PC-Compounds ::= { { id { id cid 60737636 }, 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 { o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 12, 6, 7, 23, 12, 15, 31, 5, 6, 8, 7, 9, 11, 10, 12, 21, 22, 13, 24, 14, 25, 26, 27, 28, 14, 29, 30, 16, 17, 18, 32, 19, 33, 20, 34, 20, 35, 36 }, order { double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 { { 5797, 10, -4 }, { -35218, 10, -4 }, { 2056, 10, -3 }, { -16493, 10, -4 }, { -24773, 10, -4 }, { -23186, 10, -4 }, { -36456, 10, -4 }, { -3105, 10, -4 }, { -23444, 10, -4 }, { -46918, 10, -4 }, { -19373, 10, -4 }, { 8141, 10, -4 }, { -33829, 10, -4 }, { -45376, 10, -4 }, { 33176, 10, -4 }, { 44701, 10, -4 }, { 34087, 10, -4 }, { 57138, 10, -4 }, { 46522, 10, -4 }, { 58048, 10, -4 }, { -3228, 10, -4 }, { -437, 10, -4 }, { -42214, 10, -4 }, { -14506, 10, -4 }, { -55912, 10, -4 }, { -19066, 10, -4 }, { -26438, 10, -4 }, { -9466, 10, -4 }, { -32859, 10, -4 }, { -53317, 10, -4 }, { 20758, 10, -4 }, { 44132, 10, -4 }, { 25635, 10, -4 }, { 66112, 10, -4 }, { 47246, 10, -4 }, { 6773, 10, -3 } }, y { { -224, 10, -3 }, { 14306, 10, -4 }, { 527, 10, -3 }, { 8817, 10, -4 }, { -2737, 10, -4 }, { 19131, 10, -4 }, { 979, 10, -4 }, { 9618, 10, -4 }, { -1604, 10, -3 }, { -7981, 10, -4 }, { 33217, 10, -4 }, { 3455, 10, -4 }, { -25112, 10, -4 }, { -21122, 10, -4 }, { 974, 10, -4 }, { 3672, 10, -4 }, { -5957, 10, -4 }, { -563, 10, -4 }, { -10192, 10, -4 }, { -7495, 10, -4 }, { 4469, 10, -4 }, { 2006, 10, -3 }, { 19704, 10, -4 }, { -19314, 10, -4 }, { -4886, 10, -4 }, { 38618, 10, -4 }, { 38385, 10, -4 }, { 33847, 10, -4 }, { -35386, 10, -4 }, { -28333, 10, -4 }, { 10241, 10, -4 }, { 9065, 10, -4 }, { -842, 10, -3 }, { 1537, 10, -4 }, { -15591, 10, -4 }, { -10793, 10, -4 } }, z { { 8707, 10, -4 }, { 6501, 10, -4 }, { -7937, 10, -4 }, { -4081, 10, -4 }, { -3408, 10, -4 }, { 2094, 10, -4 }, { 328, 10, -3 }, { -10289, 10, -4 }, { -7859, 10, -4 }, { 5749, 10, -4 }, { 4295, 10, -4 }, { -1904, 10, -4 }, { -5459, 10, -4 }, { 1243, 10, -4 }, { -3178, 10, -4 }, { -10558, 10, -4 }, { 8891, 10, -4 }, { -5869, 10, -4 }, { 13581, 10, -4 }, { 6201, 10, -4 }, { -19981, 10, -4 }, { -12346, 10, -4 }, { 1141, 10, -3 }, { -13093, 10, -4 }, { 10965, 10, -4 }, { -5222, 10, -4 }, { 10873, 10, -4 }, { 8915, 10, -4 }, { -8868, 10, -4 }, { 3001, 10, -4 }, { -16816, 10, -4 }, { -19979, 10, -4 }, { 1516, 10, -3 }, { -11615, 10, -4 }, { 22978, 10, -4 }, { 9852, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039EC86400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 453906, 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 { 35613, 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 { "10366900 7 17846486007267854429", "10595046 47 18334860532959407276", "10912923 1 18186241710833203856", "11045515 52 17385437743632170629", "11046707 91 18408320012406093599", "11056379 131 18339932523509519156", "11315181 36 18334576845599863396", "11370993 144 16630259016764000446", "11545043 162 17988640762449401762", "12107183 9 17686615741416376520", "12236239 1 18113058241898419604", "12553582 1 18339635745859861703", "12596602 18 18410009936509634088", "12616971 3 17676491614404686804", "12633257 1 17703240606246833851", "12788726 201 18338247036566196432", "12839892 36 18339634560544164782", "13167823 11 18333731295620310978", "13288520 33 18409731772208708479", "13583140 156 17703213032588402500", "13675066 3 17418372485208276740", "14420673 8 17980483356702953446", "14849402 71 18263924505676669656", "15099037 37 18272090495754468109", "15209289 33 18333732424627049931", "17349148 13 17458062655958193330", "17780758 139 18338506457223426440", "17834072 33 18187366545503572756", "17844677 252 18343869905420322216", "17857418 61 18114175341897463498", "1813 80 17676499323512430694", "18927931 339 18342741827474313967", "19377110 9 18260824934688423280", "200 152 17385441024765241532", "20281475 54 18261105245507145034", "20645477 70 15574987339623710002", "21033648 29 16343410714244188074", "21033650 10 18122090657702935316", "21065201 7 18201162040556127614", "21267235 1 18335991964594456787", "21650355 55 18342458153864906305", "22061861 79 14418126293339156426", "22646028 1 18186237329639261030", "2297311 6 18201168705870825212", "23366157 5 17832146396237407701", "23402539 116 18260828202366971871", "23557571 272 17845666862584292452", "23559900 14 18340477980267151433", "23596394 208 13984931897439353760", "2838139 119 13757251575348382075", "312423 11 18334303101580220452", "351380 3 18259703432047506202", "4214541 1 18411138004863205948", "5104073 3 18343304807223656712", "559249 180 18187921751462219239", "573450 72 18335699408311705840", "602551 16 18272650177628504806", "633830 44 15936975120156131636", "67856867 119 18262802998771973092", "7495541 125 18343580776759051784", "7970288 3 18193273211947138147", "90127 26 16774074051641134808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39576, 10, -2 }, { 1282, 10, -2 }, { 24, 10, -1 }, { 107, 10, -2 }, { 1447, 10, -2 }, { 98, 10, -2 }, { 4, 10, -2 }, { -539, 10, -2 }, { 156, 10, -2 }, { -396, 10, -2 }, { 17, 10, -2 }, { 77, 10, -2 }, { -9, 10, -2 }, { -121, 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 { 865656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2154, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 47, 17, 26, 49, 45, 20, 50, 27, 32, 21, 35, 34, 39, 25, 11, 29, 48, 41, 22, 24, 28, 46, 30, 2, 18, 16, 8, 9, 33, 13, 15, 43, 31, 42, 10, 5, 40, 7, 3, 51, 12, 44, 23, 38, 37, 6, 14, 19, 4 } } } } }, 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 -0.57", "10 -0.15", "11 0.18", "12 0.57", "13 -0.15", "14 -0.15", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.03", "20 -0.15", "23 0.27", "24 0.15", "25 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.18", "6 -0.33", "7 -0.15", "8 0.24", "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 { 4, 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 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "5 2 4 5 6 7 rings", "6 15 16 17 18 19 20 rings", "6 5 7 9 10 13 14 rings" } } }, count { heavy-atom 20, 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 } } }