PC-Compounds ::= { { id { id cid 5456435 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 30, 14, 15, 27, 31, 29, 9, 14, 32, 8, 15, 39, 24, 44, 10, 11, 13, 15, 16, 33, 14, 19, 20, 17, 34, 17, 35, 36, 24, 25, 26, 22, 37, 23, 38, 22, 23, 40, 41, 42, 27, 43, 28, 45, 29, 29, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 25, lbottom 26, right 24, rtop 8, rbottom 42, parity same, type planar } }, 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 }, conformers { { x { { -13579, 10, -4 }, { -48989, 10, -4 }, { -4693, 10, -4 }, { 62386, 10, -4 }, { 68616, 10, -4 }, { -28412, 10, -4 }, { 616, 10, -4 }, { 13637, 10, -4 }, { -31383, 10, -4 }, { -2183, 10, -3 }, { -44405, 10, -4 }, { -30836, 10, -4 }, { -24755, 10, -4 }, { -37068, 10, -4 }, { -7851, 10, -4 }, { -47604, 10, -4 }, { -37779, 10, -4 }, { 31142, 10, -4 }, { -17375, 10, -4 }, { -38721, 10, -4 }, { -19284, 10, -4 }, { -11533, 10, -4 }, { -32879, 10, -4 }, { 18763, 10, -4 }, { 40803, 10, -4 }, { 34975, 10, -4 }, { 53207, 10, -4 }, { 47273, 10, -4 }, { 57331, 10, -4 }, { 367, 10, -4 }, { 69857, 10, -4 }, { -18862, 10, -4 }, { -52606, 10, -4 }, { -17156, 10, -4 }, { -5774, 10, -3 }, { -40268, 10, -4 }, { -11068, 10, -4 }, { -49303, 10, -4 }, { -1944, 10, -4 }, { -946, 10, -4 }, { -38963, 10, -4 }, { 11565, 10, -4 }, { 38097, 10, -4 }, { 19188, 10, -4 }, { 27728, 10, -4 }, { 50223, 10, -4 }, { 2521, 10, -4 }, { 6339, 10, -4 }, { 3228, 10, -4 }, { 7539, 10, -3 }, { 77129, 10, -4 }, { 63418, 10, -4 } }, y { { -56087, 10, -4 }, { -4938, 10, -4 }, { 23366, 10, -4 }, { 12879, 10, -4 }, { -11699, 10, -4 }, { 5381, 10, -4 }, { 23265, 10, -4 }, { 19559, 10, -4 }, { 19012, 10, -4 }, { 28736, 10, -4 }, { 22911, 10, -4 }, { -18877, 10, -4 }, { 42208, 10, -4 }, { -5446, 10, -4 }, { 24934, 10, -4 }, { 36458, 10, -4 }, { 46106, 10, -4 }, { 3122, 10, -4 }, { -20268, 10, -4 }, { -2951, 10, -3 }, { -43795, 10, -4 }, { -32871, 10, -4 }, { -42114, 10, -4 }, { 7986, 10, -4 }, { 10554, 10, -4 }, { -9603, 10, -4 }, { 5874, 10, -4 }, { -14594, 10, -4 }, { -718, 10, -3 }, { -57093, 10, -4 }, { 21725, 10, -4 }, { 3364, 10, -4 }, { 16137, 10, -4 }, { 49778, 10, -4 }, { 39509, 10, -4 }, { 56654, 10, -4 }, { -12144, 10, -4 }, { -28365, 10, -4 }, { 24605, 10, -4 }, { -33488, 10, -4 }, { -50584, 10, -4 }, { 2365, 10, -4 }, { 20047, 10, -4 }, { 25974, 10, -4 }, { -15119, 10, -4 }, { -24073, 10, -4 }, { -54668, 10, -4 }, { -51108, 10, -4 }, { -67553, 10, -4 }, { 16315, 10, -4 }, { 26873, 10, -4 }, { 29314, 10, -4 } }, z { { -3827, 10, -4 }, { 4061, 10, -4 }, { -17097, 10, -4 }, { -11644, 10, -4 }, { 197, 10, -4 }, { -696, 10, -4 }, { 5451, 10, -4 }, { 2943, 10, -4 }, { 163, 10, -4 }, { -1991, 10, -4 }, { 3291, 10, -4 }, { -99, 10, -4 }, { -1145, 10, -4 }, { 1231, 10, -4 }, { -5329, 10, -4 }, { 4201, 10, -4 }, { 1984, 10, -4 }, { 5802, 10, -4 }, { 2566, 10, -4 }, { -3963, 10, -4 }, { -2583, 10, -4 }, { 1309, 10, -4 }, { -5219, 10, -4 }, { 7681, 10, -4 }, { -2139, 10, -4 }, { 11695, 10, -4 }, { -4127, 10, -4 }, { 9926, 10, -4 }, { 1846, 10, -4 }, { -978, 10, -4 }, { -3511, 10, -4 }, { -3479, 10, -4 }, { 5158, 10, -4 }, { -2859, 10, -4 }, { 6637, 10, -4 }, { 2693, 10, -4 }, { 6022, 10, -4 }, { -6114, 10, -4 }, { 15175, 10, -4 }, { 3595, 10, -4 }, { -8271, 10, -4 }, { 13588, 10, -4 }, { -6629, 10, -4 }, { -2565, 10, -4 }, { 17606, 10, -4 }, { 14275, 10, -4 }, { 9483, 10, -4 }, { -7941, 10, -4 }, { -2489, 10, -4 }, { 4245, 10, -4 }, { -9862, 