PC-Compounds ::= { { id { id cid 4668747 }, 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 }, element { s, o, o, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 17, 22, 13, 21, 7, 8, 9, 28, 10, 13, 43, 15, 21, 23, 10, 29, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 14, 16, 18, 16, 17, 44, 19, 19, 45, 46, 21, 22, 24, 25, 47, 48, 49, 26, 50, 27, 51, 27, 52, 53 }, order { single, single, double, 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, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -37017, 10, -4 }, { 24497, 10, -4 }, { -47578, 10, -4 }, { 62307, 10, -4 }, { 29857, 10, -4 }, { -26535, 10, -4 }, { 47605, 10, -4 }, { 69748, 10, -4 }, { 67708, 10, -4 }, { 44047, 10, -4 }, { 64863, 10, -4 }, { 60831, 10, -4 }, { 20883, 10, -4 }, { 6858, 10, -4 }, { -16776, 10, -4 }, { -3078, 10, -4 }, { -2018, 10, -3 }, { 3345, 10, -4 }, { -101, 10, -2 }, { -42368, 10, -4 }, { -39059, 10, -4 }, { -42504, 10, -4 }, { -22829, 10, -4 }, { -4651, 10, -3 }, { -46702, 10, -4 }, { -50598, 10, -4 }, { -50717, 10, -4 }, { 64195, 10, -4 }, { 4415, 10, -3 }, { 42722, 10, -4 }, { 6879, 10, -3 }, { 80311, 10, -4 }, { 78389, 10, -4 }, { 66687, 10, -4 }, { 46996, 10, -4 }, { 48655, 10, -4 }, { 71795, 10, -4 }, { 64359, 10, -4 }, { 55077, 10, -4 }, { 66321, 10, -4 }, { 5065, 10, -3 }, { 60529, 10, -4 }, { 26427, 10, -4 }, { -44, 10, -4 }, { 107, 10, -2 }, { -12628, 10, -4 }, { -31727, 10, -4 }, { -17108, 10, -4 }, { -17008, 10, -4 }, { -46606, 10, -4 }, { -46828, 10, -4 }, { -53754, 10, -4 }, { -53927, 10, -4 } }, y { { 4169, 10, -4 }, { -18508, 10, -4 }, { -21238, 10, -4 }, { 5085, 10, -4 }, { 3328, 10, -4 }, { -17681, 10, -4 }, { 5834, 10, -4 }, { 15105, 10, -4 }, { -8859, 10, -4 }, { 2283, 10, -4 }, { 29038, 10, -4 }, { -18314, 10, -4 }, { -7269, 10, -4 }, { -4565, 10, -4 }, { -9475, 10, -4 }, { -1195, 10, -3 }, { 534, 10, -4 }, { 5369, 10, -4 }, { 7869, 10, -4 }, { 842, 10, -4 }, { -13524, 10, -4 }, { 9518, 10, -4 }, { -31673, 10, -4 }, { 54, 10, -2 }, { 22766, 10, -4 }, { 18622, 10, -4 }, { 27295, 10, -4 }, { 7566, 10, -4 }, { 15865, 10, -4 }, { -805, 10, -4 }, { 12573, 10, -4 }, { 14223, 10, -4 }, { -8386, 10, -4 }, { -11827, 10, -4 }, { -7923, 10, -4 }, { 9059, 10, -4 }, { 36413, 10, -4 }, { 30775, 10, -4 }, { 31157, 10, -4 }, { -27789, 10, -4 }, { -20768, 10, -4 }, { -14335, 10, -4 }, { 12534, 10, -4 }, { -19548, 10, -4 }, { 11137, 10, -4 }, { 15548, 10, -4 }, { -37927, 10, -4 }, { -35627, 10, -4 }, { -3229, 10, -3 }, { -1266, 10, -4 }, { 2973, 10, -3 }, { 22132, 10, -4 }, { 37591, 10, -4 } }, z { { 19882, 10, -4 }, { 334, 10, -3 }, { -10341, 10, -4 }, { -97, 10, -2 }, { 9009, 10, -4 }, { -9, 10, -2 }, { -7844, 10, -4 }, { -1218, 10, -4 }, { -767, 10, -3 }, { 6473, 10, -4 }, { -4526, 10, -4 }, { -17274, 10, -4 }, { 7257, 10, -4 }, { 9998, 10, -4 }, { 578, 10, -3 }, { 3535, 10, -4 }, { 15094, 10, -4 }, { 1902, 10, -3 }, { 2161, 10, -3 }, { -7047, 10, -4 }, { -5839, 10, -4 }, { 3894, 10, -4 }, { -3271, 10, -4 }, { -19643, 10, -4 }, { 2138, 10, -4 }, { -21324, 10, -4 }, { -10433, 10, -4 }, { -19511, 10, -4 }, { -10536, 10, -4 }, { -15047, 10, -4 }, { 9372, 10, -4 }, { -4004, 10, -4 }, { -10077, 10, -4 }, { 2802, 10, -4 }, { 9051, 10, -4 }, { 13701, 10, -4 }, { -331, 10, -4 }, { -15326, 10, -4 }, { -116, 10, -4 }, { -17606, 10, -4 }, { -14105, 10, -4 }, { -2747, 10, -3 }, { 11533, 10, -4 }, { -3639, 10, -4 }, { 24544, 10, -4 }, { 28897, 10, -4 }, { -4475, 10, -4 }, { 5183, 10, -4 }, { -12518, 10, -4 }, { -28233, 10, -4 }, { 10492, 10, -4 }, { -31105, 10, -4 }, { -11721, 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 "00473D4B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 9829, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40612, 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 12107507026714686638", "10165383 225 18343305826333386489", "105312 117 18409168788222765495", "10674148 151 15913038765389621313", "10763959 59 18040159526710133628", "12422481 6 12252176355786976930", "12895836 83 18333726901821216477", "12895837 130 18040719198685740349", "13690498 29 18057316408612376983", "13782708 43 14548736184401674878", "13914758 101 18186513307675102608", "14211702 104 11384111968729433972", "14844126 61 9295287257945196037", "14856354 85 15502387732870194467", "14931854 50 17916849237446203389", "15183329 4 18412827954562080390", "15188451 53 11311762986966822417", "15274700 147 16386791215691233316", "15352257 5 11671792572272621004", "15510800 12 13182724979625301301", "17780758 139 10231758898769726919", "17857418 61 15338836439548954918", "17913733 40 14346065408892413608", "18927931 339 15769782368366131145", "19377110 9 8934702410678150858", "19958102 18 18201720609511304646", "20511986 3 18342452669507927090", "21033648 29 17240208759526285208", "21756936 100 17240483598409355969", "22393880 68 18271517680250676818", "2303208 19 11240006633677605840", "23198884 109 18408321103164386423", "23379529 103 15838985720713152037", "23559900 14 17775559862577362338", "2748736 6 17603583080203893452", "2838139 119 17748541550484628252", "3663271 9 8646771088946307998", "392239 28 13767930117343088591", "397830 11 9007051362502039470", "4015057 19 17131826611998372114", "4098825 35 18341897372600827359", "484985 159 11096164137475984581", "504579 68 17988378026768769692", "5104073 3 10665223752991861798", "5364581 5 10737294544984918383", "59755656 520 18130799932129751787", "7237137 82 18271523190968004339", "999808 66 9655586210240026392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 53282, 10, -2 }, { 1829, 10, -2 }, { 28, 10, -1 }, { 195, 10, -2 }, { 3069, 10, -2 }, { 6, 10, -2 }, { 15, 10, -2 }, { 848, 10, -2 }, { -1005, 10, -2 }, { -1, 10, 0 }, { -113, 10, -2 }, { -172, 10, -2 }, { 41, 10, -2 }, { 101, 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 { 1113491, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3032, 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, 97, 13, 79, 33, 91, 43, 21, 63, 66, 69, 46, 70, 45, 87, 57, 29, 71, 82, 53, 80, 19, 68, 5, 39, 89, 95, 67, 7, 65, 18, 50, 75, 24, 73, 60, 64, 52, 25, 61, 30, 4, 92, 55, 41, 14, 2, 10, 94, 12, 15, 74, 38, 16, 83, 17, 40, 51, 31, 32, 28, 77, 84, 96, 36, 27, 49, 76, 93, 62, 98, 85, 44, 78, 20, 47, 59, 56, 37, 54, 8, 34, 3, 11, 42, 90, 72, 88, 26, 23, 58, 9, 22, 48, 81, 35, 6, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.2", "10 0.3", "13 0.54", "14 0.09", "15 0.12", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 0.54", "22 0.1", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.45", "3 -0.57", "4 -0.96", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.48", "7 0.5", "8 0.5", "9 0.5" } }, { 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 { 74, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "6 14 15 16 17 18 19 rings", "6 20 22 24 25 26 27 rings", "7 1 6 15 17 20 21 22 rings" } } }, count { heavy-atom 27, 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 } } }