PC-Compounds ::= { { id { id cid 11717831 }, 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 }, element { s, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 26, 26, 26 }, aid2 { 22, 26, 12, 13, 27, 22, 23, 23, 39, 40, 24, 25, 27, 43, 44, 10, 11, 12, 28, 11, 29, 30, 31, 32, 33, 34, 14, 15, 17, 35, 18, 36, 17, 18, 19, 37, 38, 20, 21, 22, 24, 23, 25, 27, 41, 42 }, order { single, single, single, single, double, single, double, single, single, single, triple, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, 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, 42, 43, 44 }, conformers { { x { { -38596, 10, -4 }, { 50142, 10, -4 }, { -68623, 10, -4 }, { -33159, 10, -4 }, { -31073, 10, -4 }, { -3148, 10, -4 }, { 3272, 10, -4 }, { -69014, 10, -4 }, { 69137, 10, -4 }, { 66996, 10, -4 }, { 7125, 10, -3 }, { 57002, 10, -4 }, { 3665, 10, -3 }, { 30846, 10, -4 }, { 28627, 10, -4 }, { 8995, 10, -4 }, { 17018, 10, -4 }, { 14799, 10, -4 }, { -5347, 10, -4 }, { -13522, 10, -4 }, { -1122, 10, -3 }, { -27194, 10, -4 }, { -24994, 10, -4 }, { -7772, 10, -4 }, { -3191, 10, -4 }, { -53485, 10, -4 }, { -64398, 10, -4 }, { 77712, 10, -4 }, { 56883, 10, -4 }, { 74325, 10, -4 }, { 64012, 10, -4 }, { 81442, 10, -4 }, { 60273, 10, -4 }, { 50592, 10, -4 }, { 3675, 10, -3 }, { 33094, 10, -4 }, { 12658, 10, -4 }, { 8693, 10, -4 }, { -26826, 10, -4 }, { -41151, 10, -4 }, { -51215, 10, -4 }, { -57114, 10, -4 }, { -65397, 10, -4 }, { -7634, 10, -3 } }, y { { -15166, 10, -4 }, { 2232, 10, -4 }, { -2349, 10, -3 }, { 10666, 10, -4 }, { 3416, 10, -3 }, { -27142, 10, -4 }, { 41791, 10, -4 }, { -22901, 10, -4 }, { -1131, 10, -3 }, { -22128, 10, -4 }, { -25452, 10, -4 }, { -4055, 10, -4 }, { 3579, 10, -4 }, { 5001, 10, -4 }, { 3549, 10, -4 }, { 6364, 10, -4 }, { 6392, 10, -4 }, { 4942, 10, -4 }, { 7818, 10, -4 }, { -3404, 10, -4 }, { 20479, 10, -4 }, { -1465, 10, -4 }, { 21349, 10, -4 }, { -16561, 10, -4 }, { 32287, 10, -4 }, { -8574, 10, -4 }, { -18962, 10, -4 }, { -4852, 10, -4 }, { -24704, 10, -4 }, { -23275, 10, -4 }, { -30309, 10, -4 }, { -28807, 10, -4 }, { 3593, 10, -4 }, { -11291, 10, -4 }, { 5386, 10, -4 }, { 2443, 10, -4 }, { 7559, 10, -4 }, { 4899, 10, -4 }, { 41455, 10, -4 }, { 34352, 10, -4 }, { -5827, 10, -4 }, { 315, 10, -4 }, { -19088, 10, -4 }, { -29872, 10, -4 } }, z { { 521, 10, -3 }, { -4056, 10, -4 }, { 8508, 10, -4 }, { 3125, 10, -4 }, { 1486, 10, -4 }, { 2596, 10, -4 }, { -215, 10, -3 }, { -14466, 10, -4 }, { 1354, 10, -4 }, { -8604, 10, -4 }, { 5397, 10, -4 }, { 6762, 10, -4 }, { -2888, 10, -4 }, { 9715, 10, -4 }, { -14298, 10, -4 }, { -501, 10, -4 }, { 10909, 10, -4 }, { -13105, 10, -4 }, { 733, 10, -4 }, { 2169, 10, -4 }, { 505, 10, -4 }, { 3312, 10, -4 }, { 1722, 10, -4 }, { 2405, 10, -4 }, { -967, 10, -4 }, { -2763, 10, -4 }, { -211, 10, -3 }, { 21, 10, -4 }, { -11507, 10, -4 }, { -16496, 10, -4 }, { 11822, 10, -4 }, { 6894, 10, -4 }, { 13896, 10, -4 }, { 11962, 10, -4 }, { 18822, 10, -4 }, { -24141, 10, -4 }, { 20804, 10, -4 }, { -22103, 10, -4 }, { -4104, 10, -4 }, { 2496, 10, -4 }, { -13109, 10, -4 }, { 2498, 10, -4 }, { -23148, 10, -4 }, { -15294, 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 "00B2CCC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 895937, 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 { 45672, 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 { "10411042 1 18410293648964001457", "12166972 35 17967252030777628165", "12236239 1 17821732727925320804", "12645989 146 18341333365916834638", "12741549 16 17561362876846769728", "12760667 363 18409451397208024795", "12895836 83 9511458913949113247", "13140716 1 18338810026050686273", "13533116 47 18410011083133695110", "13782708 43 18059855052148159406", "13862211 1 18411702123258832199", "14068700 675 18272090539163485961", "14294032 229 17970622988207441365", "14347332 77 18335981961641764306", "15042514 8 18410013208710275800", "15188451 53 18408037403932771006", "15927050 60 17978229362001723995", "16087824 20 18337953361012672261", "20028762 73 18129944610899550111", "21267235 1 18408326600638278787", "21792961 116 18187078456757657423", "22224240 67 10447936079236042047", "23402539 116 18339921524425568596", "23522609 53 18053417449864443825", "23559900 14 18192710266319332473", "3004659 81 17822288015635922202", "3383291 50 18407757053948206234", "3633792 109 17385722508743272430", "5104073 3 15553623793756580354", "5265222 85 18342185475561447630", "5718773 13 18413386548786050598", "59755656 215 18334292063293223698", "6138700 20 18408885139977103427" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52285, 10, -2 }, { 172, 10, -1 }, { 377, 10, -2 }, { 101, 10, -2 }, { 76, 10, -1 }, { 248, 10, -2 }, { -19, 10, -2 }, { -1988, 10, -2 }, { -92, 10, -2 }, { -29, 10, -1 }, { -8, 10, -2 }, { 25, 10, -2 }, { -2, 10, -1 }, { -43, 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 { 1108768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2939, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 47, 75, 9, 85, 105, 116, 17, 77, 55, 33, 36, 35, 21, 46, 29, 70, 88, 45, 78, 18, 113, 63, 73, 109, 14, 39, 19, 68, 86, 71, 66, 54, 80, 15, 87, 62, 28, 24, 91, 98, 106, 34, 61, 83, 58, 89, 27, 6, 74, 7, 20, 59, 60, 84, 42, 30, 112, 25, 76, 2, 56, 108, 8, 3, 12, 52, 67, 100, 107, 26, 53, 5, 32, 94, 13, 79, 81, 114, 97, 10, 115, 99, 96, 48, 69, 65, 51, 16, 101, 103, 57, 4, 41, 117, 110, 93, 40, 92, 22, 31, 50, 111, 72, 37, 64, 82, 43, 11, 95, 38, 44, 102, 104, 49, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.33", "10 -0.2", "11 -0.2", "12 0.38", "13 0.08", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "2 -0.36", "20 0.07", "21 0.07", "22 0.41", "23 0.41", "24 0.48", "25 0.48", "26 0.29", "27 0.57", "28 0.1", "29 0.1", "3 -0.57", "30 0.1", "31 0.1", "32 0.1", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.62", "40 0.4", "43 0.37", "44 0.37", "5 -0.9", "6 -0.56", "7 -0.56", "8 -0.8", "9 -0.19" } }, { 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 { 76, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 4 5 23 cation", "6 13 14 15 16 17 18 rings", "6 4 19 20 21 22 23 rings" } } }, count { heavy-atom 27, 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 4 } } }