PC-Compounds ::= { { id { id cid 53377446 }, 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, 37, 38, 39, 40, 41 }, element { o, n, n, n, n, c, c, c, 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, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 7, 11, 26, 9, 12, 31, 8, 10, 17, 24, 7, 8, 13, 14, 12, 10, 18, 19, 17, 27, 28, 15, 29, 16, 30, 16, 32, 33, 22, 20, 34, 21, 35, 21, 36, 37, 23, 38, 25, 39, 25, 40, 41 }, order { double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, 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, 37, 38, 39, 40, 41 }, conformers { { x { { -24875, 10, -4 }, { 14063, 10, -4 }, { -30757, 10, -4 }, { -12854, 10, -4 }, { 38474, 10, -4 }, { -7655, 10, -4 }, { 6277, 10, -4 }, { -14786, 10, -4 }, { -2876, 10, -3 }, { -19721, 10, -4 }, { 2835, 10, -3 }, { -24024, 10, -4 }, { -15158, 10, -4 }, { 12708, 10, -4 }, { -8728, 10, -4 }, { 5206, 10, -4 }, { 33769, 10, -4 }, { -35636, 10, -4 }, { -17602, 10, -4 }, { -3344, 10, -3 }, { -24426, 10, -4 }, { 33704, 10, -4 }, { 38797, 10, -4 }, { 43344, 10, -4 }, { 4373, 10, -3 }, { 9154, 10, -4 }, { 32409, 10, -4 }, { 32036, 10, -4 }, { -26023, 10, -4 }, { 23518, 10, -4 }, { -37186, 10, -4 }, { -14569, 10, -4 }, { 10206, 10, -4 }, { -42654, 10, -4 }, { -10621, 10, -4 }, { -38738, 10, -4 }, { -22714, 10, -4 }, { 29833, 10, -4 }, { 38922, 10, -4 }, { 47066, 10, -4 }, { 47747, 10, -4 } }, y { { 16245, 10, -4 }, { 10292, 10, -4 }, { -4808, 10, -4 }, { -1173, 10, -4 }, { -97, 10, -2 }, { 21357, 10, -4 }, { 21936, 10, -4 }, { 8575, 10, -4 }, { -1519, 10, -3 }, { -13272, 10, -4 }, { 10415, 10, -4 }, { 7166, 10, -4 }, { 32971, 10, -4 }, { 3413, 10, -3 }, { 45166, 10, -4 }, { 45746, 10, -4 }, { -3483, 10, -4 }, { -27252, 10, -4 }, { -23703, 10, -4 }, { -37572, 10, -4 }, { -35805, 10, -4 }, { -9137, 10, -4 }, { -21999, 10, -4 }, { -22189, 10, -4 }, { -28718, 10, -4 }, { 1548, 10, -4 }, { 16842, 10, -4 }, { 14255, 10, -4 }, { 32677, 10, -4 }, { 35085, 10, -4 }, { -6291, 10, -4 }, { 54208, 10, -4 }, { 55245, 10, -4 }, { -28709, 10, -4 }, { -22462, 10, -4 }, { -46991, 10, -4 }, { -4385, 10, -3 }, { -381, 10, -3 }, { -26778, 10, -4 }, { -26997, 10, -4 }, { -38749, 10, -4 } }, z { { 2044, 10, -3 }, { -39, 10, -3 }, { 13208, 10, -4 }, { -8055, 10, -4 }, { -9766, 10, -4 }, { -1943, 10, -4 }, { -2234, 10, -4 }, { 3, 10, -2 }, { 4075, 10, -4 }, { -6371, 10, -4 }, { -602, 10, -4 }, { 12294, 10, -4 }, { -3778, 10, -4 }, { -4359, 10, -4 }, { -5903, 10, -4 }, { -6194, 10, -4 }, { 1278, 10, -4 }, { 5562, 10, -4 }, { -15443, 10, -4 }, { -3542, 10, -4 }, { -14033, 10, -4 }, { 13928, 10, -4 }, { 15333, 10, -4 }, { -8011, 10, -4 }, { 4203, 10, -4 }, { 1103, 10, -4 }, { 7312, 10, -4 }, { -10198, 10, -4 }, { -3645, 10, -4 }, { -4655, 10, -4 }, { 20931, 10, -4 }, { -7345, 10, -4 }, { -7849, 10, -4 }, { 13729, 10, -4 }, { -23686, 10, -4 }, { -2463, 10, -4 }, { -21127, 10, -4 }, { 22548, 10, -4 }, { 25082, 10, -4 }, { -16998, 10, -4 }, { 5063, 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 "032E79A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854815, 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 { 50778, 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 { "10090160 65 17258493869265596133", "10483366 6 18050542098925604797", "107951 10 17031085796096742338", "11014199 57 18411136969908313674", "11069576 57 17696179692539000679", "11552529 35 18131912659092004178", "12107183 9 18340502148754748387", "12156800 1 15227169870833232752", "12553582 1 18337390551726736398", "12788726 201 18188783725454623514", "13004483 165 18337380574333091521", "13726171 33 17909019550884247244", "13785724 45 18340222867984612295", "138480 1 15312374110692749998", "14251757 5 18124322597566615006", "14844126 61 18046330956205503842", "14863182 85 17759521462578335980", "15230672 131 17328593817854592790", "16719943 64 17401763022083784366", "16728300 4 17318447584075161643", "17818456 19 17987536938679670907", "20028762 73 18126277546516421093", "20291156 8 18410855499057622298", "20775530 9 18341046431999773786", "21133410 230 17114145103857431659", "21133410 52 17549234375467968962", "21133410 58 18121755474008442215", "21133410 62 15670665045993449238", "21421861 104 17908722957041872851", "2255824 54 17689434210229846892", "235170 7 14562826447160199162", "23598288 3 18116725018967424836", "23728640 28 17976245847009194008", "238918 7 17621879794812261198", "3027735 51 17837474268454455461", "3298306 158 16970823694282552446", "508706 21 17982735177780362262", "5265222 85 17474394570134351966", "5309563 4 18265328606818476286", "613672 6 18193811908082653558", "70634741 139 17265572079256476446", "7097593 13 18198071458982872145", "9981440 41 17400075279839370569" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 769, 10, -2 }, { 658, 10, -2 }, { 138, 10, -2 }, { 574, 10, -2 }, { 497, 10, -2 }, { 34, 10, -2 }, { -1053, 10, -2 }, { 121, 10, -2 }, { -121, 10, -2 }, { -183, 10, -2 }, { -35, 10, -2 }, { -57, 10, -2 }, { -149, 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 { 1082099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 40, 11, 36, 45, 47, 17, 6, 23, 10, 48, 43, 3, 20, 28, 34, 46, 12, 41, 39, 25, 18, 31, 8, 49, 26, 42, 32, 4, 38, 44, 5, 16, 35, 15, 37, 22, 19, 33, 13, 9, 29, 24, 7, 21, 2, 27, 14, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.18", "11 0.51", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.17", "18 -0.15", "19 -0.15", "2 -0.87", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 0.4", "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", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "5 -0.62", "6 0.09", "7 0.1", "8 0.36", "9 0.12" } }, { 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 { "10", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 3 4 8 9 10 12 rings", "6 5 17 22 23 24 25 rings", "6 6 7 13 14 15 16 rings", "6 9 10 18 19 20 21 rings" } } }, count { heavy-atom 25, 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 8 } } }