92222 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 13 13 11 23 12 24 14 25 12 7 21 22 7 8 15 16 12 17 9 10 11 18 13 19 14 14 20 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 7 5 12 6 17 2 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 -2.5127 1.807 -4.0464 3.5169 3.5583 1.3147 2.3013 -0.1213 -0.6568 -0.8713 -1.9817 2.6397 -2.1962 -2.7514 1.3872 1.565 1.92 -0.0558 -0.4471 -2.7903 3.9133 3.3837 -1.8355 1.9994 -4.2637 -2.0512 -1.4464 -0.0236 -1.3743 1.3781 0.9592 0.6688 0.6924 -0.5673 1.7134 -0.8134 -0.807 1.4673 0.204 2.0112 0.3745 0.9995 -1.3568 2.6996 2.2639 1.1409 2.3825 -2.6252 -2.407 -0.9483 0.5308 -1.2028 -0.5931 0.2947 -0.0233 0.8695 -0.2697 0.4786 0.6874 -0.0801 0.327 -0.3412 -0.4407 -0.237 1.18 1.7654 -1.2426 1.1307 -0.2448 -0.8803 0.9029 -0.0043 0.9281 -1.2524 -0.3819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001683E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.6589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410289207572269360 12032990 46 18334579079351908203 12716758 59 18333448720815344689 13296908 3 18335425694008622307 15219456 202 18411982485327089544 15775835 57 17917990624382480268 16945 1 18265341603072781961 17134986 127 17611739012144673949 18186145 218 18040714723361095693 200 152 17703787007300989988 20201158 50 18343022146983547806 20279233 1 18411980290677916104 20645476 183 16732985314827353059 20645477 70 18272087184266325471 20871998 22 18046355390332700059 21501502 16 18342463595066231024 22721475 48 18343869896059909857 22802520 49 18410857667968322425 23402539 116 17969210295736753548 23552423 10 18186804698744823368 23557571 272 18189628291817898246 23559900 14 18409442579845764424 2748010 2 17901656387415491705 58051976 378 18411420656851054820 8809292 202 18408327674411861674 93112 12 18333733507148530388 9709674 26 18341615875901373470 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 259.66 6.01 1.84 0.86 0.91 0.21 0.02 0.87 0.9 0.02 0 0.08 0.09 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 540.59 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 6 19 10 14 15 8 5 4 17 7 13 18 3 20 9 16 12 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 10 -0.15 11 0.08 12 0.66 13 -0.15 14 0.08 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.36 22 0.36 23 0.45 24 0.5 25 0.45 3 -0.53 4 -0.57 5 -0.99 6 0.14 7 0.33 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 3 2 4 12 anion 6 8 9 10 11 13 14 rings 14 1 1 0 0 0 0 0 1 18