PC-Compounds ::= { { id { id cid 2999254 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { s, o, o, o, o, o, o, n, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 6, 7, 23, 25, 10, 44, 19, 20, 19, 22, 21, 22, 26, 13, 14, 15, 19, 13, 16, 17, 14, 16, 18, 30, 15, 17, 18, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 22, 45, 46, 23, 24, 47, 48, 49, 25, 50, 51, 52, 53, 27, 54, 55, 28, 29, 56, 57, 58, 59, 60, 61, 62 }, order { double, double, single, single, single, single, single, single, double, 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, 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 11, above 14, top 16, bottom 18, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 15, top 17, bottom 18, below 31, parity any, type tetrahedral }, tetrahedral { center 21, above 8, top 23, bottom 24, below 47, parity any, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -50152, 10, -4 }, { 4652, 10, -3 }, { 841, 10, -3 }, { 19442, 10, -4 }, { -12579, 10, -4 }, { -63933, 10, -4 }, { -42813, 10, -4 }, { -28313, 10, -4 }, { 31733, 10, -4 }, { 45515, 10, -4 }, { 5691, 10, -3 }, { 4356, 10, -3 }, { 32897, 10, -4 }, { 44241, 10, -4 }, { 30944, 10, -4 }, { 57903, 10, -4 }, { 44649, 10, -4 }, { 55958, 10, -4 }, { 19381, 10, -4 }, { -4128, 10, -4 }, { -39276, 10, -4 }, { -15355, 10, -4 }, { -40539, 10, -4 }, { -37689, 10, -4 }, { -48793, 10, -4 }, { -31968, 10, -4 }, { -41604, 10, -4 }, { -35142, 10, -4 }, { -45781, 10, -4 }, { 65761, 10, -4 }, { 4295, 10, -3 }, { 24096, 10, -4 }, { 33209, 10, -4 }, { 43594, 10, -4 }, { 44968, 10, -4 }, { 22086, 10, -4 }, { 2991, 10, -3 }, { 67019, 10, -4 }, { 58834, 10, -4 }, { 53454, 10, -4 }, { 36013, 10, -4 }, { 55394, 10, -4 }, { 65014, 10, -4 }, { 47067, 10, -4 }, { -4022, 10, -4 }, { -5668, 10, -4 }, { -48717, 10, -4 }, { -31153, 10, -4 }, { -45958, 10, -4 }, { -38462, 10, -4 }, { -28109, 10, -4 }, { -46553, 10, -4 }, { -58365, 10, -4 }, { -23119, 10, -4 }, { -36665, 10, -4 }, { -50817, 10, -4 }, { -41969, 10, -4 }, { -25971, 10, -4 }, { -32595, 10, -4 }, { -52795, 10, -4 }, { -50717, 10, -4 }, { -37116, 10, -4 } }, y { { -23658, 10, -4 }, { -23417, 10, -4 }, { 6135, 10, -4 }, { 26286, 10, -4 }, { -9214, 10, -4 }, { -21064, 10, -4 }, { -3504, 10, -3 }, { 7111, 10, -4 }, { 6049, 10, -4 }, { -13302, 10, -4 }, { 6652, 10, -4 }, { -9171, 10, -4 }, { -4821, 10, -4 }, { 15052, 10, -4 }, { -706, 10, -4 }, { -4197, 10, -4 }, { -19935, 10, -4 }, { -74, 10, -4 }, { 14221, 10, -4 }, { 12669, 10, -4 }, { -2154, 10, -4 }, { 2536, 10, -4 }, { -8879, 10, -4 }, { -135, 10, -2 }, { -23478, 10, -4 }, { 20878, 10, -4 }, { 26924, 10, -4 }, { 26967, 10, -4 }, { 41132, 10, -4 }, { 13099, 10, -4 }, { -13927, 10, -4 }, { -11395, 10, -4 }, { -304, 10, -4 }, { 22989, 10, -4 }, { 20091, 10, -4 }, { -7142, 10, -4 }, { 6874, 10, -4 }, { -1016, 10, -3 }, { 397, 10, -4 }, { -26262, 10, -4 }, { -26699, 10, -4 }, { 7564, 10, -4 }, { -5959, 10, -4 }, { -19059, 10, -4 }, { 17163, 10, -4 }, { 20259, 10, -4 }, { 2858, 10, -4 }, { -12004, 10, -4 }, { -2591, 10, -4 }, { -9826, 10, -4 }, { -18715, 10, -4 }, { -33522, 10, -4 }, { -2007, 10, -3 }, { 27222, 10, -4 }, { 20706, 10, -4 }, { 21043, 10, -4 }, { 31298, 10, -4 }, { 32963, 10, -4 }, { 16922, 10, -4 }, { 45266, 10, -4 }, { 4118, 10, -3 }, { 4781, 10, -3 } }, z { { -576, 10, -3 }, { 17859, 10, -4 }, { 1557, 10, -4 }, { 3992, 10, -4 }, { 461, 10, -4 }, { -9376, 10, -4 }, { -10886, 10, -4 }, { 5465, 10, -4 }, { -519, 10, -4 }, { 794, 10, -3 }, { -2407, 10, -4 }, { -16844, 10, -4 }, { 10333, 10, -4 }, { -1, 10, -4 }, { -14357, 10, -4 }, { 8435, 10, -4 }, { -5922, 10, -4 }, { -16217, 10, -4 }, { 1954, 10, -4 }, { 3775, 10, -4 }, { 4976, 10, -4 }, { 3052, 10, -4 }, { -8688, 10, -4 }, { 15129, 10, -4 }, { 12055, 10, -4 }, { 8704, 10, -4 }, { -1569, 10, -4 }, { -15427, 10, -4 }, { 2287, 10, -4 }, { -2027, 10, -4 }, { -26695, 10, -4 }, { 10466, 10, -4 }, { 20346, 10, -4 }, { -7562, 10, -4 }, { 9729, 10, -4 }, { -15123, 10, -4 }, { -22233, 10, -4 }, { 707, 10, -3 }, { 18362, 10, -4 }, { -7638, 10, -4 }, { -6334, 10, -4 }, { -24069, 10, -4 }, { -18141, 10, -4 }, { 26534, 10, -4 }, { 1376, 10, -3 }, { -3965, 10, -4 }, { 7416, 10, -4 }, { -13282, 10, -4 }, { -15804, 10, -4 }, { 25422, 10, -4 }, { 14387, 10, -4 }, { 15704, 10, -4 }, { 16109, 10, -4 }, { 9605, 10, -4 }, { 18619, 10, -4 }, { -2239, 10, -4 }, { -22822, 10, -4 }, { -15487, 10, -4 }, { -18896, 10, -4 }, { -5037, 10, -4 }, { 12062, 10, -4 }, { 283, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002DC3D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 719599, 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 { 73459, 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 { "10 15 12175628412412738887", "10595046 47 18334859441578933944", "11405975 8 18409450245619148048", "11545043 162 18130786746073620856", "11796584 16 18269838623364220928", "11809386 21 18335135384811626683", "11991303 11 18115869608244588797", "12107183 9 17901662674835916664", "12616971 3 16950572025971280696", "13073987 5 18335137592266613248", "13583140 156 17060326418674057025", "13690498 29 18410584993411282445", "14118638 360 18334579061876685292", "14347332 77 18411133662951716111", "15001296 14 18270113668258502850", "15131766 46 15216161823010156077", "15183329 4 18410573951145413581", "15250474 111 18261105257907361426", "15361156 5 18264505021238333085", "16990350 14 16828974591067213529", "17844677 252 18410859884082075024", "17857418 61 18340486763385522907", "18927931 339 18411145766328026255", "19377110 9 12247385817979408445", "19958102 18 17967802860929614079", "20028762 73 17917713560248395790", "21033648 29 16630239208691174040", "21703447 108 18269264841113480601", "22393880 68 18410576162942690808", "23081809 10 17894353263743356408", "23522609 53 18053419679158114385", "23559900 14 18116429439603152289", "25222932 49 18413105091790906694", "255183 313 18198644172420662601", "32027 91 17699579039338013246", "3610482 184 17896623728999886821", "4073 2 18114471123410354488", "439807 62 18261109703535979771", "44062 13 18410858720425350233", "497634 4 18040714771112106077", "508706 21 18336560355907744103", "5104073 3 18413389817577806584", "59755656 520 18264203618178436749", "6698420 124 17842570548247887137", "7237137 82 18334857212633351925" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56046, 10, -2 }, { 1683, 10, -2 }, { 377, 10, -2 }, { 144, 10, -2 }, { 332, 10, -2 }, { 125, 10, -2 }, { -19, 10, -2 }, { -586, 10, -2 }, { -166, 10, -2 }, { -763, 10, -2 }, { -19, 10, -2 }, { 5, 10, -1 }, { -54, 10, -2 }, { -67, 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 { 1177279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3212, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 134, 147, 138, 78, 151, 129, 63, 80, 24, 97, 158, 77, 8, 70, 13, 43, 56, 28, 60, 116, 30, 85, 90, 40, 25, 29, 14, 137, 35, 6, 95, 18, 150, 44, 123, 88, 105, 92, 52, 128, 146, 101, 68, 22, 15, 94, 67, 145, 99, 20, 10, 132, 135, 142, 49, 103, 57, 140, 106, 21, 122, 86, 114, 112, 31, 34, 65, 17, 74, 50, 109, 156, 76, 61, 89, 139, 54, 36, 48, 160, 126, 71, 23, 75, 27, 87, 33, 93, 143, 118, 119, 149, 81, 66, 83, 72, 53, 62, 148, 5, 102, 100, 127, 19, 26, 69, 115, 121, 111, 124, 38, 42, 2, 107, 108, 159, 141, 41, 155, 12, 46, 58, 98, 79, 104, 32, 152, 117, 110, 113, 144, 16, 120, 82, 157, 125, 84, 55, 130, 131, 39, 154, 7, 47, 9, 64, 91, 153, 133, 59, 11, 3, 136, 37, 96, 51, 4, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 1.09", "10 0.28", "19 0.66", "2 -0.68", "20 0.34", "21 0.3", "22 0.57", "23 0.11", "25 0.11", "26 0.3", "3 -0.43", "4 -0.57", "44 0.4", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.66", "9 0.06" } }, { 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 { 1, 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 { "12", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 27 28 29 hydrophobe", "5 1 21 23 24 25 rings", "6 10 11 12 16 17 18 rings", "6 9 10 11 13 14 16 rings", "6 9 10 12 13 15 17 rings", "6 9 11 12 14 15 18 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }