7428255 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 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 6 7 12 14 8 9 12 13 16 19 8 10 28 9 11 29 30 31 32 33 34 35 36 37 38 39 14 14 15 17 18 17 20 40 23 24 21 41 22 42 22 43 44 25 45 26 46 27 47 27 48 49 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 1 8 10 28 1 1 7 1 9 11 29 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 41 42 43 44 45 46 47 48 49 3.755 1.2783 -0.3316 1.8001 -2.5019 4.1567 2.4703 3.1229 1.3921 5.5151 2.502 1.016 -1.4364 -0.309 -1.6077 -3.3806 -2.8433 -0.6737 -2.7424 -4.5757 -3.87 -4.8102 0.3474 -0.7877 1.2544 0.1194 1.1405 4.27 2.2417 3.0547 3.3946 0.4303 1.2731 5.463 6.2458 5.8857 3.3314 1.5664 2.6438 -3.2953 -2.0147 -5.286 -4.0977 -5.713 0.4489 -1.5772 2.0498 0.0311 1.8472 2.3228 -1.2037 1.2124 0.5456 0.8528 1.1663 2.8416 0.0519 1.7614 0.7259 3.5023 -0.1573 0.0375 0.4303 -1.1585 0.1578 -1.0874 -2.2478 2.1532 0.8248 2.7772 2.0803 -2.3404 -3.2137 -3.3987 -4.272 -4.3646 1.4414 3.6277 -0.273 -0.818 2.145 1.4722 0.4888 1.5351 -0.1521 4.2147 4.0362 2.7747 -1.8582 2.6444 0.3167 3.788 2.6061 -1.5984 -3.1562 -3.4699 -5.0236 -5.1881 -0.9418 1.495 2.1675 0.0174 0.135 -0.1957 -0.5725 -0.3493 -0.6883 -0.7246 0.8044 0.9173 0.3894 1.2228 -0.2485 -0.6901 -0.9368 -0.1935 0.5798 -1.0875 0.2026 -0.6599 -1.1393 0.8064 -1.0851 0.8605 -0.0852 0.859 -1.3019 -1.3947 0.2576 -0.3427 -1.7398 -1.793 -0.6181 -0.1871 0.8664 0.9992 1.6094 -1.5472 1.2111 -1.7309 0.5182 -0.9509 -1.9278 1.552 -1.8211 1.6394 -0.0427 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0071589F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.2873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18340766035017461836 11578080 2 16594833787388630131 12054548 360 17187005839256340114 12156800 1 15695704954214354942 12173636 292 18266452299069755661 12293681 160 17988925565514330928 12788726 201 17539123269867953330 133893 2 17983311330288554211 13540713 5 17913762826871559669 13690498 29 17690309392222275668 138480 1 17833268619002878727 14713325 29 18190472734007553595 15082195 135 18050256234751533829 15163728 17 18189635911132132092 15439362 3 18264490572699467044 15463212 79 18263915712806911152 15475509 35 11958579388483392525 15664445 248 17622451541033376095 167882 2 18265338291969839142 1813 80 17617648865769022395 20645476 183 18336819909249783822 20691752 17 17685779021515668227 20775438 99 16474270512353719375 21304303 282 17691644146865481140 2255824 54 18051125900718731759 22907989 373 17831602120146921670 23366157 5 18119243965958268523 23419403 2 17611230032871262971 23559900 14 17988362684934617456 244849 19 17536063003102262449 25147074 1 17843957045553376313 3298306 158 18412268328523053790 4017518 198 18059855040150254790 4280585 95 17623856725578606038 4409770 3 18121500425315825151 469060 322 16823633764915888928 474 4 18336541599906440039 532947 4 18267029362338653934 6138700 20 18268151947048124526 9981440 41 18409163342072437003 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 7.86 5.35 1.28 0.36 4.66 0.31 -8.41 -2.99 -2.12 0.33 0 0.06 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1162.344 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 2 29 33 24 12 37 42 36 20 11 23 39 9 10 31 19 38 3 28 13 27 8 30 34 22 14 5 4 16 35 26 32 6 15 41 7 25 17 40 43 21 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.56 12 0.63 13 -0.24 14 0.65 15 -0.05 16 -0.2 17 -0.15 18 0.05 19 -0.18 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 6 0.28 7 0.28 8 0.3 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 5 13 15 16 17 rings 6 1 4 6 7 8 9 rings 6 18 23 24 25 26 27 rings 6 5 16 19 20 21 22 rings 27 2 2 0 0 0 0 0 1 1