22668064 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 18 18 20 20 21 21 23 24 24 25 25 26 26 27 28 28 28 22 28 11 19 9 11 31 18 19 38 23 45 46 8 11 29 30 14 15 12 13 16 17 19 16 32 17 33 20 34 21 35 36 37 23 24 22 39 22 40 25 26 41 27 42 27 43 44 47 48 49 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 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 8.3833 2.8574 -3.6837 1.7292 -4.5271 -6.3095 4.0641 5.2169 0.4329 -2.1594 2.835 -0.5414 0.111 6.1444 5.3346 -1.8376 -1.1852 -5.9188 -3.5106 7.2126 6.4029 7.3419 -6.7802 -6.3869 -8.1466 -7.7533 -8.6332 9.3071 4.3593 3.8317 1.8735 -0.302 0.8088 6.0511 4.6073 -2.5501 -1.4176 -4.2598 7.905 6.4979 -5.7806 -8.8437 -8.1339 -9.6971 -5.3277 -6.9708 10.0694 8.8255 9.8241 1.169 0.2563 2.0502 -1.2432 -0.0989 -2.2487 -1.6103 -0.8679 -0.7295 0.2963 -0.7428 -1.3708 0.4246 -0.2381 -0.8258 -0.8579 0.9375 0.1296 0.8311 0.4488 -0.139 0.4983 -0.9237 1.4269 -0.6738 1.677 0.6267 1.7982 -2.0082 -2.494 -2.0853 -2.2661 0.9758 -0.2699 -1.3174 -1.3698 1.835 -1.0741 0.9216 -0.1032 2.2962 -1.4827 2.689 0.8214 -2.4742 -2.9898 2.2835 2.5851 1.0652 -1.452 1.8159 0.3504 0.3967 -0.0683 -0.5982 0.8827 0.2595 0.3462 0.2447 1.1042 -0.4187 1.0603 1.0768 -1.1222 -0.4695 1.0097 -0.2007 0.1907 0.4999 -1.6991 -0.8881 -0.46 -0.0647 -0.587 -0.1915 -0.4526 -0.565 1.8625 0.2763 -0.1558 -0.9869 1.6749 2.1587 -1.7621 -1.1097 1.5774 -0.1296 1.188 -2.781 0.1368 -0.7901 -0.0871 -0.5512 -0.5491 -0.7915 -1.1831 0.0254 0.0637 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0159E32000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.6162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13045951218097972262 10076449 9 17917996100792921283 10299344 5 18334572417615253395 10533779 47 12901822766715382608 10666366 153 14692574282071975873 11315181 36 18260829285954186329 11456790 92 14056996135950152364 11578821 258 18040713628783733701 11638347 137 10953454129338907956 12089408 11 18334290947149612387 12592606 108 12031782569687425685 13673619 4 15123509186135033818 14251764 18 18186519899516263973 14344974 52 18131349765680175560 14428016 248 18409453562146153825 1454969 45 18409166597615130541 150020 25 17847065484345231990 15183329 4 18342744009639635416 15419008 145 9223242831386109991 15840311 113 18040156219790550566 15849732 13 17988921176120953565 15979999 66 18260826016767747749 1754911 235 18408606963598073284 17686467 74 17748828549216523573 1818759 1 12463572889555076204 19301679 30 9727092936299086600 20105231 36 17275386516896451239 20157964 124 16805322168039832666 2026 5 14404363663946362620 20554085 129 14562527401424937560 20812841 46 16805035213301907320 21049683 271 18412261753002580785 21095086 128 14333401260408252021 21150785 3 18409167714296039046 21267235 1 17203608194679995497 22224240 67 16008749099901513123 23576562 1 18200587137461295493 246663 6 15339121238677293596 2835820 82 13110419931389486524 2835820 83 11527411272851303508 28498 318 13183020704801572968 3146122 72 16056022698172507560 335352 9 18343293766123150565 34797466 226 17274820277504119256 395649 100 17895194454405392251 4017518 198 16271923823219379247 4073 2 18259988150389644899 4093350 32 12685081580161031184 4258327 124 17749121023018728534 4325135 7 18408319978457785949 4339292 15 13840563891263733097 445580 126 16588023529053131772 45377200 153 16343409718176493991 4760202 170 16298379176542331887 5028188 123 17346595301069133605 54583773 228 18262802981364555261 5470011 282 17846502535061762636 5758199 1 17967532359388590555 59755656 215 17703507714510979679 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.68 31.27 1.69 1.23 3.79 0.08 -0.01 9.76 -10.76 -0.84 -0.12 2.26 0 -1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 9 14 3 11 19 6 25 18 5 7 15 22 29 32 28 13 16 10 20 26 27 31 23 12 4 8 17 33 30 24 21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 0.09 11 0.57 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.57 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.4 5 -0.55 6 -0.9 7 0.2 8 -0.14 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 18 23 24 25 26 27 rings 6 8 14 15 20 21 22 rings 6 9 10 12 13 16 17 rings 28 0 0 0 0 0 0 0 1 7