PC-Compound ::= { id { id cid 4134019 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 11, 20, 9, 10, 11, 12, 13, 37, 18, 20, 42, 15, 19, 8, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 12, 35, 36, 14, 16, 15, 17, 20, 21, 38, 22, 39, 19, 23, 24, 22, 40, 41, 25, 43, 26, 44, 26, 45, 46 }, order { double, double, 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, double, single, double, single, single, single, single, single, single, double, double, double, 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 }, conformers { { x { { -18908, 10, -4 }, { 17704, 10, -4 }, { -41368, 10, -4 }, { -10649, 10, -4 }, { 28236, 10, -4 }, { 22546, 10, -4 }, { -61056, 10, -4 }, { -64434, 10, -4 }, { -4601, 10, -3 }, { -52561, 10, -4 }, { -27975, 10, -4 }, { -2486, 10, -3 }, { -3944, 10, -4 }, { 1005, 10, -3 }, { 18163, 10, -4 }, { -11218, 10, -4 }, { 16576, 10, -4 }, { 32769, 10, -4 }, { 29967, 10, -4 }, { 21224, 10, -4 }, { -4693, 10, -4 }, { 9204, 10, -4 }, { 40063, 10, -4 }, { 34615, 10, -4 }, { 44638, 10, -4 }, { 41924, 10, -4 }, { -6343, 10, -3 }, { -66465, 10, -4 }, { -64892, 10, -4 }, { -73966, 10, -4 }, { -41043, 10, -4 }, { -43506, 10, -4 }, { -50591, 10, -4 }, { -53958, 10, -4 }, { -29964, 10, -4 }, { -28372, 10, -4 }, { -5005, 10, -4 }, { -22049, 10, -4 }, { 274, 10, -2 }, { -10426, 10, -4 }, { 14285, 10, -4 }, { 3046, 10, -3 }, { 42239, 10, -4 }, { 32552, 10, -4 }, { 50323, 10, -4 }, { 45488, 10, -4 } }, y { { -16163, 10, -4 }, { 11539, 10, -4 }, { -11524, 10, -4 }, { 7896, 10, -4 }, { -7296, 10, -4 }, { 2019, 10, -4 }, { -23852, 10, -4 }, { -11753, 10, -4 }, { -25172, 10, -4 }, { -2507, 10, -4 }, { -8121, 10, -4 }, { 6437, 10, -4 }, { 20039, 10, -4 }, { 20858, 10, -4 }, { 8709, 10, -4 }, { 31834, 10, -4 }, { 33119, 10, -4 }, { -14537, 10, -4 }, { -97, 10, -2 }, { 4479, 10, -4 }, { 44096, 10, -4 }, { 44739, 10, -4 }, { -26301, 10, -4 }, { -1686, 10, -3 }, { -33349, 10, -4 }, { -28632, 10, -4 }, { -21701, 10, -4 }, { -32877, 10, -4 }, { -14738, 10, -4 }, { -7112, 10, -4 }, { -2976, 10, -3 }, { -30895, 10, -4 }, { 3962, 10, -4 }, { 3691, 10, -4 }, { 12382, 10, -4 }, { 9237, 10, -4 }, { -395, 10, -4 }, { 31808, 10, -4 }, { 33746, 10, -4 }, { 53147, 10, -4 }, { 54286, 10, -4 }, { -10718, 10, -4 }, { -30021, 10, -4 }, { -13321, 10, -4 }, { -42506, 10, -4 }, { -34127, 10, -4 } }, z { { 2893, 10, -4 }, { 25028, 10, -4 }, { 105, 10, -4 }, { -776, 10, -4 }, { 16997, 10, -4 }, { -8822, 10, -4 }, { 3893, 10, -4 }, { -4728, 10, -4 }, { 2114, 10, -4 }, { -2438, 10, -4 }, { 676, 10, -4 }, { -1703, 10, -4 }, { -201, 10, -3 }, { -1017, 10, -4 }, { 1404, 10, -4 }, { -4314, 10, -4 }, { -2291, 10, -4 }, { 5944, 10, -4 }, { -6834, 10, -4 }, { 15684, 10, -4 }, { -5589, 10, -4 }, { -4578, 10, -4 }, { 7782, 10, -4 }, { -17912, 10, -4 }, { -3336, 10, -4 }, { -16173, 10, -4 }, { 14381, 10, -4 }, { 923, 10, -4 }, { -15272, 10, -4 }, { -2056, 10, -4 }, { 10715, 10, -4 }, { -6886, 10, -4 }, { -11026, 10, -4 }, { 6483, 10, -4 }, { 5952, 10, -4 }, { -11687, 10, -4 }, { 717, 10, -4 }, { -5187, 10, -4 }, { -1519, 10, -4 }, { -7373, 10, -4 }, { -5572, 10, -4 }, { 26299, 10, -4 }, { 17756, 10, -4 }, { -27983, 