10, -4 }, { 107, 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 "0053423300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1134504, 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 { 57351, 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 { "10050765 1 18410854383384009696", "10290309 65 17904479606315378308", "10462674 296 17264964478501057830", "10483366 6 18339345441305688007", "10940486 97 18334582355885389708", "11014199 57 17905888432908056826", "11227688 84 17324947222155233809", "11513181 2 18127965321906906639", "11756154 67 18122349235982579203", "12107183 9 18119237364804902050", "12788726 201 18262230135733008210", "138480 1 16826430308511598113", "14251757 5 18410856585742188890", "14444916 359 18125739889065560729", "14659021 117 18266168624937933712", "14790565 3 18194683657314862161", "14844126 61 18336551598764521793", "14866123 147 18412826898179473667", "15230672 131 18121501259452240054", "15250474 111 18261944172863372778", "15297060 5 18199468766331085560", "15320295 44 18262528095538129468", "15320467 1 18411135883038851738", "15400415 2 18267021644298974584", "15439362 3 17688307885902840677", "15927050 60 18125998257682409853", "16719943 64 18339357453269106363", "20775438 99 16758831788687241751", "20775530 9 18050277365193557307", "21133410 171 17402274651336199738", "21344244 246 17905871601997061861", "23516275 137 17831885463635074530", "23559900 14 17474660028708991175", "23569943 247 14332019062608035300", "3882209 13 17334172077536770987", "4435113 14 17774181058064422342", "4573279 73 18046072820371872932", "463206 1 17830735722417752147", "508706 21 18272092686109090310", "5265222 85 18411703153661113113", "581034 39 18338808835537220758", "613672 6 17764280122969749939", "6176135 31 18122055399899554418", "653340 110 18339908420611697936", "6700243 42 17695668342639152454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59368, 10, -2 }, { 1436, 10, -2 }, { 819, 10, -2 }, { 89, 10, -2 }, { 2746, 10, -2 }, { 864, 10, -2 }, { 7, 10, -2 }, { -698, 10, -2 }, { 39, 10, -2 }, { -1189, 10, -2 }, { 1, 10, 0 }, { 51, 10, -2 }, { -17, 10, -2 }, { -16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1280999, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3247, 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, 81, 69, 21, 18, 91, 68, 113, 59, 119, 49, 15, 16, 89, 48, 47, 10, 70, 117, 110, 75, 35, 99, 57, 84, 104, 95, 79, 100, 66, 23, 65, 86, 90, 43, 33, 37, 26, 61, 78, 112, 67, 96, 83, 107, 44, 74, 87, 52, 25, 41, 118, 115, 73, 102, 5, 111, 24, 116, 63, 82, 108, 22, 60, 121, 58, 109, 30, 105, 101, 114, 42, 53, 77, 92, 46, 19, 14, 2, 120, 98, 32, 76, 80, 31, 17, 85, 20, 11, 8, 93, 13, 103, 55, 50, 56, 64, 39, 29, 54, 97, 106, 71, 88, 94, 3, 6, 40, 38, 51, 45, 28, 9, 12, 72, 4, 36, 62, 27, 7, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.36", "10 0.09", "11 -0.15", "12 0.09", "13 -0.15", "14 0.54", "15 0.54", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.05", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.14", "29 0.54", "3 -0.57", "30 0.28", "31 0.28", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "5 -0.57", "6 -0.55", "7 -0.41", "8 -0.52", "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 { 9, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 12 19 20 21 22 23 rings", "6 18 25 26 27 28 29 rings", "6 9 10 11 13 16 17 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }