PC-Compounds ::= { { id { id cid 68347621 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 15, 21, 16, 22, 9, 11, 6, 9, 11, 7, 23, 24, 8, 25, 26, 13, 27, 13, 14, 17, 18, 19, 14, 15, 20, 28, 29, 16, 17, 30, 19, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 10, lbottom 31, right 19, rtop 32, rbottom 11, parity opposite, 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 }, conformers { { x { { -51873, 10, -4 }, { -30881, 10, -4 }, { 25555, 10, -4 }, { 261, 10, -2 }, { 36117, 10, -4 }, { 49436, 10, -4 }, { 58675, 10, -4 }, { 58093, 10, -4 }, { 35322, 10, -4 }, { -12665, 10, -4 }, { 25265, 10, -4 }, { -36389, 10, -4 }, { 47567, 10, -4 }, { -23216, 10, -4 }, { -39011, 10, -4 }, { -2846, 10, -3 }, { -15287, 10, -4 }, { 1249, 10, -4 }, { 11931, 10, -4 }, { -47554, 10, -4 }, { -58203, 10, -4 }, { -31772, 10, -4 }, { 48716, 10, -4 }, { 53552, 10, -4 }, { 55826, 10, -4 }, { 68921, 10, -4 }, { 66595, 10, -4 }, { 47387, 10, -4 }, { -21202, 10, -4 }, { -7336, 10, -4 }, { 2439, 10, -4 }, { 11394, 10, -4 }, { -44106, 10, -4 }, { -55469, 10, -4 }, { -51784, 10, -4 }, { -68534, 10, -4 }, { -53132, 10, -4 }, { -58304, 10, -4 }, { -3381, 10, -3 }, { -39949, 10, -4 }, { -2232, 10, -3 } }, y { { -5048, 10, -4 }, { -23039, 10, -4 }, { -12689, 10, -4 }, { 24886, 10, -4 }, { 3913, 10, -4 }, { 9313, 10, -4 }, { -1092, 10, -4 }, { -13738, 10, -4 }, { -8463, 10, -4 }, { 8564, 10, -4 }, { 12636, 10, -4 }, { 13124, 10, -4 }, { -16956, 10, -4 }, { 17679, 10, -4 }, { -546, 10, -4 }, { -9662, 10, -4 }, { -5107, 10, -4 }, { 13385, 10, -4 }, { 6372, 10, -4 }, { 23035, 10, -4 }, { -7981, 10, -4 }, { -28587, 10, -4 }, { 17976, 10, -4 }, { 12869, 10, -4 }, { -32, 10, -2 }, { 278, 10, -3 }, { -20471, 10, -4 }, { -2622, 10, -3 }, { 28347, 10, -4 }, { -12512, 10, -4 }, { 23428, 10, -4 }, { -3584, 10, -4 }, { 33057, 10, -4 }, { 20369, 10, -4 }, { 23578, 10, -4 }, { -10927, 10, -4 }, { -16295, 10, -4 }, { 793, 10, -4 }, { -39288, 10, -4 }, { -23947, 10, -4 }, { -27281, 10, -4 } }, z { { 1233, 10, -4 }, { 1985, 10, -4 }, { -13129, 10, -4 }, { 2813, 10, -4 }, { -192, 10, -4 }, { 2696, 10, -4 }, { 8826, 10, -4 }, { 964, 10, -4 }, { -6946, 10, -4 }, { -369, 10, -4 }, { 1936, 10, -4 }, { -197, 10, -4 }, { -6613, 10, -4 }, { -737, 10, -4 }, { 713, 10, -4 }, { 108, 10, -3 }, { 539, 10, -4 }, { -951, 10, -4 }, { 3052, 10, -4 }, { -597, 10, -4 }, { -11201, 10, -4 }, { 15095, 10, -4 }, { 9368, 10, -4 }, { -6842, 10, -4 }, { 19197, 10, -4 }, { 8928, 10, -4 }, { 1448, 10, -4 }, { -12246, 10, -4 }, { -1454, 10, -4 }, { 649, 10, -4 }, { -496, 10, -3 }, { 7275, 10, -4 }, { 2181, 10, -4 }, { 6486, 10, -4 }, { -10675, 10, -4 }, { -9164, 10, -4 }, { -16199, 10, -4 }, { -17736, 10, -4 }, { 14153, 10, -4 }, { 20699, 10, -4 }, { 20459, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0412E6E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 816522, 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 { 30453, 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 { "10670039 82 10807931605187218642", "10835480 77 18343012290297990888", "11405975 8 18411141346142248616", "11796584 16 18334293141835787298", "12516196 113 17847057787869416816", "12555020 224 18335131017041136431", "12596602 18 15195564623661846926", "13402501 40 18341895164649936230", "13685833 64 18410858767595929691", "14251764 18 18131072632493349577", "14341114 176 18412268332960510496", "14386348 63 18343304747494722166", "14866123 147 17192364339439557336", "15042514 8 18189623907706348347", "15183329 4 18261670381029214449", "15196674 1 18413389817572180228", "15352361 1 18412263930608326604", "17492 89 18118408573017208635", "17844677 252 18412269428098465488", "17857418 61 18413386553091021734", "1813 80 17530686502669111116", "19141452 34 18335986389109682757", "200 152 17775281660070532585", "20374829 77 18335983077964028652", "20403669 9 18412830178927975814", "20645477 70 17989209222529333638", "20681677 155 18334575698706393737", "21065198 57 18411981385984643560", "21267235 1 18408609175590541945", "21279426 13 18267585697957764117", "221490 88 18337961198398663264", "23402539 116 18341888568007820789", "23559900 14 18337665446787591681", "239999 70 18201160971557949726", "26918003 58 18272931592496570952", "3004659 81 18333734590160796996", "3383291 50 18334858359664518219", "3680242 22 18262800640855799466", "4015057 19 18270951458044294329", "4073 2 18260551169003598082", "4214541 1 18411138017579491113", "4921388 177 17023478532874047971", "5104073 3 18413672422289022184", "559249 180 18337668620630740491", "59755656 215 18259979353684192139", "9709674 26 18411420656644975469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42429, 10, -2 }, { 1483, 10, -2 }, { 257, 10, -2 }, { 93, 10, -2 }, { 704, 10, -2 }, { 49, 10, -2 }, { -1, 10, -2 }, { 336, 10, -2 }, { 53, 10, -2 }, { -178, 10, -2 }, { -52, 10, -2 }, { -8, 10, -2 }, { 48, 10, -2 }, { 112, 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 { 892111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2396, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 34, 31, 30, 32, 3, 21, 35, 5, 10, 13, 39, 27, 7, 20, 14, 24, 38, 8, 6, 19, 33, 22, 2, 29, 9, 23, 26, 25, 4, 12, 36, 18, 17, 15, 37, 16, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 0.03", "11 0.62", "12 -0.14", "13 -0.14", "14 -0.15", "15 0.08", "16 0.08", "17 -0.15", "18 -0.18", "19 -0.14", "2 -0.36", "20 0.14", "21 0.28", "22 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.42", "6 0.3", "7 0.14", "8 -0.29", "9 0.62" } }, { 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 { 56, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 10 12 14 15 16 17 rings", "6 5 6 7 8 9 13 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }