PC-Compound ::= { id { id cid 18552651 }, 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, 63, 64, 65 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 14, 23, 33, 22, 10, 11, 12, 7, 14, 46, 17, 22, 52, 8, 9, 35, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 13, 44, 45, 15, 16, 17, 18, 47, 19, 48, 21, 20, 49, 20, 50, 51, 23, 53, 24, 28, 25, 27, 26, 54, 29, 32, 30, 55, 31, 56, 30, 34, 57, 33, 61, 58, 59, 60, 65, 62, 63, 64 }, order { 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, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 6, lbottom 14, right 21, rtop 23, rbottom 53, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -8879, 10, -4 }, { -45011, 10, -4 }, { -6044, 10, -4 }, { 37352, 10, -4 }, { 3225, 10, -4 }, { -23718, 10, -4 }, { 16059, 10, -4 }, { 23372, 10, -4 }, { 24775, 10, -4 }, { 28728, 10, -4 }, { 30086, 10, -4 }, { 42802, 10, -4 }, { 54574, 10, -4 }, { -8324, 10, -4 }, { 67484, 10, -4 }, { 52571, 10, -4 }, { -20557, 10, -4 }, { 7839, 10, -3 }, { 63478, 10, -4 }, { 76387, 10, -4 }, { -2764, 10, -3 }, { -16222, 10, -4 }, { -39547, 10, -4 }, { -21093, 10, -4 }, { -34622, 10, -4 }, { -39184, 10, -4 }, { -12125, 10, -4 }, { -4701, 10, -3 }, { -30215, 10, -4 }, { -16686, 10, -4 }, { -5775, 10, -3 }, { -53711, 10, -4 }, { -56084, 10, -4 }, { -34861, 10, -4 }, { 14195, 10, -4 }, { 31824, 10, -4 }, { 16853, 10, -4 }, { 19133, 10, -4 }, { 33288, 10, -4 }, { 34291, 10, -4 }, { 20351, 10, -4 }, { 21861, 10, -4 }, { 36845, 10, -4 }, { 46356, 10, -4 }, { 35145, 10, -4 }, { 276, 10, -3 }, { 69184, 10, -4 }, { 42601, 10, -4 }, { 88442, 10, -4 }, { 61924, 10, -4 }, { 8488, 10, -3 }, { -31751, 10, -4 }, { -24266, 10, -4 }, { -4188, 10, -3 }, { -1538, 10, -4 }, { -45036, 10, -4 }, { -9561, 10, -4 }, { -5935, 10, -3 }, { -55174, 10, -4 }, { -58096, 10, -4 }, { -65709, 10, -4 }, { -26605, 10, -4 }, { -42255, 10, -4 }, { -3924, 10, -3 }, { -61606, 10, -4 } }, y { { -22745, 10, -4 }, { -14931, 10, -4 }, { 4573, 10, -4 }, { -12941, 10, -4 }, { -22278, 10, -4 }, { -482, 10, -3 }, { -25465, 10, -4 }, { -12797, 10, -4 }, { -33364, 10, -4 }, { -4705, 10, -4 }, { -24585, 10, -4 }, { -4946, 10, -4 }, { 3341, 10, -4 }, { -21173, 10, -4 }, { -1873, 10, -4 }, { 16233, 10, -4 }, { -17969, 10, -4 }, { 5804, 10, -4 }, { 23911, 10, -4 }, { 18695, 10, -4 }, { -28368, 10, -4 }, { 5686, 10, -4 }, { -2704, 10, -3 }, { 19288, 10, -4 }, { 21391, 10, -4 }, { 34159, 10, -4 }, { 29954, 10, -4 }, { -37147, 10, -4 }, { 44824, 10, -4 }, { 4272, 10, -3 }, { -30842, 10, -4 }, { 36162, 10, -4 }, { -17332, 10, -4 }, { 58581, 10, -4 }, { -31723, 10, -4 }, { -1568, 10, -3 }, { -6486, 10, -4 }, { -41773, 10, -4 }, { -37654, 10, -4 }, { 3662, 10, -4 }, { -473, 10, -4 }, { -21449, 10, -4 }, { -30749, 10, -4 }, { -11482, 10, -4 }, { 1396, 10, -4 }, { -20381, 10, -4 }, { -11911, 10, -4 }, { 20519, 10, -4 }, { 1743, 10, -4 }, { 33965, 10, -4 }, { 24677, 10, -4 }, { -2937, 10, -4 }, { -38494, 10, -4 }, { 13346, 10, -4 }, { 28508, 10, -4 }, { -4776, 10, -3 }, { 50915, 10, -4 }, { 26801, 10, -4 }, { 39944, 10, -4 }, { 43187, 10, -4 }, { -35555, 10, -4 }, { 65784, 10, -4 }, { 62118, 10, -4 }, { 5874, 10, -3 }, { -8583, 10, -4 } }, z { { 26306, 10, -4 }, { -9355, 10, -4 }, { 15846, 10, -4 }, { -3516, 10, -4 }, { 6568, 10, -4 }, { 4005, 10, -4 }, { 12411, 10, -4 }, { 16915, 10, -4 }, { 2621, 10, -4 }, { 506, 10, -3 }, { -8755, 10, -4 }, { -14485, 10, -4 }, { -10077, 10, -4 }, { 14128, 10, -4 }, { -10928, 10, -4 }, { -5143, 10, -4 }, { 6061, 10, -4 }, { -6844, 10, -4 }, { -1061, 10, -4 }, { -1909, 10, -4 }, { 1289, 10, -4 }, { 9054, 10, -4 }, { -6503, 10, -4 }, { 5575, 10, -4 }, { 291, 10, -3 }, { -368, 10, -4 }, { 4961, 10, -4 }, { -12103, 10, -4 }, { -984, 10, -4 }, { 1679, 10, -4 }, { -18825, 10, -4 }, { -3197, 10, -4 }, { -16857, 10, -4 }, { -4477, 10, -4 }, { 21226, 10, -4 }, { 2331, 10, -3 }, { 23053, 10, -4 }, { -1593, 10, -4 }, { 8068, 10, -4 }, { 9375, 10, -4 }, { -636, 10, -4 }, { -1531, 10, -3 }, { -14813, 10, -4 }, { -22578, 10, -4 }, { -19166, 10, -4 }, { -3403, 10, -4 }, { -14731, 10, -4 }, { -4578, 10, -4 }, { -7501, 10, -4 }, { 2742, 10, -4 }, { 1262, 10, -4 }, { -1889, 10, -4 }, { 3403, 10, -4 }, { 3675, 10, -4 }, { 6951, 10, -4 }, { -11478, 10, -4 }, { 123, 10, -3 }, { -2408, 10, -4 }, { -13367, 10, -4 }, { 3965, 10, -4 }, { -24408, 10, -4 }, { -4439, 10, -4 }, { 2782, 10, -4 }, { -1451, 10, -3 }, { -19961, 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 "011B174B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 822785, 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 { 50748, 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 { "10190206 1 18335701684934588244", "10670039 82 18409166641166112504", "11200772 71 18409725128479695357", "11297010 23 16895102523412773469", "11505856 67 18338792300519987413", "11513181 2 18341057298335845550", "12788726 201 18335976532497465715", "13540713 5 18189041010980981370", "13690498 29 18130503119397253551", "14068700 675 18264766734748866076", "14114211 80 17840033935898636881", "14289278 72 7853296500562811610", "14556957 393 18336275650856580349", "14681490 219 18339640161064870351", "14790565 3 17906454321030896417", "14932701 244 18409444812643099029", "15198563 99 18412544349265962229", "15276724 80 18341898463823343759", "15289351 153 18335415799907127418", "15705408 1 17762873856646501199", "15927050 60 18338796710976854569", "15968369 153 18264795266369574265", "16114785 44 18262255338912058587", "23516275 100 17980192312639853832", "249057 25 18114727271260488978", "255183 451 17840858900891087535", "4353968 344 18341894104790273806", "508706 21 18336556014249280536", "563151 74 14996270410407438482", "563151 97 18334580122897709338", "5969126 39 18271245031352527703", "6036956 94 17900272097834105028", "6058803 2 18117823413983657187", "6371009 1 18261111941588123652", "6608658 132 18410852196196090855", "6898599 12 18266176137305765405", "7288768 16 17604442799010854760", "999808 66 12031526413944267558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66715, 10, -2 }, { 1747, 10, -2 }, { 717, 10, -2 }, { 155, 10, -2 }, { 2913, 10, -2 }, { 764, 10, -2 }, { 3, 10, -1 }, { 498, 10, -2 }, { -984, 10, -2 }, { -1332, 10, -2 }, { -82, 10, -2 }, { -56, 10, -2 }, { -143, 10, -2 }, { -238, 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 { 1433615, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3664, 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 { 4, 38, 22, 94, 54, 72, 92, 69, 90, 84, 97, 100, 98, 99, 24, 66, 95, 47, 106, 101, 105, 59, 28, 27, 39, 31, 53, 91, 61, 93, 82, 73, 13, 67, 60, 89, 85, 83, 58, 104, 80, 41, 55, 68, 81, 103, 30, 37, 44, 86, 8, 35, 96, 57, 63, 12, 78, 76, 52, 87, 62, 70, 74, 23, 79, 5, 25, 88, 20, 49, 29, 50, 40, 42, 43, 64, 45, 36, 102, 48, 75, 77, 11, 21, 65, 32, 46, 26, 51, 56, 71, 1, 9, 15, 10, 19, 17, 18, 14, 2, 34, 16, 33, 3, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 -0.57", "10 0.27", "11 0.27", "12 0.41", "13 -0.14", "14 0.62", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.11", "22 0.54", "23 0.09", "24 0.09", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.14", "33 -0.01", "34 0.14", "4 -0.81", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.54", "61 0.15", "65 0.15", "7 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "5 2 23 28 31 33 rings", "6 13 15 16 18 19 20 rings", "6 24 25 26 27 29 30 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 34, 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 4 } }