10453101 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 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 19 20 21 21 22 22 22 23 23 24 25 25 25 27 27 27 28 28 28 10 13 13 22 18 25 18 20 27 19 26 28 26 11 12 18 14 17 12 13 29 14 30 15 31 32 16 19 33 17 20 21 34 24 23 35 36 37 38 24 26 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 12 13 29 1 1 12 9 14 11 30 2 1 13 1 2 11 15 1 1 15 13 16 19 33 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 -1.2151 -2.7539 -5.1997 -3.9075 2.0004 -0.2406 5.1533 4.8037 -2.9959 -0.2261 -2.0133 -1.6463 -1.5984 -0.8443 -0.3914 0.889 0.9347 -4.0212 -0.1792 2.0175 2.1099 -3.1439 3.2289 3.183 -6.357 4.4465 1.5901 6.377 -2.0419 -1.4748 -1.4972 -0.1 -0.574 0.0325 2.1482 -3.9963 -2.3904 -3.5191 4.0491 -6.2388 -6.5278 -7.2203 0.723 1.3231 2.4203 7.075 6.1786 6.8198 -0.2401 -1.6866 1.5708 1.8606 -2.4775 -4.0793 1.2826 2.1495 1.1613 0.7194 0.1915 1.6167 -0.867 1.9512 -1.7121 -0.8986 0.3022 1.5596 -2.9319 -1.3222 1.0645 -2.3224 0.6336 -0.5571 1.9667 1.4291 -2.3821 2.0176 -0.1356 2.2766 2.3685 2.7225 -2.044 -2.7461 1.9932 -2.9629 -2.9923 -1.6273 -0.9146 2.9905 1.2745 1.9313 -1.725 -3.3834 -2.0093 1.7064 3.0916 1.7979 1.9105 0.8621 -0.0994 -1.9759 -1.2644 0.5911 -0.9552 1.1485 0.0466 1.603 -0.3505 -0.1223 0.6645 1.1026 0.1617 0.1722 0.9104 -0.7915 1.0201 -0.5411 0.9099 -0.3437 0.1962 -0.5269 -0.8439 0.207 -2.6266 -1.065 -1.3821 -0.9607 1.8787 0.8745 -0.8646 2.0879 1.4751 -0.0905 -0.7605 -1.0984 -1.079 -1.2111 -1.6739 -0.1741 -2.7478 -2.9754 -3.2344 -0.2822 -1.0015 -2.04 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F806D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.5723 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.253 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18341898523826285360 105312 117 18337110167951372052 10863032 1 18413105048039035850 10930396 42 17904739113758489922 11578080 2 18335432239639053855 11961588 58 18260254249303450189 12293681 160 18202563968794026312 12597179 24 18413106160509555294 12730499 353 18335987454920578585 12788726 201 15216441111273409009 13140716 1 18339091375586875323 13383661 66 15480690103514668814 13911987 19 17988932223062090876 14790565 3 17983300327189522961 15163728 17 18260834765246026164 16945 1 17561081397384907514 17980427 23 16950568830251550606 20715895 44 18189327987963661565 21033648 29 18129090307655387680 21521721 280 18411142390684334897 22182313 1 18264790833968599555 22393880 68 17774713264267255548 23114952 82 18199754639538799740 23227448 37 18187082888393773933 23557571 272 18266753535322779260 23559900 14 18270957935002734922 238 59 18059292063439805942 2748010 2 18338813250821779291 2838139 119 18114168749175951284 3472631 163 17894349994682803668 4280585 95 17195466092302813598 4340502 62 18336261250305950557 5262128 65 17414164503468457718 56616090 163 18410857654883051229 633830 44 18054221039041402133 70251023 43 17627798513518510703 7808743 9 18186515518623716133 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.31 10.58 3.56 1.59 1.44 2.79 0.52 -11.48 4.56 -0.48 0.34 0.19 0.32 1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.622 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.07.16 1 3 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.65 14 0.46 15 0.2 16 -0.14 17 0.1 18 0.78 19 0.45 2 -0.56 20 0.08 21 -0.15 22 0.28 23 0.09 24 -0.15 25 0.28 26 0.63 27 0.28 28 0.28 29 0.1 3 -0.43 30 0.1 34 0.06 35 0.15 39 0.15 4 -0.57 5 -0.36 6 -0.57 7 -0.43 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 6 1 10 13 15 16 17 rings 6 16 17 20 21 23 24 rings 7 1 9 10 11 12 13 14 rings 28 4 4 0 0 0 0 0 1 3