PC-Compounds ::= { { id { id cid 2958396 }, 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 { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 10, 14, 18, 15, 18, 5, 10, 11, 8, 25, 7, 10, 11, 9, 24, 12, 13, 16, 14, 26, 17, 27, 15, 17, 19, 20, 28, 29, 30, 21, 31, 22, 32, 23, 33, 23, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 5, bottom 9, below 24, parity any, 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 }, conformers { { x { { 5547, 10, -4 }, { 38436, 10, -4 }, { 54807, 10, -4 }, { -13544, 10, -4 }, { -4717, 10, -4 }, { -19462, 10, -4 }, { -29748, 10, -4 }, { 6906, 10, -4 }, { 19788, 10, -4 }, { -1001, 10, -3 }, { -25938, 10, -4 }, { 22252, 10, -4 }, { 2934, 10, -3 }, { 34304, 10, -4 }, { 43653, 10, -4 }, { -33455, 10, -4 }, { 41466, 10, -4 }, { 51432, 10, -4 }, { -41975, 10, -4 }, { -32242, 10, -4 }, { -49264, 10, -4 }, { -39532, 10, -4 }, { -48043, 10, -4 }, { 6363, 10, -4 }, { -8948, 10, -4 }, { 15057, 10, -4 }, { 274, 10, -2 }, { 48858, 10, -4 }, { 51632, 10, -4 }, { 58983, 10, -4 }, { -43039, 10, -4 }, { -2565, 10, -3 }, { -5589, 10, -3 }, { -38581, 10, -4 }, { -53717, 10, -4 } }, y { { 28127, 10, -4 }, { -1149, 10, -3 }, { -13571, 10, -4 }, { 11174, 10, -4 }, { 3949, 10, -4 }, { 27982, 10, -4 }, { 18542, 10, -4 }, { 12991, 10, -4 }, { 5966, 10, -4 }, { 23132, 10, -4 }, { 849, 10, -3 }, { 656, 10, -4 }, { 4752, 10, -4 }, { -5748, 10, -4 }, { -6937, 10, -4 }, { -3424, 10, -4 }, { -1785, 10, -4 }, { -16431, 10, -4 }, { -3699, 10, -4 }, { -14711, 10, -4 }, { -15227, 10, -4 }, { -2624, 10, -3 }, { -26497, 10, -4 }, { 16651, 10, -4 }, { 1466, 10, -4 }, { 1383, 10, -4 }, { 8892, 10, -4 }, { -2739, 10, -4 }, { -2729, 10, -3 }, { -11858, 10, -4 }, { 5003, 10, -4 }, { -14671, 10, -4 }, { -15429, 10, -4 }, { -35017, 10, -4 }, { -35473, 10, -4 } }, z { { -189, 10, -4 }, { 17898, 10, -4 }, { 335, 10, -4 }, { -287, 10, -4 }, { -8698, 10, -4 }, { 12393, 10, -4 }, { 12143, 10, -4 }, { -11158, 10, -4 }, { -8442, 10, -4 }, { 4825, 10, -4 }, { 4438, 10, -4 }, { 4242, 10, -4 }, { -18688, 10, -4 }, { 6271, 10, -4 }, { -3757, 10, -4 }, { 1422, 10, -4 }, { -16368, 10, -4 }, { 14061, 10, -4 }, { -9631, 10, -4 }, { 9545, 10, -4 }, { -12552, 10, -4 }, { 6623, 10, -4 }, { -4426, 10, -4 }, { -21479, 10, -4 }, { -17636, 10, -4 }, { 12328, 10, -4 }, { -28552, 10, -4 }, { -24239, 10, -4 }, { 15535, 10, -4 }, { 20558, 10, -4 }, { -16066, 10, -4 }, { 18194, 10, -4 }, { -21154, 10, -4 }, { 12948, 10, -4 }, { -6701, 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 "002D243C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 598215, 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 { 53624, 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 { "10042902 136 18192154789984176150", "10622 236 17968359174578860562", "11370993 144 15840727179137323903", "11545043 162 17560246812826003422", "11552529 35 18200594683570855688", "11578080 2 18114165454672661756", "11720765 8 12758799411318776400", "11796584 16 18333449846107618287", "12166972 35 17968376848680006423", "12363563 72 18271535302886412581", "12410352 35 18259702294049938818", "12523318 42 18272362036376812672", "12553582 1 18340221768445941555", "12788726 201 18341345477539577198", "12824470 246 18333453157300491325", "12892183 10 14764357036941762231", "13583140 156 16916779618248893974", "13782708 43 17417822686740499086", "13828863 39 14116657921278940658", "14081887 123 17987803999107988129", "14178342 30 18058179340487417453", "14251764 75 8069489040012246295", "14480069 147 17531260490656873923", "14848178 5 18334286582914473138", "14950920 106 14764359214369343287", "15163728 17 9295289482131710912", "15183329 4 17531232947384791799", "15188451 53 18342726408357254126", "17349148 13 18334861618832006111", "17857418 61 18187080642146710358", "18186145 218 13262690230971838316", "18222031 100 17988364874771449991", "193927 3 18270973430727319527", "200 152 17603589578125116308", "20626108 58 18335417988953526140", "20775438 99 17114642568524267971", "20775530 9 17902241336107598107", "21033648 29 16702023032675832528", "21065201 7 17987809479813344660", "21304303 282 17908689649914105181", "21728266 224 18410570660862614278", "23559900 14 18264760120889749545", "25222932 49 17335910461713646967", "3004659 81 17967808366449913918", "312425 83 16371001974927475671", "328310 1195 13840850880234516822", "339767 52 18261664939527605674", "439807 62 17750235971266102747", "44062 13 18260260880902078751", "46194498 28 14491625449609424383", "463206 1 18266737072909325787", "5104073 3 18130514127694053601", "559249 180 18335416825671107359", "5924683 9 18341328894739471081", "602551 16 18202005404518853406", "613672 6 18201719587282864143", "76465 3 18410572915968449085", "7970288 3 18341614866679725679", "960060 61 16950561107953340070" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44552, 10, -2 }, { 1196, 10, -2 }, { 298, 10, -2 }, { 154, 10, -2 }, { 263, 10, -2 }, { 92, 10, -2 }, { -16, 10, -2 }, { -1095, 10, -2 }, { -36, 10, -2 }, { -239, 10, -2 }, { 99, 10, -2 }, { 91, 10, -2 }, { -11, 10, -2 }, { -183, 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 { 992964, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2405, 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 "2012.02.08" }, value ivec { 1, 13, 11, 9, 10, 6, 12, 15, 8, 16, 5, 3, 7, 14, 4, 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 { "32", "1 -0.29", "10 0.24", "11 0.13", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 0.05", "17 -0.15", "18 0.56", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.36", "26 0.15", "27 0.15", "28 0.15", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 0.45", "5 -0.78", "6 -0.34", "7 -0.34", "8 0.64", "9 -0.14" } }, { 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 { 32, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 4 6 10 cation", "3 4 7 11 cation", "5 1 4 5 8 10 rings", "5 2 3 14 15 18 rings", "5 4 6 7 10 11 rings", "6 16 19 20 21 22 23 rings", "6 9 12 13 14 15 17 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }