PC-Compounds ::= { { id { id cid 133866 }, 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 }, element { 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 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, 26, 27, 27, 28 }, aid2 { 13, 6, 8, 10, 5, 12, 13, 5, 6, 9, 29, 7, 30, 31, 32, 8, 33, 34, 35, 36, 14, 37, 38, 11, 39, 40, 16, 41, 42, 17, 18, 15, 19, 43, 20, 44, 45, 23, 24, 21, 46, 22, 47, 48, 49, 50, 51, 52, 25, 53, 25, 54, 26, 55, 27, 56, 57, 28, 58, 28, 59, 60 }, order { 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, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 9, bottom 6, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 4, bottom 7, below 30, parity clockwise, 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, 58, 59, 60 }, conformers { { x { { 25208, 10, -4 }, { -14508, 10, -4 }, { 28004, 10, -4 }, { 6072, 10, -4 }, { 144, 10, -2 }, { -8402, 10, -4 }, { 7633, 10, -4 }, { -6911, 10, -4 }, { 6319, 10, -4 }, { -28437, 10, -4 }, { -37357, 10, -4 }, { 37936, 10, -4 }, { 32205, 10, -4 }, { -1703, 10, -4 }, { 46554, 10, -4 }, { -51715, 10, -4 }, { 44787, 10, -4 }, { 40567, 10, -4 }, { -1211, 10, -3 }, { 48504, 10, -4 }, { 5427, 10, -3 }, { 50049, 10, -4 }, { -60452, 10, -4 }, { -5626, 10, -3 }, { 569, 10, -2 }, { -73734, 10, -4 }, { -69542, 10, -4 }, { -78278, 10, -4 }, { 10329, 10, -4 }, { 14608, 10, -4 }, { -8241, 10, -4 }, { -14248, 10, -4 }, { 13104, 10, -4 }, { 7485, 10, -4 }, { -7171, 10, -4 }, { -1143, 10, -3 }, { 16551, 10, -4 }, { 271, 10, -3 }, { -29379, 10, -4 }, { -32138, 10, -4 }, { -36793, 10, -4 }, { -34136, 10, -4 }, { 1267, 10, -4 }, { 49428, 10, -4 }, { 53173, 10, -4 }, { 42786, 10, -4 }, { 3542, 10, -3 }, { -17496, 10, -4 }, { -15452, 10, -4 }, { 46477, 10, -4 }, { 41755, 10, -4 }, { 58798, 10, -4 }, { 59594, 10, -4 }, { 52121, 10, -4 }, { -57025, 10, -4 }, { -49545, 10, -4 }, { 64286, 10, -4 }, { -80535, 10, -4 }, { -73082, 10, -4 }, { -88618, 10, -4 } }, y { { -25697, 10, -4 }, { -3709, 10, -4 }, { -2939, 10, -4 }, { 3652, 10, -4 }, { 735, 10, -4 }, { 7044, 10, -4 }, { -9824, 10, -4 }, { -6098, 10, -4 }, { -7823, 10, -4 }, { -504, 10, -4 }, { -2364, 10, -4 }, { 7676, 10, -4 }, { -16461, 10, -4 }, { -4392, 10, -4 }, { -19359, 10, -4 }, { 1124, 10, -4 }, { 9251, 10, -4 }, { 16245, 10, -4 }, { -11594, 10, -4 }, { -33672, 10, -4 }, { 1939, 10, -3 }, { 26385, 10, -4 }, { -8704, 10, -4 }, { 14181, 10, -4 }, { 27957, 10, -4 }, { -5479, 10, -4 }, { 17405, 10, -4 }, { 7575, 10, -4 }, { 12551, 10, -4 }, { 999, 10, -3 }, { 16343, 10, -4 }, { 9398, 10, -4 }, { -10885, 10, -4 }, { -1974, 10, -3 }, { 2755, 10, -4 }, { -14361, 10, -4 }, { -9531, 10, -4 }, { -17183, 10, -4 }, { 9649, 10, -4 }, { -729, 10, -3 }, { -12748, 10, -4 }, { 3798, 10, -4 }, { 439, 10, -3 }, { -12701, 10, -4 }, { -17461, 10, -4 }, { 2687, 10, -4 }, { 15077, 10, -4 }, { -8632, 10, -4 }, { -20473, 10, -4 }, { -40818, 10, -4 }, { -35973, 10, -4 }, { -35196, 10, -4 }, { 20623, 10, -4 }, { 33037, 10, -4 }, { -18906, 10, -4 }, { 21931, 10, -4 }, { 35849, 10, -4 }, { -13131, 10, -4 }, { 27571, 10, -4 }, { 10088, 10, -4 } }, z { { -2685, 10, -4 }, { 5754, 10, -4 }, { 3275, 10, -4 }, { -6295, 10, -4 }, { 6358, 10, -4 }, { -2217, 10, -4 }, { 1514, 10, -3 }, { 18102, 10, -4 }, { -16505, 10, -4 }, { 8861, 10, -4 }, { -3419, 10, -4 }, { 1855, 10, -4 }, { 1548, 10, -4 }, { -28656, 10, -4 }, { 5857, 10, -4 }, { -409, 10, -4 }, { -10194, 10, -4 }, { 12544, 10, -4 }, { -32989, 10, -4 }, { 10623, 10, -4 }, { -11554, 10, -4 }, { 11182, 10, -4 }, { 4244, 10, -4 }, { -2272, 10, -4 }, { -866, 10, -4 }, { 7032, 10, -4 }, { 517, 10, -4 }, { 5168, 10, -4 }, { -11156, 10, -4 }, { 12269, 10, -4 }, { 3655, 10, -4 }, { -11141, 10, -4 }, { 24594, 10, -4 }, { 10541, 10, -4 }, { 24594, 10, -4 }, { 2373, 10, -3 }, { -20011, 10, -4 }, { -12112, 10, -4 }, { 12946, 10, -4 }, { 1667, 10, -3 }, { -6954, 10, -4 }, { -11881, 10, -4 }, { -34333, 10, -4 }, { 14058, 10, -4 }, { -2656, 10, -4 }, { -18624, 10, -4 }, { 22044, 10, -4 }, { -41924, 10, -4 }, { -27739, 10, -4 }, { 2579, 10, -4 }, { 18933, 10, -4 }, { 14009, 10, -4 }, { -20939, 10, -4 }, { 19514, 10, -4 }, { 5753, 10, -4 }, { -5869, 10, -4 }, { -1923, 10, -4 }, { 10659, 10, -4 }, { -926, 10, -4 }, { 7342, 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 "00020AEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889084, 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 { "10 15 16153710959566065545", "10165383 225 18114470046085511836", "10554248 39 17987789710258216709", "10906281 52 17313958548771477380", "11646440 116 15864074269498343309", "11991303 11 17489303144315554695", "12035758 1 16009026237119652949", "12236239 1 18334014969941835921", "12596602 18 18334295353944307385", "12616971 3 18130773538943703575", "12730499 353 18409735088329539234", "13533116 47 18335421240407117874", "13540713 4 15865726762091194154", "13617811 41 16200154287477985976", "13726171 33 16915374635709590896", "13835254 42 17822570512878718653", "14461889 52 17968663833972820043", "14840074 17 17632579366433756893", "14849402 71 17605002588275450541", "14933364 13 18409451384513013945", "15183329 4 17775571927351811361", "15238133 3 16917054577765926726", "15840311 113 18040437651570018965", "17980427 23 17387134375872746287", "18222031 100 14548738408741073659", "20157964 124 18409168814018683288", "20505436 4 18129939104961888614", "20771845 171 17704081667922239287", "21033648 29 17749117724183171896", "21130935 74 18261115158571714043", "21344244 181 13038908849942794581", "21781051 124 16773521061363828823", "22149856 69 17749973080870825529", "23081809 10 18273207595937887627", "23559900 14 17749400252144450106", "23569943 247 17025146316347448539", "24771293 8 17095808831591887477", "27425 322 18057045933568897588", "34797466 226 17988652912453232093", "4058900 60 17346052090896246031", "4073 2 18041284365237867075", "4093350 32 18408603643435593490", "4340502 62 18114178657285084130", "44317340 157 18335415742875216041", "70251023 43 18191305975364911218" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5604, 10, -1 }, { 1869, 10, -2 }, { 267, 10, -2 }, { 198, 10, -2 }, { 2991, 10, -2 }, { 42, 10, -2 }, { -187, 10, -2 }, { -799, 10, -2 }, { 434, 10, -2 }, { -604, 10, -2 }, { 58, 10, -2 }, { -37, 10, -2 }, { 67, 10, -2 }, { -63, 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 { 1167103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3139, 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, 21, 17, 6, 22, 3, 11, 23, 14, 13, 16, 19, 7, 20, 18, 8, 9, 12, 10, 5, 4, 15, 24, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.27", "11 0.14", "12 0.12", "13 0.57", "14 -0.29", "15 0.06", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.3", "2 -0.81", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.48", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.3", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.27", "60 0.15", "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 { 102, 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 19 hydrophobe", "1 2 cation", "1 20 hydrophobe", "6 12 17 18 21 22 25 rings", "6 16 23 24 26 27 28 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }