1188237 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 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 18 18 18 19 19 19 20 21 22 22 23 23 24 13 15 17 16 18 16 21 24 20 15 17 31 17 20 34 10 11 25 26 12 27 28 13 14 13 29 30 15 16 19 32 33 35 36 37 21 22 23 38 24 39 40 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 5 10 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 1.6171 -1.1247 3.0664 0.7831 -5.2477 -2.3462 -0.2989 -2.6143 4.768 5.4947 3.3399 4.4858 3.202 2.0974 1.0579 1.8978 -1.3027 2.9403 4.3217 -3.0892 -4.5496 -5.3125 -6.6397 -6.5467 5.0327 5.034 6.4335 5.7378 4.665 4.5549 -0.5916 2.3596 2.4259 -3.3258 4.2626 4.9202 4.855 -4.9899 -7.5501 -7.2726 2.486 2.9687 -2.1928 -1.9968 0.6366 -1.0192 0.6956 1.006 0.2042 1.5785 0.603 2.6775 1.9532 -0.0494 0.864 -1.4617 1.5133 -3.6072 -4.226 -0.1916 -0.3574 -1.3642 -0.9721 0.2516 -0.4626 -0.2668 1.6158 1.738 2.9516 3.567 -0.2628 -4.0318 -3.8049 1.6103 -5.3088 -3.7956 -4.0189 -2.2721 -1.5136 0.9411 0.3721 -1.3038 -0.1772 -0.2373 -0.3689 0.7382 0.0697 -0.3696 0.1951 0.0442 0.1912 0.5024 0.3604 0.0613 0.1409 -0.1272 -0.4837 -0.3629 -0.3905 0.2104 0.191 0.6526 0.3565 -0.2647 -0.6299 1.1471 0.6056 -1.0148 1.547 -0.1295 0.2403 0.4632 -1.3096 -0.7753 -0.5313 -1.2001 0.5432 1.1413 0.569 -0.6704 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012218D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.3156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.887 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266741277191334392 10411042 1 18052259501771279750 10595046 47 18272651273166502963 10835480 77 18336538349017500685 10906281 52 17895772792830904609 114674 6 18261112945867211746 11719270 70 18411975884637641034 11963148 33 18334851766388733834 12107183 9 17840037238986359393 12236239 1 17489592298614817577 12293681 25 17968962836764125018 12516196 113 18337953497681044153 12596602 18 16988282109534166537 12623949 98 18343030955924770207 12730499 353 18412268367267332546 13009979 54 17415563117072310570 13073987 5 18341901779822608393 13140716 1 18053938730461078456 13383665 225 17968956192128432636 13402501 40 18261672666157758673 13533116 47 18272932709135229675 13540713 4 18191853544703036548 13911882 115 18334300885223906971 13955234 65 18343578551696817914 140371 6 18187938317146389797 14790565 3 17978229683956096268 14863182 85 18335146422840556788 15081414 286 18334864922157722221 15196674 1 18338235968968263531 15537594 2 18059852896037511183 17492 89 18267582403849924362 17859628 70 18341896251625081438 17909252 39 18269281158221615306 1813 80 17167865262157979701 19427546 62 18195245757482047728 1979834 28 18337673117298313553 20286276 3 18194686964555847956 20645477 70 18408601439827135595 21033650 10 16371572454132717925 21065198 48 18131358471104124785 21197605 99 18193561301051814747 21267235 1 18411984655077053036 21279426 13 18189329070917477309 21285901 2 18040431088163736445 21521721 280 18199751517377891160 21623969 137 18337112358115440043 221490 88 18266457599333744238 22224240 67 18200025287077524104 23424784 1240 18261969539088669843 23557571 272 17676483921738841805 23559900 14 18193546770881253936 239999 70 18040714792275822928 255183 451 18057049012817907590 3178227 256 18341610447764298992 33824 294 18411136956864552186 3421961 26 18340486673075002730 3737641 26 18412263904500964989 4073 2 18261116322344203803 42630746 31 18343866632354159428 4340502 62 18271526497887217324 465052 167 17967808384078150392 5104073 3 18340204073075350081 59755656 215 18410578392267983956 621550 34 18409722989249014804 7399639 24 18337095844083036948 9709674 26 18335143081308748315 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.17 14.6 4.07 0.8 20.75 3.58 -0.09 2.83 1.46 -7.07 -0.87 0.18 -0.25 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 982.083 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 23 37 25 15 7 21 39 35 19 17 38 18 33 42 24 16 11 13 28 9 5 14 20 10 31 30 27 12 4 43 2 3 32 40 6 22 26 34 29 8 41 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.28 2 -0.38 20 0.71 21 0.05 22 -0.15 23 -0.15 24 -0.01 3 -0.43 31 0.37 34 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 11 13 14 15 rings 5 5 21 22 23 24 rings 5 9 10 11 12 13 rings 24 0 0 0 0 0 0 0 1 11