PC-Compounds ::= { { id { id cid 214351 }, 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, 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, 1, 1, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 2, 10, 13, 18, 26, 8, 10, 27, 11, 19, 20, 9, 10, 14, 25, 9, 12, 15, 12, 16, 30, 14, 28, 29, 17, 16, 31, 32, 18, 21, 22, 23, 33, 24, 34, 35, 36, 37, 25, 38, 24, 39, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 10, bottom 13, below -1, 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 }, conformers { { x { { 1578, 10, -3 }, { 16613, 10, -4 }, { 69419, 10, -4 }, { -1206, 10, -3 }, { -59085, 10, -4 }, { -4235, 10, -4 }, { 42819, 10, -4 }, { -23121, 10, -4 }, { -17974, 10, -4 }, { -1029, 10, -4 }, { -45435, 10, -4 }, { -36771, 10, -4 }, { 23772, 10, -4 }, { 38618, 10, -4 }, { -26823, 10, -4 }, { -40571, 10, -4 }, { 46944, 10, -4 }, { 60609, 10, -4 }, { -68738, 10, -4 }, { -65226, 10, -4 }, { 41586, 10, -4 }, { 6539, 10, -3 }, { -81059, 10, -4 }, { -78837, 10, -4 }, { 56166, 10, -4 }, { 83247, 10, -4 }, { -12082, 10, -4 }, { 19503, 10, -4 }, { 21286, 10, -4 }, { -39904, 10, -4 }, { -23129, 10, -4 }, { -46944, 10, -4 }, { -66599, 10, -4 }, { -59896, 10, -4 }, { 49285, 10, -4 }, { 33871, 10, -4 }, { 37437, 10, -4 }, { 75821, 10, -4 }, { -90596, 10, -4 }, { -86334, 10, -4 }, { 59371, 10, -4 }, { 86846, 10, -4 }, { 88794, 10, -4 }, { 85354, 10, -4 } }, y { { 8464, 10, -4 }, { 2321, 10, -3 }, { -12113, 10, -4 }, { 10907, 10, -4 }, { -599, 10, -4 }, { -7891, 10, -4 }, { 12883, 10, -4 }, { 3929, 10, -4 }, { -7765, 10, -4 }, { 3441, 10, -4 }, { -2862, 10, -4 }, { 6756, 10, -4 }, { -83, 10, -4 }, { 2141, 10, -4 }, { -17319, 10, -4 }, { -14693, 10, -4 }, { -6534, 10, -4 }, { -3995, 10, -4 }, { -9149, 10, -4 }, { 10556, 10, -4 }, { -18239, 10, -4 }, { 6974, 10, -4 }, { -3387, 10, -4 }, { 9078, 10, -4 }, { 15031, 10, -4 }, { -874, 10, -3 }, { 19962, 10, -4 }, { 3901, 10, -4 }, { -10731, 10, -4 }, { 16094, 10, -4 }, { -26539, 10, -4 }, { -22396, 10, -4 }, { -18667, 10, -4 }, { 18833, 10, -4 }, { -2333, 10, -3 }, { -15173, 10, -4 }, { -25653, 10, -4 }, { 9742, 10, -4 }, { -7701, 10, -4 }, { 16205, 10, -4 }, { 23713, 10, -4 }, { -9321, 10, -4 }, { -16245, 10, -4 }, { 973, 10, -4 } }, z { { 8393, 10, -4 }, { 5521, 10, -4 }, { 7373, 10, -4 }, { 7996, 10, -4 }, { -48, 10, -3 }, { -912, 10, -4 }, { -12514, 10, -4 }, { 3874, 10, -4 }, { -1652, 10, -4 }, { 492, 10, -3 }, { -815, 10, -4 }, { 4485, 10, -4 }, { -5457, 10, -4 }, { -5525, 10, -4 }, { -6928, 10, -4 }, { -6423, 10, -4 }, { 1286, 10, -4 }, { 9, 10, -2 }, { -5297, 10, -4 }, { 4748, 10, -4 }, { 8817, 10, -4 }, { -6185, 10, -4 }, { -3123, 10, -4 }, { 3234, 10, -4 }, { -12664, 10, -4 }, { 6429, 10, -4 }, { 12503, 10, -4 }, { -14744, 10, -4 }, { -5216, 10, -4 }, { 8952, 10, -4 }, { -11305, 10, -4 }, { -10632, 10, -4 }, { -993, 10, -3 }, { 9191, 10, -4 }, { 14706, 10, -4 }, { 15946, 10, -4 }, { 1908, 10, -4 }, { -7053, 10, -4 }, { -5822, 10, -4 }, { 637, 10, -3 }, { -1833, 10, -3 }, { -39, 10, -2 }, { 12157, 10, -4 }, { 11033, 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 "0003454F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 724169, 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 { 50854, 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 { "10050765 1 11603983525206938287", "10299344 5 18408604764522128191", "10319688 140 16154535481248256858", "106641 1 12607398910277765893", "10670039 82 18341046338349458297", "11135609 127 18189617318831436308", "11315181 36 16917071083836616891", "11408170 108 17532078416604257874", "11524674 6 16343702153903910359", "11719270 70 17846501417916949102", "12236239 1 18334859432619539447", "12516196 113 16200434671538154496", "12838862 33 17703495628045357359", "13533116 47 18334572408898841842", "14251752 14 18408603656183299557", "14251764 18 18412545414158978805", "14251764 46 16128655249868625842", "14933364 13 17676207978911739885", "15119646 104 18410292480426948258", "15183329 4 18202289104330782337", "15419008 47 15626221291179806131", "15439362 3 17973728266541949100", "15849732 13 15554446301700592541", "18006028 8 16845574218884837641", "19309040 13 16591148460910093846", "19841028 212 18263077726513707426", "20157964 124 17967254200342546126", "21095086 128 17240483624522109747", "21150785 3 18335139808728115973", "21267235 1 18130227164482179043", "21792934 111 18271798021773188184", "22224240 67 14476957887596944596", "23522609 53 18196681594840058889", "23536379 177 18113900463531440589", "23559900 14 17845928662526667649", "3004659 81 18202284731484557752", "3009799 131 16415761920883929395", "335352 9 18273493494783758373", "3383291 50 16988845016791648999", "3411729 13 17344614058858219296", "34797466 226 14129064698965541650", "350125 39 18342457024330634177", "397830 11 15122925439960890855", "4073 2 17822579420466492218", "4098825 35 17894627024315271029", "4325135 7 18409730651517740742", "4339292 15 16844999235440895079", "5283156 175 18410573972910186082", "559249 180 18130785694381821487", "5758199 1 7853574617096967373", "59755656 215 17418380177362828783", "59755656 520 17749105621619855371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50725, 10, -2 }, { 2515, 10, -2 }, { 163, 10, -2 }, { 97, 10, -2 }, { 492, 10, -2 }, { 4, 10, -2 }, { 8, 10, -2 }, { -175, 10, -2 }, { 54, 10, -2 }, { -71, 10, -2 }, { -1, 10, -2 }, { -86, 10, -2 }, { 11, 10, -2 }, { -212, 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 { 110588, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2795, 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 { 2, 29, 26, 6, 34, 43, 45, 14, 30, 38, 37, 49, 50, 31, 51, 9, 17, 47, 1, 7, 18, 11, 24, 13, 33, 4, 20, 12, 52, 25, 44, 19, 53, 3, 36, 39, 27, 10, 5, 40, 54, 16, 32, 46, 48, 41, 23, 21, 42, 8, 28, 15, 22, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 0.3", "10 0.2", "11 -0.02", "12 -0.15", "13 0.34", "14 0.17", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.08", "19 -0.3", "2 -0.5", "20 -0.3", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.28", "27 0.27", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "5 0.33", "6 -0.57", "7 -0.62", "8 -0.15", "9 0.23" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 7 acceptor", "3 4 6 10 cation", "5 4 6 8 9 10 rings", "5 5 19 20 23 24 rings", "6 7 14 17 18 22 25 rings", "6 8 9 11 12 15 16 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 } } }