10, -4 }, { -2004, 10, -4 }, { -24837, 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 "003F148300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 834266, 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 { 50778, 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 { "10411042 1 18409730625468569967", "10554248 39 18266448984373121687", "10622 236 17317318415709561746", "11796584 16 17475516071974285886", "12107183 9 18341627980037046761", "12293681 25 18193245590711199661", "12403259 327 15913322550272850443", "12422481 6 17489587819090561663", "12553582 1 18262809466527841001", "12788726 201 18044385936999566058", "13533116 47 18198909296176944707", "13631057 29 18269000778709608718", "13785724 45 18340216223854249999", "138480 1 18409450327296729885", "13955234 65 18125728035050912585", "14114206 34 17314238773733746849", "14251740 57 18272088352951467535", "14400156 350 17974551791776142533", "14863182 85 18120654892753681356", "14866123 147 18124037819760138081", "15042514 8 18194404377382976813", "15420108 30 17547834709227753568", "15664445 248 18264775526758313204", "17492 89 18339083817330481603", "17859628 70 18266463302844441959", "1813 80 18411703175177341945", "1979834 28 18198613530894585264", "20645477 70 18191585466024396069", "20775438 99 17975405025842395387", "20775530 9 18272366438813704030", "21133410 58 18338502137083679895", "21279426 13 18261100856504132781", "22033318 11 17910434734186774001", "22849339 104 17691419511807414372", "23559900 14 18410575132614841367", "239999 70 18116710922858509113", "314173 41 18336266837826436975", "3421961 26 18339642342776465597", "38695281 34 17689436409264171444", "44317340 157 9870935432780887131", "5207 123 18412544293436369191", "5309563 4 18411136901146821055", "563151 74 16700297954687689640", "57527585 103 15832018845340514822", "58260988 521 18200292421790982258", "613672 6 18265871628012900495", "7970288 3 18337391539411770879", "9841814 1 18115297998961677105", "9849439 229 9583509906865309351" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50341, 10, -2 }, { 1161, 10, -2 }, { 555, 10, -2 }, { 135, 10, -2 }, { 1794, 10, -2 }, { 564, 10, -2 }, { -42, 10, -2 }, { -1676, 10, -2 }, { 116, 10, -2 }, { -236, 10, -2 }, { 127, 10, -2 }, { -183, 10, -2 }, { -33, 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 { 1098025, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2723, 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, 29, 17, 14, 19, 8, 27, 21, 23, 13, 10, 25, 26, 16, 5, 11, 3, 12, 7, 20, 15, 9, 28, 4, 2, 30, 6, 18, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.57", "10 0.3", "11 0.57", "12 0.43", "13 0.1", "14 0.09", "15 0.36", "16 -0.15", "17 -0.15", "18 0.12", "19 0.18", "2 -0.57", "20 0.63", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.66", "37 0.4", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.55", "6 -0.63", "9 0.3" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "5 3 7 8 9 10 rings", "6 13 14 16 17 21 22 rings", "6 18 19 23 24 25 26 rings", "6 5 6 15 18 19 20 rings" } } }, count { heavy-atom 26, 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 6 } }