PC-Compounds ::= { { id { id cid 18771235 }, 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 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 12, 19, 22, 9, 17, 18, 5, 6, 7, 23, 6, 24, 25, 26, 27, 9, 15, 10, 11, 12, 28, 12, 13, 29, 30, 14, 31, 32, 16, 33, 34, 16, 35, 36, 17, 37, 38, 39, 19, 20, 40, 21, 21, 41, 42, 43, 44, 45 }, order { double, 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, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -13621, 10, -4 }, { 45323, 10, -4 }, { 12087, 10, -4 }, { -4659, 10, -4 }, { -1158, 10, -3 }, { -294, 10, -4 }, { 4428, 10, -4 }, { -23975, 10, -4 }, { 104, 10, -3 }, { -25415, 10, -4 }, { -36542, 10, -4 }, { -12037, 10, -4 }, { -3799, 10, -3 }, { -4909, 10, -3 }, { 18006, 10, -4 }, { -50487, 10, -4 }, { 22634, 10, -4 }, { 13203, 10, -4 }, { 35068, 10, -4 }, { 24925, 10, -4 }, { 3617, 10, -3 }, { 52806, 10, -4 }, { -10057, 10, -4 }, { -9748, 10, -4 }, { -21616, 10, -4 }, { 9039, 10, -4 }, { -2752, 10, -4 }, { -22629, 10, -4 }, { -16624, 10, -4 }, { -25749, 10, -4 }, { -37857, 10, -4 }, { -35573, 10, -4 }, { -39058, 10, -4 }, { -36961, 10, -4 }, { -57938, 10, -4 }, { -48691, 10, -4 }, { 2382, 10, -3 }, { -59206, 10, -4 }, { -5231, 10, -3 }, { 451, 10, -3 }, { 26239, 10, -4 }, { 45516, 10, -4 }, { 6081, 10, -3 }, { 46652, 10, -4 }, { 57454, 10, -4 } }, y { { -5151, 10, -4 }, { 29, 10, -4 }, { -6644, 10, -4 }, { 25539, 10, -4 }, { 31491, 10, -4 }, { 38872, 10, -4 }, { 13501, 10, -4 }, { -216, 10, -3 }, { 1564, 10, -4 }, { -15865, 10, -4 }, { 1583, 10, -4 }, { -2114, 10, -4 }, { -16661, 10, -4 }, { 748, 10, -4 }, { 12627, 10, -4 }, { -12943, 10, -4 }, { 144, 10, -4 }, { -19636, 10, -4 }, { -6836, 10, -4 }, { -26094, 10, -4 }, { -19373, 10, -4 }, { 7381, 10, -4 }, { 25626, 10, -4 }, { 27401, 10, -4 }, { 35322, 10, -4 }, { 39617, 10, -4 }, { 47676, 10, -4 }, { 5348, 10, -4 }, { -17994, 10, -4 }, { -23734, 10, -4 }, { -5106, 10, -4 }, { 11719, 10, -4 }, { -26794, 10, -4 }, { -9901, 10, -4 }, { 2814, 10, -4 }, { 8503, 10, -4 }, { 20271, 10, -4 }, { -12971, 10, -4 }, { -20531, 10, -4 }, { -24212, 10, -4 }, { -3619, 10, -3 }, { -24837, 10, -4 }, { 12631, 10, -4 }, { 14893, 10, -4 }, { 74, 10, -3 } }, z { { -20509, 10, -4 }, { 10241, 10, -4 }, { -2938, 10, -4 }, { 5008, 10, -4 }, { -6901, 10, -4 }, { -319, 10, -4 }, { 2923, 10, -4 }, { 416, 10, -4 }, { -3044, 10, -4 }, { 707, 10, -3 }, { -7473, 10, -4 }, { -8664, 10, -4 }, { 15685, 10, -4 }, { 1178, 10, -4 }, { 6834, 10, -4 }, { 7763, 10, -4 }, { 3163, 10, -4 }, { -7905, 10, -4 }, { 4208, 10, -4 }, { -6867, 10, -4 }, { -589, 10, -4 }, { 722, 10, -4 }, { 14419, 10, -4 }, { -16763, 10, -4 }, { -5488, 10, -4 }, { -5769, 10, -4 }, { 5498, 10, -4 }, { 8278, 10, -4 }, { 13275, 10, -4 }, { -582, 10, -4 }, { -1608, 10, -3 }, { -11547, 10, -4 }, { 19717, 10, -4 }, { 24264, 10, -4 }, { -4948, 10, -4 }, { 8927, 10, -4 }, { 11814, 10, -4 }, { 14401, 10, -4 }, { 53, 10, -4 }, { -12463, 10, -4 }, { -10566, 10, -4 }, { 114, 10, -4 }, { 6024, 10, -4 }, { -4347, 10, -4 }, { -6651, 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 "011E6D2300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 51529, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30546, 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 { "10688039 33 18261393317258587221", "10906281 52 18337126612721882137", "12236239 1 16988562420364002935", "12516196 113 18409732880721883411", "12553582 1 18341601646874895982", "12596602 18 16773514481505592363", "12633257 1 18265630938557394403", "12788726 201 18263636286392678496", "13140716 1 18126271185494898882", "13540713 4 17984977095300852030", "13544653 18 18335141990191837207", "14223421 5 18197498428883618854", "14363568 33 18194125345963465985", "14386348 63 18334579040212360563", "14787075 74 17969222407570986714", "14790565 3 17978795936629163416", "14840074 17 18059576927177322740", "14866123 147 17472422054442323099", "14955137 171 18269566098851513116", "15422964 175 18410015420502343215", "15885798 251 18408890607496253947", "15927050 60 17475240579617655452", "17357779 13 18339910524977276981", "17492 89 18193552269009806778", "17804303 29 17968099759281415251", "1813 80 18271821132501376549", "18785283 64 18046631375861320501", "19784866 170 18342177765060903098", "20600515 1 18040725744684949797", "20739085 24 18339646770909327816", "21029758 27 18410574019522258789", "21033648 29 17703779315483964667", "21421861 104 18116994369072423258", "21641784 216 18261406515856956748", "221490 88 18126286342498160030", "22182313 1 17843959252876189182", "23175994 123 18408323285440302413", "23184049 59 17989208140176618655", "23557571 272 18261393295904693476", "23558518 356 17978789004440372476", "23559900 14 17908414763195192886", "2748010 2 17914607251389916950", "350125 39 18199468771401479590", "352729 6 17482261618269045892", "5104073 3 18198616636751870570", "7097593 13 18198063775660977823", "81228 2 18193006915130851457", "9709674 26 18053941745427945590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43603, 10, -2 }, { 907, 10, -2 }, { 334, 10, -2 }, { 114, 10, -2 }, { 84, 10, -2 }, { 308, 10, -2 }, { 15, 10, -2 }, { -441, 10, -2 }, { -24, 10, -1 }, { -28, 10, -2 }, { 16, 10, -2 }, { 58, 10, -2 }, { -31, 10, -2 }, { 124, 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 { 939561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2401, 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, 22, 23, 15, 21, 19, 27, 18, 26, 11, 17, 14, 24, 25, 16, 28, 4, 10, 2, 3, 6, 7, 13, 5, 8, 12, 20, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "12 0.59", "15 -0.15", "17 -0.2", "18 -0.18", "19 0.12", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.1", "24 0.1", "25 0.1", "26 0.1", "27 0.1", "3 0.33", "37 0.15", "4 -0.01", "40 0.15", "41 0.15", "42 0.15", "5 -0.2", "6 -0.2", "7 -0.09", "8 0.06", "9 -0.24" } }, { 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 { 58, 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 cation", "5 3 7 9 15 17 rings", "6 3 17 18 19 20 21 rings", "6 8 10 11 13 14 16 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }