PC-Compounds ::= { { id { id cid 10089 }, 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 }, element { 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 13, 14, 11, 5, 7, 8, 6, 9, 10, 11, 6, 12, 27, 28, 29, 13, 30, 31, 14, 32, 33, 16, 18, 17, 19, 15, 34, 35, 36, 37, 38, 39, 40, 20, 41, 42, 21, 43, 22, 44, 23, 45, 24, 46, 47, 48, 49, 25, 50, 26, 51, 25, 52, 26, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 12, below 27, 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 }, conformers { { x { { -56008, 10, -4 }, { 13873, 10, -4 }, { -30314, 10, -4 }, { 8712, 10, -4 }, { -17896, 10, -4 }, { -5514, 10, -4 }, { -31866, 10, -4 }, { -41903, 10, -4 }, { 9621, 10, -4 }, { 20316, 10, -4 }, { 10843, 10, -4 }, { -16925, 10, -4 }, { -44942, 10, -4 }, { -54746, 10, -4 }, { 1033, 10, -3 }, { 14951, 10, -4 }, { 33057, 10, -4 }, { 5038, 10, -4 }, { 16883, 10, -4 }, { 12461, 10, -4 }, { 15769, 10, -4 }, { 43419, 10, -4 }, { 5858, 10, -4 }, { 27245, 10, -4 }, { 11224, 10, -4 }, { 40513, 10, -4 }, { -18275, 10, -4 }, { -6171, 10, -4 }, { -6328, 10, -4 }, { -3183, 10, -3 }, { -23978, 10, -4 }, { -42398, 10, -4 }, { -41923, 10, -4 }, { -17115, 10, -4 }, { -2523, 10, -3 }, { -8767, 10, -4 }, { -44928, 10, -4 }, { -4641, 10, -3 }, { -63433, 10, -4 }, { -55076, 10, -4 }, { 814, 10, -4 }, { 18274, 10, -4 }, { 18193, 10, -4 }, { 3546, 10, -3 }, { 359, 10, -4 }, { 6845, 10, -4 }, { 22205, 10, -4 }, { 12064, 10, -4 }, { 4739, 10, -4 }, { 19848, 10, -4 }, { 5375, 10, -3 }, { 2216, 10, -4 }, { 24995, 10, -4 }, { 11816, 10, -4 }, { 48581, 10, -4 } }, y { { -3573, 10, -4 }, { 2547, 10, -4 }, { -561, 10, -3 }, { -85, 10, -3 }, { 17, 10, -3 }, { -5412, 10, -4 }, { -2821, 10, -4 }, { -446, 10, -4 }, { 14544, 10, -4 }, { -7889, 10, -4 }, { -5431, 10, -4 }, { -2945, 10, -4 }, { -8846, 10, -4 }, { -6516, 10, -4 }, { -20401, 10, -4 }, { 1911, 10, -3 }, { -4594, 10, -4 }, { 22529, 10, -4 }, { -16825, 10, -4 }, { -23415, 10, -4 }, { 32919, 10, -4 }, { -10876, 10, -4 }, { 36337, 10, -4 }, { -23105, 10, -4 }, { 41531, 10, -4 }, { -2013, 10, -3 }, { 11054, 10, -4 }, { -2411, 10, -4 }, { -16354, 10, -4 }, { 7995, 10, -4 }, { -7434, 10, -4 }, { 10497, 10, -4 }, { -3373, 10, -4 }, { -13686, 10, -4 }, { 1432, 10, -4 }, { 1741, 10, -4 }, { -19789, 10, -4 }, { -6269, 10, -4 }, { -222, 10, -3 }, { -17382, 10, -4 }, { -24653, 10, -4 }, { -25421, 10, -4 }, { 12795, 10, -4 }, { 2554, 10, -4 }, { 19234, 10, -4 }, { -19507, 10, -4 }, { -19764, 10, -4 }, { -34207, 10, -4 }, { -18654, 10, -4 }, { 36969, 10, -4 }, { -8566, 10, -4 }, { 43056, 10, -4 }, { -30298, 10, -4 }, { 52283, 10, -4 }, { -25018, 10, -4 } }, z { { 12535, 10, -4 }, { -26011, 10, -4 }, { 459, 10, -4 }, { -2177, 10, -4 }, { -4637, 10, -4 }, { 2842, 10, -4 }, { 14803, 10, -4 }, { -6957, 10, -4 }, { -174, 10, -4 }, { 5562, 10, -4 }, { -17096, 10, -4 }, { -196, 10, -2 }, { 19861, 10, -4 }, { -1382, 10, -4 }, { -2015, 10, -3 }, { 11524, 10, -4 }, { 21, 10, -2 }, { -10242, 10, -4 }, { 15236, 10, -4 }, { -34897, 10, -4 }, { 13321, 10, -4 }, { 901, 10, -3 }, { -8445, 10, -4 }, { 22145, 10, -4 }, { 3337, 10, -4 }, { 19032, 10, -4 }, { -3372, 10, -4 }, { 13368, 10, -4 }, { 2451, 10, -4 }, { 16667, 10, -4 }, { 20802, 10, -4 }, { -629, 10, -3 }, { -17476, 10, -4 }, { -21644, 10, -4 }, { -25225, 10, -4 }, { -24855, 10, -4 }, { 19096, 10, -4 }, { 304, 10, -2 }, { -6478, 10, -4 }, { -2862, 10, -4 }, { -16944, 10, -4 }, { -14549, 10, -4 }, { 19709, 10, -4 }, { -5696, 10, -4 }, { -19374, 10, -4 }, { 18202, 10, -4 }, { -38308, 10, -4 }, { -36671, 10, -4 }, { -41029, 10, -4 }, { 22537, 10, -4 }, { 6582, 10, -4 }, { -16165, 10, -4 }, { 29967, 10, -4 }, { 4756, 10, -4 }, { 24415, 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 "0000276900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1011248, 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 { 35522, 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 { "10305334 12 16480746554131667608", "10382601 240 18268712894834668081", "107951 10 17468219063876242028", "11578080 2 17532070770291047500", "11582403 64 17263584582427035594", "11640471 11 17699843226881160365", "12160290 23 17542804009675716605", "12293681 25 17697028141921527925", "12293681 4 18049143498444472045", "12403259 327 18334018306641412027", "12633257 1 18342176683088282523", "12788726 201 17542752366809172992", "13134695 92 18334845126088848797", "133893 2 18123445422756665573", "13533116 47 18113903818913924587", "13544653 18 17822848671966200234", "13583140 156 18189052161243160203", "13965767 371 18059572550706361977", "14178342 30 17346591993775894247", "14713325 29 17411912678744558166", "14787075 74 18114462357629847306", "14943834 7 17481394477309516318", "14950920 106 18191893252482154475", "14955137 171 18130518508407382684", "15238133 3 17971205724937440433", "15420108 30 17916012654388115684", "17349148 13 17917421056333023895", "17980427 23 17559937965553216629", "1813 80 18271250425900087982", "18681886 176 17631174267323343788", "19078846 21 18263940860162371121", "20600515 1 18188214173920216438", "20723712 36 17632291298301945016", "20739085 24 18202001040631724496", "21330990 113 17345760673006824526", "21524375 3 17693661828159775221", "21756936 100 17109599116818476436", "23419403 2 17679266798790690004", "23558518 356 17402883922569021060", "23559900 14 16732700576044742619", "244849 19 17606927759993816573", "3286 77 18114184142406629507", "3380486 145 17914874475106152557", "35225 105 17257389439604672688", "394222 165 17983576587305322529", "497634 4 17389373811415070338", "513202 73 17983852277473262014", "57527585 103 15113694679200315158", "58260988 114 17320410199704900466", "5895379 119 16915687846300483297", "6786 2 17322131356103143548", "81228 2 17764600819276733628", "9841814 1 18337121115474628747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51835, 10, -2 }, { 805, 10, -2 }, { 372, 10, -2 }, { 27, 10, -1 }, { 1241, 10, -2 }, { 51, 10, -1 }, { 162, 10, -2 }, { -506, 10, -2 }, { -529, 10, -2 }, { -364, 10, -2 }, { -1, 10, -2 }, { -86, 10, -2 }, { -211, 10, -2 }, { -17, 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 { 110167, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2864, 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, 30, 48, 44, 19, 52, 14, 43, 33, 24, 29, 50, 28, 47, 23, 32, 46, 25, 12, 49, 15, 45, 13, 41, 51, 26, 35, 21, 3, 39, 9, 27, 38, 16, 31, 36, 37, 5, 20, 42, 2, 34, 40, 10, 6, 22, 11, 17, 18, 4, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.56", "10 -0.14", "11 0.45", "13 0.28", "14 0.28", "15 0.06", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.81", "4 0.35", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.27", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "7 0.27", "8 0.27", "9 -0.14" } }, { 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 { 82, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 cation", "6 1 3 7 8 13 14 rings", "6 10 17 19 22 24 26 rings", "6 9 16 18 21 23 25 rings" } } }, count { heavy-atom 26, 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 2 } } }