5068513 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 50 51 52 53 54 55 56 57 58 59 60 9 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 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 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 28 28 29 29 30 31 31 31 27 16 17 23 31 7 14 16 15 17 19 8 9 32 10 33 34 11 35 36 12 37 38 13 39 40 13 41 42 43 44 17 45 46 16 18 47 21 22 20 48 49 23 26 24 50 25 51 28 27 52 27 53 29 54 30 55 30 56 57 58 59 60 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 15 6 16 18 47 3 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 50 51 52 53 54 55 56 57 58 59 60 -0.5339 -0.9896 0.531 3.3838 -1.4754 1.0158 -2.6672 -3.9019 -2.4653 -5.1689 -3.7096 -5.743 -4.7757 -1.2957 0.4938 -0.7071 0.1696 0.218 2.4608 3.0661 0.8741 -0.6918 3.4979 0.6202 -0.9457 3.1873 -0.2896 4.0579 3.7473 4.1826 3.8542 -2.7792 -4.0636 -3.7518 -1.7785 -1.9378 -4.9821 -5.942 -4.1471 -3.3829 -6.608 -6.1347 -4.3259 -5.3658 -1.8439 -1.6391 1.2524 2.6855 2.9246 1.5834 -1.2135 1.1293 -1.6513 2.8566 4.4175 3.8452 4.6185 3.6853 3.2811 4.9327 6.4256 0.1321 -0.5943 -0.2279 -0.4948 0.2087 -1.2393 -0.5845 -2.7098 -0.7944 -3.5904 -2.2061 -3.3106 -0.1478 0.8987 0.1213 -0.2463 2.3862 0.1852 -1.1077 3.1222 3.0129 -1.2508 4.4872 4.3778 -2.1581 5.115 -2.4588 -3.3661 -3.5165 -0.4687 -1.201 -0.9264 0.5024 -3.1484 -2.8074 -0.4966 -0.1114 -3.5129 -4.6335 -2.2303 -2.4205 -3.0925 -4.2271 -0.8348 0.8778 0.8083 0.3265 1.0367 2.6752 2.4888 5.0616 4.8683 -2.0559 -2.6489 -4.1894 -4.4576 0.4493 -1.2604 -0.6596 -0.2049 2.0725 -2.9818 1.6406 -0.112 -0.8461 0.2414 -0.3859 -0.1355 0.4437 -0.2154 0.4176 0.8381 -1.5113 0.3427 0.8736 -1.8585 0.1956 -1.0314 -0.5662 -0.7902 1.0464 0.7478 -0.9253 0.9111 -1.4697 -0.0746 1.1636 -1.0538 0.2628 2.9652 1.3316 -1.4153 -0.4395 0.6024 -1.0928 1.4831 0.0693 -1.2186 -0.1157 1.0923 -0.5846 1.8132 0.9668 -2.1621 -1.68 1.1271 -2.0965 -0.5202 -1.4771 1.8381 -1.6936 1.5752 -2.4992 2.1689 -1.7554 0.5853 3.5379 3.4596 2.9827 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004D56E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17977929203469292344 11421498 54 18337686294964599932 11578080 2 17606093303830621533 11763715 3 18192459435723269238 12160290 23 17771918125009924061 12422481 6 17702673129503461841 12788726 201 18262530177879504678 13004483 165 18339359673624981238 13692114 37 17544183888463490617 13911987 19 17828232079118499956 13955234 65 17977958096268030907 14068700 675 18187644679064876978 14866123 147 17690282603731300867 14955137 171 18053102006613205332 15664445 248 18268158737053094468 15775530 1 17827326042465788413 15927050 60 17042045140236186260 17868525 174 18339364171188709825 1813 80 18412825798124631099 20600515 1 18343024367724142025 21304303 282 17617362992919867701 21344244 78 18200026373825160521 22033318 11 17838944470831434545 23366157 5 18050007989429382623 23559900 14 18196941191363477175 24893989 43 14953326797836627424 3380486 145 17912043340291798444 3380486 77 18270699609730729971 3383291 50 16322310789586780314 345986 75 18041834009081794939 394222 165 17623863721958140683 4058900 60 17401221452350773537 463206 1 18260553333283169219 484985 159 17683799917586575598 5265222 85 17184778800552310998 6086070 43 18335971010034212103 613672 6 18339061744718366911 6442390 28 9295283937228633099 79837 15 17762340206485153289 9777508 108 17764027969460202547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.12 8.86 7.22 1.92 7.23 12.45 -0.16 -14.56 -2.84 -0.05 0.23 -1.86 -0.38 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1289.729 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 26 35 66 45 43 64 14 62 18 63 59 77 74 12 47 9 58 27 34 69 73 15 76 44 13 38 33 46 23 30 24 31 50 22 20 65 57 28 19 71 40 72 32 48 53 51 16 39 61 29 37 67 52 60 41 11 55 54 10 56 17 75 68 42 36 7 49 2 8 6 25 5 70 3 21 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.19 14 0.36 15 0.5 16 0.57 17 0.57 18 -0.14 19 0.44 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 4 -0.36 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 18 21 22 24 25 27 rings 6 20 23 26 28 29 30 rings 6 5 6 14 15 16 17 rings 7 7 8 9 10 11 12 13 rings 31 1 0 1 0 0 0 0 1 1