PC-Compounds ::= { { id { id cid 4986791 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 10, 18, 12, 14, 20, 32, 26, 51, 31, 34, 8, 12, 13, 9, 11, 35, 10, 14, 12, 17, 19, 16, 36, 37, 15, 18, 22, 24, 25, 20, 38, 23, 21, 39, 26, 26, 40, 27, 41, 28, 42, 29, 43, 30, 44, 28, 45, 46, 31, 47, 31, 48, 33, 49, 50, 52, 53, 54, 55, 56, 57 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 35, 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 }, conformers { { x { { -11218, 10, -4 }, { 8822, 10, -4 }, { -16531, 10, -4 }, { -32386, 10, -4 }, { -26853, 10, -4 }, { 69612, 10, -4 }, { 9426, 10, -4 }, { 2768, 10, -4 }, { -5881, 10, -4 }, { -4737, 10, -4 }, { -5072, 10, -4 }, { 5239, 10, -4 }, { 19893, 10, -4 }, { -1507, 10, -3 }, { -22401, 10, -4 }, { 33098, 10, -4 }, { -15192, 10, -4 }, { -20106, 10, -4 }, { -2298, 10, -4 }, { -22527, 10, -4 }, { -9632, 10, -4 }, { -31531, 10, -4 }, { -26942, 10, -4 }, { 40812, 10, -4 }, { 37548, 10, -4 }, { -19748, 10, -4 }, { -38345, 10, -4 }, { -3606, 10, -3 }, { 53103, 10, -4 }, { 49841, 10, -4 }, { 5762, 10, -3 }, { -43121, 10, -4 }, { -55753, 10, -4 }, { 73625, 10, -4 }, { 10277, 10, -4 }, { 17645, 10, -4 }, { 20121, 10, -4 }, { -17372, 10, -4 }, { 5556, 10, -4 }, { -7363, 10, -4 }, { -33458, 10, -4 }, { -25232, 10, -4 }, { 37418, 10, -4 }, { 31585, 10, -4 }, { -45461, 10, -4 }, { -41404, 10, -4 }, { 59118, 10, -4 }, { 52743, 10, -4 }, { -40667, 10, -4 }, { -44742, 10, -4 }, { -23554, 10, -4 }, { -64185, 10, -4 }, { -58224, 10, -4 }, { -54391, 10, -4 }, { 66753, 10, -4 }, { 74995, 10, -4 }, { 83383, 10, -4 } }, y { { -26975, 10, -4 }, { -11995, 10, -4 }, { -894, 10, -3 }, { 33513, 10, -4 }, { 50665, 10, -4 }, { -707, 10, -3 }, { 2376, 10, -4 }, { 3056, 10, -4 }, { -9064, 10, -4 }, { -15626, 10, -4 }, { 15621, 10, -4 }, { -8512, 10, -4 }, { 11649, 10, -4 }, { -1428, 10, -3 }, { -26547, 10, -4 }, { 6679, 10, -4 }, { 18782, 10, -4 }, { -32262, 10, -4 }, { 2424, 10, -3 }, { 30547, 10, -4 }, { 36002, 10, -4 }, { -324, 10, -2 }, { -43813, 10, -4 }, { -172, 10, -3 }, { 10501, 10, -4 }, { 39155, 10, -4 }, { -43958, 10, -4 }, { -49645, 10, -4 }, { -6347, 10, -4 }, { 5875, 10, -4 }, { -2549, 10, -4 }, { 24191, 10, -4 }, { 3165, 10, -3 }, { -2799, 10, -4 }, { 1684, 10, -4 }, { 21684, 10, -4 }, { 1232, 10, -3 }, { 1224, 10, -3 }, { 21912, 10, -4 }, { 42619, 10, -4 }, { -28142, 10, -4 }, { -48314, 10, -4 }, { -4747, 10, -4 }, { 17082, 10, -4 }, { -48556, 10, -4 }, { -58642, 10, -4 }, { -12907, 10, -4 }, { 9217, 10, -4 }, { 16884, 10, -4 }, { 18869, 10, -4 }, { 55344, 10, -4 }, { 2477, 10, -3 }, { 39104, 10, -4 }, { 3707, 10, -3 }, { -6422, 10, -4 }, { 806, 10, -3 }, { -7334, 10, -4 } }, z { { -12765, 10, -4 }, { -28151, 10, -4 }, { 23775, 10, -4 }, { -11133, 10, -4 }, { 1002, 10, -3 }, { 5786, 10, -4 }, { -936, 10, -3 }, { 366, 10, -3 }, { 2707, 10, -4 }, { -8857, 10, -4 }, { 5313, 10, -4 }, { -17031, 10, -4 }, { -13206, 10, -4 }, { 12881, 10, -4 }, { 8962, 10, -4 }, { -8163, 10, -4 }, { -3759, 10, -4 }, { -365, 10, -3 }, { 15931, 10, -4 }, { -2215, 10, -4 }, { 17475, 10, -4 }, { 17758, 10, -4 }, { -7434, 10, -4 }, { -16129, 10, -4 }, { 4454, 10, -4 }, { 8404, 10, -4 }, { 13915, 10, -4 }, { 1368, 10, -4 }, { -11433, 10, -4 }, { 9151, 10, -4 }, { 1208, 10, -4 }, { -12269, 10, -4 }, { -16006, 10, -4 }, { 18796, 10, -4 }, { 11518, 10, -4 }, { -9445, 10, -4 }, { -24151, 10, -4 }, { -1216, 10, -3 }, { 23071, 10, -4 }, { 25791, 10, -4 }, { 27564, 10, -4 }, { -17173, 10, -4 }, { -25996, 10, -4 }, { 10715, 10, -4 }, { 20715, 10, -4 }, { -1547, 10, -4 }, { -17666, 10, -4 }, { 19054, 10, -4 }, { -20052, 10, -4 }, { -2812, 10, -4 }, { 17883, 10, -4 }, { -17082, 10, -4 }, { -8374, 10, -4 }, { -25423, 10, -4 }, { 26517, 10, -4 }, { 19222, 10, -4 }, { 2082, 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 "004C17A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1039918, 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 { 55942, 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 { "10074138 170 18413390916951848938", "10119406 146 18268143172192510030", "10305334 12 18117268161086494386", "10721379 63 17185873887973407421", "10864689 126 18191846003864201959", "11991303 11 18114464465941721615", "12160290 23 17901146054842474657", "12342043 65 17128779827351664654", "12422481 6 17701005315845056459", "12633046 712 16811257550697393451", "12643181 29 18051430470415413638", "12788726 201 18192164887240610198", "13692114 37 18268161855305061033", "14068700 675 18189055468389057502", "15775530 1 17914925078732847622", "1813 80 17981335799872283618", "19301679 30 18338531827722922770", "19319366 153 18051117113626731221", "20642791 105 18334856138395324318", "21304303 282 18266167345259362037", "21639891 77 18341610468505925601", "3380486 145 17628052792746569868", "345986 75 18189047763091401266", "376196 1 17555732106318682244", "3886686 26 18121783816639520082", "4258327 124 17968393294363322220", "4409770 3 18409453579077459875", "463206 1 17901669585808743130", "57527358 35 16154862143871923101", "59444896 2 17751894983639817355", "59755656 520 18262786363914853292", "6086070 43 18122334947006576847", "6669772 16 18194678159957105679", "6691757 9 18339923689357955456", "6695519 79 17623323505678848161", "79837 15 18267877081271298872", "9981440 41 17916298347412581548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65951, 10, -2 }, { 1174, 10, -2 }, { 683, 10, -2 }, { 207, 10, -2 }, { 2392, 10, -2 }, { 37, 10, -2 }, { -8, 10, -2 }, { -301, 10, -2 }, { 153, 10, -2 }, { -1573, 10, -2 }, { 144, 10, -2 }, { 4, 10, -2 }, { -5, 10, -2 }, { 203, 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 { 1466999, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3519, 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, 27, 15, 8, 6, 21, 18, 11, 29, 17, 16, 12, 19, 22, 28, 4, 23, 26, 24, 10, 25, 13, 5, 9, 14, 3, 20, 2, 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 { "45", "1 -0.16", "10 0.09", "11 -0.14", "12 0.62", "13 0.44", "14 0.47", "15 0.09", "16 -0.14", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.28", "34 0.28", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.53", "51 0.45", "6 -0.36", "7 -0.66", "8 0.58", "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 { 64, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 9 10 12 rings", "6 1 9 10 14 15 18 rings", "6 11 17 19 20 21 26 rings", "6 15 18 22 23 27 28 rings", "6 16 24 25 29 30 31 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }