10, -4 }, { -7319, 10, -4 }, { 6154, 10, -4 }, { 7156, 10, -4 }, { -34559, 10, -4 }, { -32738, 10, -4 }, { -36641, 10, -4 }, { -34821, 10, -4 }, { -36773, 10, -4 }, { 30046, 10, -4 }, { 40931, 10, -4 }, { 40322, 10, -4 }, { 53045, 10, -4 }, { 62608, 10, -4 }, { 13903, 10, -4 }, { -34425, 10, -4 }, { -31182, 10, -4 }, { -38142, 10, -4 }, { -34908, 10, -4 }, { -24379, 10, -4 }, { -9613, 10, -4 }, { -38386, 10, -4 }, { 31461, 10, -4 }, { 55081, 10, -4 }, { 73028, 10, -4 } }, y { { -10929, 10, -4 }, { -507, 10, -4 }, { -16889, 10, -4 }, { -15992, 10, -4 }, { -1051, 10, -4 }, { -16963, 10, -4 }, { -13008, 10, -4 }, { -2636, 10, -4 }, { -36748, 10, -4 }, { 6326, 10, -4 }, { -25176, 10, -4 }, { -2268, 10, -3 }, { -864, 10, -3 }, { 13446, 10, -4 }, { 12994, 10, -4 }, { 27232, 10, -4 }, { 2678, 10, -3 }, { 33898, 10, -4 }, { -5972, 10, -4 }, { 3706, 10, -4 }, { 15947, 10, -4 }, { 22351, 10, -4 }, { 1451, 10, -3 }, { -30149, 10, -4 }, { 8478, 10, -4 }, { 7652, 10, -4 }, { 3278, 10, -3 }, { 31976, 10, -4 }, { -37137, 10, -4 }, { -45758, 10, -4 }, { 44633, 10, -4 }, { 204, 10, -2 }, { 32207, 10, -4 }, { 16882, 10, -4 } }, z { { 194, 10, -4 }, { 6259, 10, -4 }, { 13093, 10, -4 }, { -12201, 10, -4 }, { -3156, 10, -4 }, { 7281, 10, -4 }, { -1137, 10, -4 }, { -1526, 10, -4 }, { -1492, 10, -4 }, { 715, 10, -4 }, { -1785, 10, -4 }, { -2728, 10, -4 }, { -252, 10, -3 }, { -1112, 10, -3 }, { 12968, 10, -4 }, { -10704, 10, -4 }, { 13383, 10, -4 }, { 1547, 10, -4 }, { 1952, 10, -4 }, { 357, 10, -4 }, { -5398, 10, -4 }, { -5024, 10, -4 }, { 1044, 10, -4 }, { -3669, 10, -4 }, { -20779, 10, -4 }, { 22299, 10, -4 }, { -1992, 10, -3 }, { 2292, 10, -3 }, { -754, 10, -4 }, { -2007, 10, -4 }, { 187, 10, -3 }, { -9737, 10, -4 }, { -9004, 10, -4 }, { 2665, 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 "00317C7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456795, 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 { 40612, 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 17690842680362553551", "10670039 82 18336561507385988252", "11135609 187 18266731399621550741", "12107183 9 18191576455394246610", "12390115 104 18340781372361389468", "12422481 6 17604145931293764076", "12596602 18 17458623470769582528", "12788726 201 18266162015052713595", "12892183 10 17894639144734339387", "12978246 48 18335708273040490836", "13103583 49 11819565761896813621", "13140716 1 18192437368208078707", "13583140 156 17023181600236360865", "13965767 371 17824829940231924692", "13994607 96 18202845444197880701", "14142880 1 18334293150525825333", "14251764 38 18340487777039665116", "14251764 75 17697891276210282081", "14466204 15 18410568522808145480", "14508225 48 17695896014655757407", "14739800 52 18198321023022519856", "14767858 380 18270941502620956085", "14790565 3 18409168797076326972", "14848178 96 18269834207679112568", "15021287 119 17458061578259590548", "16994733 274 16589403334810671309", "17780758 139 12251900373746624085", "17834072 32 18338518530033980701", "17844677 252 18337115656977409862", "20715895 44 18049435950824808528", "21049683 271 18193264425187096119", "21279426 13 18271534087822176686", "21401589 2 18336273340702426881", "22956985 138 16311914464964714803", "235170 7 14979949242636021912", "23559900 14 17987239928822763134", "27216 239 18334303033166477937", "283562 15 18410570717515529239", "3117164 225 18188482459627770738", "341906 21 18271513248197881360", "350125 39 18412265069001695465", "46194498 28 13468959690479562849", "474 4 18124029031956155633", "5104073 3 18259980471055743128", "531348 171 17846780693944133862", "57724786 102 18054235323458894729", "6299153 45 18264479608386257162", "6327066 14 18335977554842353981", "633830 44 18057891238143872469", "636775 72 18050849116543329152", "7808743 9 18411982485611919832", "90127 26 18336275578375184218", "9981440 41 18337108973776507611" } }, { 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 }, { 1271, 10, -2 }, { 39, 10, -1 }, { 106, 10, -2 }, { 1738, 10, -2 }, { 19, 10, -2 }, { -11, 10, -2 }, { -998, 10, -2 }, { -65, 10, -2 }, { -382, 10, -2 }, { 14, 10, -2 }, { -101, 10, -2 }, { -34, 10, -2 }, { -73, 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 { 944002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2463, 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, 175, 159, 99, 80, 101, 172, 135, 174, 70, 69, 167, 10, 173, 117, 116, 90, 63, 144, 52, 73, 153, 33, 141, 158, 75, 166, 163, 14, 49, 148, 47, 94, 139, 25, 124, 137, 85, 61, 21, 40, 143, 156, 84, 22, 131, 134, 104, 67, 123, 109, 18, 9, 82, 43, 7, 146, 45, 16, 127, 12, 113, 11, 87, 165, 4, 162, 108, 120, 86, 23, 39, 88, 112, 122, 17, 161, 62, 3, 154, 119, 60, 121, 38, 107, 164, 74, 98, 78, 6, 91, 151, 29, 28, 59, 20, 106, 155, 30, 64, 103, 42, 152, 8, 44, 93, 125, 142, 26, 15, 50, 58, 37, 105, 54, 149, 35, 72, 76, 157, 79, 32, 2, 136, 5, 168, 126, 129, 71, 111, 36, 68, 92, 138, 51, 56, 77, 89, 170, 114, 13, 147, 24, 128, 132, 97, 95, 65, 118, 66, 169, 34, 83, 133, 57, 145, 160, 130, 19, 115, 150, 53, 55, 96, 31, 140, 46, 81, 41, 171, 48, 100, 27, 102, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.29", "10 -0.01", "11 -0.07", "12 -0.15", "13 0.35", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.81", "2 -0.08", "20 -0.05", "21 -0.15", "22 -0.15", "23 -0.11", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.65", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.65", "5 -0.21", "6 -0.57", "7 0.58", "8 -0.71", "9 -0.88" } }, { 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 { 5, 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 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 9 cation", "1 9 donor", "5 2 20 21 22 23 rings", "5 7 8 11 12 13 rings", "6 10 14 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 3 } } }