PC-Compounds ::= { { id { id cid 7018721 }, 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 }, element { o, o, o, o, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 17, 17, 17, 19, 19, 19 }, aid2 { 15, 16, 18, 38, 18, 20, 39, 20, 10, 15, 28, 16, 19, 33, 14, 34, 35, 13, 16, 21, 12, 14, 22, 23, 15, 24, 25, 17, 26, 27, 18, 29, 30, 31, 32, 20, 36, 37 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 13, bottom 16, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 11, bottom 18, below 29, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 1718, 10, -4 }, { -23062, 10, -4 }, { 48336, 10, -4 }, { 57227, 10, -4 }, { -31781, 10, -4 }, { -51231, 10, -4 }, { -1528, 10, -4 }, { -35587, 10, -4 }, { 47869, 10, -4 }, { -14747, 10, -4 }, { 27326, 10, -4 }, { 19243, 10, -4 }, { -17582, 10, -4 }, { 40762, 10, -4 }, { 5643, 10, -4 }, { -24773, 10, -4 }, { -7823, 10, -4 }, { 49715, 10, -4 }, { -46202, 10, -4 }, { -43519, 10, -4 }, { -15449, 10, -4 }, { 21397, 10, -4 }, { 28949, 10, -4 }, { 24573, 10, -4 }, { 17688, 10, -4 }, { -27796, 10, -4 }, { -17124, 10, -4 }, { 2348, 10, -4 }, { 39319, 10, -4 }, { -7985, 10, -4 }, { 2421, 10, -4 }, { -10557, 10, -4 }, { -36123, 10, -4 }, { 42188, 10, -4 }, { 56419, 10, -4 }, { -47516, 10, -4 }, { -55302, 10, -4 }, { 54044, 10, -4 }, { -30271, 10, -4 } }, y { { 5048, 10, -4 }, { -4271, 10, -4 }, { -756, 10, -3 }, { -1242, 10, -4 }, { 2151, 10, -3 }, { 28004, 10, -4 }, { -12573, 10, -4 }, { -4042, 10, -4 }, { 24311, 10, -4 }, { -16293, 10, -4 }, { 11006, 10, -4 }, { -499, 10, -4 }, { -31167, 10, -4 }, { 13179, 10, -4 }, { -2102, 10, -4 }, { -7747, 10, -4 }, { -40157, 10, -4 }, { 991, 10, -4 }, { 4486, 10, -4 }, { 1912, 10, -3 }, { -13984, 10, -4 }, { 20235, 10, -4 }, { 8955, 10, -4 }, { -9997, 10, -4 }, { 1235, 10, -4 }, { -33483, 10, -4 }, { -33551, 10, -4 }, { -17446, 10, -4 }, { 1552, 10, -3 }, { -38042, 10, -4 }, { -38862, 10, -4 }, { -50662, 10, -4 }, { -7256, 10, -4 }, { 32756, 10, -4 }, { 26297, 10, -4 }, { 2895, 10, -4 }, { 1679, 10, -4 }, { -15478, 10, -4 }, { 31094, 10, -4 } }, z { { -12965, 10, -4 }, { 16674, 10, -4 }, { 12962, 10, -4 }, { -6917, 10, -4 }, { -6733, 10, -4 }, { 2977, 10, -4 }, { 1817, 10, -4 }, { -2862, 10, -4 }, { -253, 10, -3 }, { -2667, 10, -4 }, { -324, 10, -3 }, { 2796, 10, -4 }, { -445, 10, -4 }, { 3808, 10, -4 }, { -3785, 10, -4 }, { 5006, 10, -4 }, { -7913, 10, -4 }, { 2495, 10, -4 }, { 1959, 10, -4 }, { -436, 10, -4 }, { -13369, 10, -4 }, { -2715, 10, -4 }, { -13911, 10, -4 }, { 1598, 10, -4 }, { 13509, 10, -4 }, { -3709, 10, -4 }, { 10257, 10, -4 }, { 9849, 10, -4 }, { 14414, 10, -4 }, { -18652, 10, -4 }, { -4289, 10, -4 }, { -6492, 10, -4 }, { -12482, 10, -4 }, { -1954, 10, -4 }, { 2657, 10, -4 }, { 12703, 10, -4 }, { -3415, 10, -4 }, { 11989, 10, -4 }, { -8176, 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 "006B18E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 233737, 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 { 66091, 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 { "11405975 8 18335975467714373608", "12107183 9 18263916662374544146", "12500047 106 18342736355533127586", "12596602 18 17167865287701183401", "13583140 156 17630884013902894250", "14123255 352 18335416834008341045", "14178000 22 18413107269012277975", "14251732 17 18339925917828562949", "14508225 48 17624121008201949351", "15042514 8 18120378907003761155", "167882 2 18196373624114945607", "17818456 19 18407762547210786292", "17834072 32 18411420604947515169", "17844677 252 18263933300998720456", "20645477 56 18271816773346902163", "21033648 29 18343294881659867065", "21065198 57 18339922748686036740", "212916 134 18271508841208092203", "23402539 116 18273490178604970565", "23559900 14 17988653965226862422", "2838139 119 18336817599032353477", "5104073 3 18041552642064744848", "532947 4 18199194983826236526", "5385378 56 18196943162700491427", "56616090 46 18412832356497520110", "633830 44 17458906058860214610", "90127 26 18262528095152727760", "9981440 41 18338239267698384827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36143, 10, -2 }, { 1208, 10, -2 }, { 349, 10, -2 }, { 96, 10, -2 }, { 971, 10, -2 }, { 245, 10, -2 }, { -15, 10, -2 }, { -886, 10, -2 }, { -105, 10, -2 }, { -376, 10, -2 }, { 73, 10, -2 }, { 12, 10, -2 }, { 12, 10, -2 }, { -29, 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 { 704059, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2156, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 18, 54, 74, 79, 23, 7, 77, 50, 72, 30, 58, 17, 20, 80, 35, 48, 29, 15, 22, 82, 11, 81, 75, 45, 69, 37, 6, 46, 28, 73, 68, 84, 51, 43, 62, 5, 16, 2, 31, 63, 21, 26, 39, 64, 56, 25, 38, 13, 65, 60, 32, 8, 67, 70, 27, 71, 76, 57, 66, 33, 49, 4, 44, 3, 42, 41, 52, 14, 36, 12, 83, 78, 55, 24, 10, 59, 53, 9, 34, 40, 19, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 0.36", "12 0.06", "14 0.33", "15 0.57", "16 0.57", "18 0.66", "19 0.36", "2 -0.57", "20 0.66", "28 0.37", "3 -0.65", "33 0.37", "34 0.36", "35 0.36", "38 0.5", "39 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.73", "8 -0.73", "9 -0.99" } }, { 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 { 11, 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 { "13", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 3 4 18 anion", "3 5 6 20 anion" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }