PC-Compounds ::= { { id { id cid 24747026 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 5, 6, 7, 7, 8, 5, 11, 12, 33, 34, 8, 9, 20, 21, 13, 10, 14, 15, 12, 22, 12, 16, 23, 24, 25, 17, 26, 18, 27, 28, 29, 30, 19, 31, 19, 32, 35 }, order { single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 1351, 10, -4 }, { -10064, 10, -4 }, { -14956, 10, -4 }, { -48591, 10, -4 }, { -10753, 10, -4 }, { 12147, 10, -4 }, { 1286, 10, -4 }, { -17704, 10, -4 }, { 23237, 10, -4 }, { -30669, 10, -4 }, { -27533, 10, -4 }, { -35604, 10, -4 }, { 12876, 10, -4 }, { 36302, 10, -4 }, { 20429, 10, -4 }, { -32743, 10, -4 }, { 46558, 10, -4 }, { 30683, 10, -4 }, { 43748, 10, -4 }, { 15829, 10, -4 }, { 8098, 10, -4 }, { -36566, 10, -4 }, { 21371, 10, -4 }, { 15953, 10, -4 }, { 10308, 10, -4 }, { 38636, 10, -4 }, { 1035, 10, -3 }, { -35061, 10, -4 }, { -25277, 10, -4 }, { -41689, 10, -4 }, { 5673, 10, -3 }, { 28501, 10, -4 }, { -52429, 10, -4 }, { -54213, 10, -4 }, { 51733, 10, -4 } }, y { { 8509, 10, -4 }, { 22996, 10, -4 }, { -937, 10, -3 }, { -7896, 10, -4 }, { 2658, 10, -4 }, { 2839, 10, -4 }, { 20692, 10, -4 }, { 11811, 10, -4 }, { -2861, 10, -4 }, { 8407, 10, -4 }, { -12194, 10, -4 }, { -3976, 10, -4 }, { 2984, 10, -3 }, { 177, 10, -3 }, { -12764, 10, -4 }, { -25509, 10, -4 }, { -3505, 10, -4 }, { -18038, 10, -4 }, { -13407, 10, -4 }, { 10638, 10, -4 }, { -5083, 10, -4 }, { 15175, 10, -4 }, { 25747, 10, -4 }, { 31856, 10, -4 }, { 39453, 10, -4 }, { 9485, 10, -4 }, { -16589, 10, -4 }, { -31846, 10, -4 }, { -30791, 10, -4 }, { -24291, 10, -4 }, { 1, 10, -2 }, { -25766, 10, -4 }, { -16796, 10, -4 }, { -1684, 10, -4 }, { -17517, 10, -4 } }, z { { -6202, 10, -4 }, { 63, 10, -2 }, { -8027, 10, -4 }, { 7795, 10, -4 }, { -3769, 10, -4 }, { -13944, 10, -4 }, { 44, 10, -4 }, { 4014, 10, -4 }, { -5454, 10, -4 }, { 808, 10, -3 }, { -3838, 10, -4 }, { 3969, 10, -4 }, { -489, 10, -4 }, { -7017, 10, -4 }, { 3958, 10, -4 }, { -8298, 10, -4 }, { 83, 10, -3 }, { 11807, 10, -4 }, { 10242, 10, -4 }, { -20707, 10, -4 }, { -20357, 10, -4 }, { 14176, 10, -4 }, { 5051, 10, -4 }, { -10792, 10, -4 }, { 4086, 10, -4 }, { -14306, 10, -4 }, { 5267, 10, -4 }, { 323, 10, -4 }, { -14333, 10, -4 }, { -1449, 10, -3 }, { -386, 10, -4 }, { 19119, 10, -4 }, { 4949, 10, -4 }, { 13466, 10, -4 }, { 16349, 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 "01799C1200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 53035, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3565, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18334858303459871995", "10366900 7 17346023494418368074", "11132069 177 18201722812380958942", "11552529 35 17346588707714540318", "11578080 2 18042386037002493780", "12236239 1 18187653483414985390", "12251169 10 18202004325986001421", "12553582 1 18411698789873626318", "12633257 1 17489864929710716323", "12670545 47 16988550299707460544", "13004483 165 18117546349605270120", "13140716 1 18200599227994258307", "14081887 123 18129652015840390746", "14178342 30 17917162619328890911", "14341114 328 18412265056243212192", "14420673 8 17476643079734881286", "14787075 74 18264491853206473580", "15375462 189 18335142011524190358", "15475509 35 17824561866270830371", "16945 1 18200892690177446821", "17349148 13 17846492652146770653", "17780758 139 17759216537496875698", "1813 80 17895770512287264446", "18222031 100 18131064948132037247", "200 152 17894910707179380698", "20291156 8 18408321073168187034", "21033648 29 16128375926290878675", "21250096 35 18334855004555723539", "21267235 1 18337685156170719886", "21452121 71 18336830895759919516", "21650355 55 18341607062517705632", "2255824 54 18190189077361400148", "22646028 28 18260829280588671674", "2297311 6 18200889374673411766", "231179 274 12967138176730594626", "232386 152 18411144644592359134", "23366157 5 18119811571345294821", "23402539 116 18412537704819692358", "23557571 272 17845665750398382556", "23559900 14 17915756292480291620", "23622692 118 17914888971227684791", "25147074 1 17986398995747787877", "2838139 119 13325743817321824427", "339767 52 18409719660485609131", "392239 28 18339349856083734160", "5104073 3 18057058006885250219", "5902787 121 18342178911664138551", "7097593 13 17830729855824689826", "83771 10 18333732416021193281", "90316 7 18267307534290640208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37109, 10, -2 }, { 842, 10, -2 }, { 261, 10, -2 }, { 109, 10, -2 }, { 125, 10, -2 }, { 105, 10, -2 }, { -4, 10, -2 }, { -503, 10, -2 }, { 187, 10, -2 }, { -42, 10, -2 }, { 16, 10, -2 }, { 23, 10, -2 }, { -23, 10, -2 }, { -133, 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 { 814468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2009, 10, -1 } } } } }, 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, 4, 5, 7, 9, 6, 3, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 0.05", "10 -0.15", "11 0.17", "12 0.1", "13 0.18", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "22 0.15", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "35 0.15", "4 -0.9", "5 0.11", "6 0.4", "7 0.01", "8 0.23", "9 -0.14" } }, { 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 { 2, 10, 0 } }, { 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 { "7", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 1 2 7 cation", "5 1 2 5 7 8 rings", "6 3 5 8 10 11 12 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 19, 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 1 } } }