PC-Compounds ::= { { id { id cid 176265 }, 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 }, element { s, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 11, 18, 3, 9, 10, 4, 5, 11, 6, 12, 19, 7, 20, 21, 8, 22, 23, 8, 24, 25, 26, 27, 13, 28, 29, 14, 30, 31, 16, 32, 33, 34, 15, 35, 36, 15, 37, 38, 39, 40, 17, 41, 18, 42, 43 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 5, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 12, bottom 6, below 19, parity counterclockwise, 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 }, conformers { { x { { 6004, 10, -4 }, { -9884, 10, -4 }, { 4197, 10, -4 }, { 11776, 10, -4 }, { 1009, 10, -3 }, { 27013, 10, -4 }, { 25327, 10, -4 }, { 32589, 10, -4 }, { -16327, 10, -4 }, { -16858, 10, -4 }, { 4561, 10, -4 }, { 8603, 10, -4 }, { -30938, 10, -4 }, { -31487, 10, -4 }, { -38699, 10, -4 }, { 3848, 10, -4 }, { 4501, 10, -4 }, { 5685, 10, -4 }, { 9061, 10, -4 }, { 6333, 10, -4 }, { 7483, 10, -4 }, { 32131, 10, -4 }, { 29591, 10, -4 }, { 2802, 10, -3 }, { 28781, 10, -4 }, { 31826, 10, -4 }, { 43273, 10, -4 }, { -16979, 10, -4 }, { -11636, 10, -4 }, { -12848, 10, -4 }, { -17152, 10, -4 }, { 1459, 10, -3 }, { -1876, 10, -4 }, { 10799, 10, -4 }, { -3567, 10, -3 }, { -31398, 10, -4 }, { -31995, 10, -4 }, { -36606, 10, -4 }, { -4882, 10, -3 }, { -39725, 10, -4 }, { 3014, 10, -4 }, { 4147, 10, -4 }, { 6383, 10, -4 } }, y { { 18338, 10, -4 }, { -8293, 10, -4 }, { -4335, 10, -4 }, { -11214, 10, -4 }, { -9785, 10, -4 }, { -9186, 10, -4 }, { -8478, 10, -4 }, { -14439, 10, -4 }, { -4014, 10, -4 }, { -2813, 10, -4 }, { 11248, 10, -4 }, { -26214, 10, -4 }, { -8505, 10, -4 }, { -7266, 10, -4 }, { -348, 10, -3 }, { 20525, 10, -4 }, { 33826, 10, -4 }, { 34084, 10, -4 }, { -6919, 10, -4 }, { -4509, 10, -4 }, { -2037, 10, -3 }, { -14224, 10, -4 }, { 1422, 10, -4 }, { 2116, 10, -4 }, { -13365, 10, -4 }, { -25368, 10, -4 }, { -12075, 10, -4 }, { 684, 10, -3 }, { -8076, 10, -4 }, { -6414, 10, -4 }, { 8102, 10, -4 }, { -30482, 10, -4 }, { -27989, 10, -4 }, { -31975, 10, -4 }, { -4819, 10, -4 }, { -19465, 10, -4 }, { -18141, 10, -4 }, { -2712, 10, -4 }, { -767, 10, -3 }, { 7427, 10, -4 }, { 18194, 10, -4 }, { 42751, 10, -4 }, { 42766, 10, -4 } }, z { { 15301, 10, -4 }, { -1258, 10, -4 }, { -137, 10, -3 }, { 10616, 10, -4 }, { -14706, 10, -4 }, { 9364, 10, -4 }, { -15805, 10, -4 }, { -3823, 10, -4 }, { 11238, 10, -4 }, { -12977, 10, -4 }, { -153, 10, -4 }, { 12275, 10, -4 }, { 11731, 10, -4 }, { -13276, 10, -4 }, { -39, 10, -3 }, { -10207, 10, -4 }, { -5141, 10, -4 }, { 8581, 10, -4 }, { 20311, 10, -4 }, { -23528, 10, -4 }, { -16048, 10, -4 }, { 17658, 10, -4 }, { 10277, 10, -4 }, { -16712, 10, -4 }, { -2499, 10, -3 }, { -414, 10, -3 }, { -4481, 10, -4 }, { 12235, 10, -4 }, { 20229, 10, -4 }, { -22473, 10, -4 }, { -13253, 10, -4 }, { 20404, 10, -4 }, { 14846, 10, -4 }, { 3244, 10, -4 }, { 20907, 10, -4 }, { 12086, 10, -4 }, { -14677, 10, -4 }, { -21833, 10, -4 }, { -376, 10, -4 }, { 169, 10, -4 }, { -2074, 10, -3 }, { -11252, 10, -4 }, { 14981, 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 "0002B08900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 454254, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10165383 225 17250937952440098813", "104564 63 18122627154282698497", "10863032 1 15140968356762886074", "12326174 3 18340484572841016415", "12423570 1 14167225508917225142", "13132413 78 18339084791560259041", "13134695 92 18412254060499323477", "13149001 5 18192167098758806174", "13538477 17 17829053108759856804", "13681431 1 18412549841969931524", "14181834 199 18129088090734343957", "14617773 55 17755019696643174162", "14817 1 12766197758088403540", "15490181 8 17616800467645474946", "15852999 172 17617359024058433549", "15906896 17 17617096910699380097", "16945 1 18200308969434939320", "17357779 13 17987220145622856797", "1813 80 18202015295453963974", "19868273 325 18270680848743479159", "20361792 2 18341892965737547951", "20511035 2 17619620724009275536", "20559304 39 17489313052689021907", "20600515 1 18408892819383435586", "20711985 344 17980485563729769030", "21041028 32 18341068349391932857", "21330990 113 16915680085230879182", "21524375 3 17548415264093598869", "21731228 192 17471846378136767729", "22112679 90 18055382195564553256", "2255824 54 18338514265495368327", "23402539 116 18339934710196667870", "23419403 2 15660198343450564322", "23557571 272 18198340659248947510", "23558518 356 17327162257138691811", "25 1 17908726246697113005", "2748010 2 18195781055871495420", "305870 269 17911234245625999457", "3250762 1 17687202184577675498", "3286 77 18187081797730478267", "350125 39 17543356411130761224", "4175511 376 18196378245472557636", "4175511 71 18343311353012083005", "568465 68 17967822655816696643", "576247 118 18341612577276663372", "5845 1 11462581922795640713", "6442390 28 16905829392759095049", "68419 9 17610924287018284422", "6992083 37 17775006769458015527", "7364860 26 18128253587273630749", "81228 2 18051422768325124088", "9981440 41 14060424537480158374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3693, 10, -1 }, { 45, 10, -1 }, { 327, 10, -2 }, { 169, 10, -2 }, { 322, 10, -2 }, { 369, 10, -2 }, { 8, 10, -2 }, { -301, 10, -2 }, { 51, 10, -2 }, { -165, 10, -2 }, { -62, 10, -2 }, { -9, 10, -2 }, { -23, 10, -2 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 759247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 214, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "12", "1 -0.08", "10 0.27", "11 -0.14", "16 -0.15", "17 -0.15", "18 -0.11", "2 -0.81", "3 0.45", "41 0.15", "42 0.15", "43 0.15", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 44, 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 { "4", "1 2 cation", "5 1 11 16 17 18 rings", "6 2 9 10 13 14 15 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 18, 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 } } }