PC-Compounds ::= { { id { id cid 4789380 }, 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 }, element { o, o, o, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 10, 12, 25, 29, 8, 10, 31, 7, 9, 7, 11, 12, 10, 9, 15, 16, 13, 30, 14, 17, 18, 21, 22, 19, 32, 20, 33, 23, 34, 24, 35, 20, 36, 37, 26, 38, 27, 39, 25, 40, 25, 41, 28, 42, 28, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 12, right 11, rtop 13, rbottom 30, parity any, 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 }, conformers { { x { { 275, 10, -3 }, { 19791, 10, -4 }, { -57647, 10, -4 }, { 1794, 10, -4 }, { 4224, 10, -4 }, { 5203, 10, -4 }, { 4092, 10, -4 }, { 193, 10, -3 }, { 3147, 10, -4 }, { 2818, 10, -4 }, { -6428, 10, -4 }, { 18651, 10, -4 }, { -19861, 10, -4 }, { 30726, 10, -4 }, { 861, 10, -4 }, { 3281, 10, -4 }, { -25481, 10, -4 }, { -26698, 10, -4 }, { 1007, 10, -4 }, { 2216, 10, -4 }, { 36266, 10, -4 }, { 36112, 10, -4 }, { -38229, 10, -4 }, { -39445, 10, -4 }, { -45211, 10, -4 }, { 47634, 10, -4 }, { 47481, 10, -4 }, { 53241, 10, -4 }, { -64225, 10, -4 }, { -64, 10, -2 }, { 907, 10, -4 }, { -84, 10, -4 }, { 4216, 10, -4 }, { -20144, 10, -4 }, { -22334, 10, -4 }, { 18, 10, -3 }, { 233, 10, -3 }, { 31944, 10, -4 }, { 3168, 10, -3 }, { -42667, 10, -4 }, { -44308, 10, -4 }, { 52116, 10, -4 }, { 51846, 10, -4 }, { 62091, 10, -4 }, { -58785, 10, -4 }, { -73986, 10, -4 }, { -66116, 10, -4 } }, y { { -7473, 10, -4 }, { -35096, 10, -4 }, { -686, 10, -4 }, { 14748, 10, -4 }, { 6192, 10, -4 }, { -16973, 10, -4 }, { -2592, 10, -4 }, { 24226, 10, -4 }, { 19813, 10, -4 }, { 1242, 10, -4 }, { -2336, 10, -3 }, { -23214, 10, -4 }, { -17408, 10, -4 }, { -14839, 10, -4 }, { 37821, 10, -4 }, { 29291, 10, -4 }, { -12221, 10, -4 }, { -1708, 10, -3 }, { 47164, 10, -4 }, { 42908, 10, -4 }, { -8517, 10, -4 }, { -13582, 10, -4 }, { -658, 10, -3 }, { -11438, 10, -4 }, { -6188, 10, -4 }, { -629, 10, -4 }, { -5696, 10, -4 }, { 781, 10, -4 }, { -612, 10, -4 }, { -33939, 10, -4 }, { 17974, 10, -4 }, { 41212, 10, -4 }, { 26122, 10, -4 }, { -12463, 10, -4 }, { -21177, 10, -4 }, { 57759, 10, -4 }, { 50194, 10, -4 }, { -9571, 10, -4 }, { -18605, 10, -4 }, { -2503, 10, -4 }, { -11468, 10, -4 }, { 4419, 10, -4 }, { -4595, 10, -4 }, { 6925, 10, -4 }, { 5449, 10, -4 }, { 413, 10, -3 }, { -10778, 10, -4 } }, z { { -23789, 10, -4 }, { 6548, 10, -4 }, { 2508, 10, -4 }, { -17686, 10, -4 }, { 8932, 10, -4 }, { 2465, 10, -4 }, { -612, 10, -4 }, { -741, 10, -3 }, { 5776, 10, -4 }, { -15211, 10, -4 }, { 4528, 10, -4 }, { 3719, 10, -4 }, { 3999, 10, -4 }, { 1847, 10, -4 }, { -10411, 10, -4 }, { 1606, 10, -3 }, { 1557, 10, -3 }, { -8065, 10, -4 }, { -73, 10, -4 }, { 1315, 10, -3 }, { 12809, 10, -4 }, { -10812, 10, -4 }, { 15065, 10, -4 }, { -8569, 10, -4 }, { 2996, 10, -4 }, { 11045, 10, -4 }, { -12577, 10, -4 }, { -1648, 10, -4 }, { -10155, 10, -4 }, { 707, 10, -3 }, { -27277, 10, -4 }, { -20691, 10, -4 }, { 26418, 10, -4 }, { 25035, 10, -4 }, { -17137, 10, -4 }, { -2312, 10, -4 }, { 21205, 10, -4 }, { 22718, 10, -4 }, { -19361, 10, -4 }, { 24107, 10, -4 }, { -18264, 10, -4 }, { 19554, 10, -4 }, { -22461, 10, -4 }, { -3023, 10, -4 }, { -17479, 10, -4 }, { -87, 10, -2 }, { -13765, 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 "0049148400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1072137, 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 { 45704, 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 { "10006869 2 18339068277595570226", "10165383 225 17107111931827373161", "10930396 42 18194937804363903832", "11582403 64 15548250806822923312", "11646440 116 18337123305992612459", "12156800 1 17611710493751473233", "12166972 35 18130504228131818619", "12516196 113 18411700993234098923", "12788726 201 18335424522025706864", "13004483 165 18266169539840138931", "13132413 78 18410584976078328107", "13134695 92 18409725145559733743", "133893 2 17615380977091865606", "13911987 19 18188507855532021326", "14068700 675 18131060542149966169", "14081887 123 18266457603370209800", "14170010 4 18411697716806899115", "14955137 171 18193863602119163546", "15131766 46 16054880318164484890", "15210252 30 18260832626610781932", "15439362 3 18123467443450150617", "1601671 61 18335420175002436322", "17138139 8 17113490903213502037", "17980427 23 17632589261921992209", "20600515 1 18268451168528528062", "20642791 239 17679611044893968572", "21033648 29 17846491526580866867", "21641784 216 18189069615721252356", "21860390 5 18271806890437035829", "23558518 356 17758113696541477042", "23559900 14 18335978787856111667", "283562 15 18336551504327923562", "3493558 16 17603592885044278421", "35225 105 17766567850026377024", "465052 167 12175619602786085382", "469060 322 18335146354295588744", "6443956 14 18339642355672118600", "70251023 43 18050286972777721819", "81228 2 17971766475355682634", "9981440 41 17192009330702617778" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 964, 10, -2 }, { 468, 10, -2 }, { 166, 10, -2 }, { 655, 10, -2 }, { 712, 10, -2 }, { 28, 10, -2 }, { -535, 10, -2 }, { 7, 10, -1 }, { -121, 10, -2 }, { -87, 10, -2 }, { -3, 10, -2 }, { 3, 10, -1 }, { 18, 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 { 1262404, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3019, 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, 14, 12, 8, 6, 9, 16, 5, 13, 3, 17, 11, 10, 4, 2, 15, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.63", "11 -0.18", "12 0.47", "13 0.03", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.63", "6 0.03", "7 0.44", "8 0.12", "9 0.18" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 13 17 18 23 24 25 rings", "6 14 21 22 26 27 28 rings", "6 4 5 7 8 9 10 rings", "6 8 9 15 16 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }