65433981 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 9 9 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 11 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 11 12 9 20 10 8 10 21 15 28 29 9 10 11 12 13 14 18 16 17 22 19 23 16 17 24 25 19 26 27 30 31 32 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 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 -1.0292 2.3655 -2.8893 -0.4785 0.4743 5.9775 -1.9212 1.8626 -3.0261 -0.5912 -2.0833 2.783 2.3088 -4.2934 4.5958 4.1496 3.6754 -3.3506 -4.4555 -4.0741 0.2538 1.6594 -5.1973 4.8565 4.0119 -3.4766 -5.4417 6.3017 6.6452 -3.7799 -4.5168 -4.791 -2.2513 -2.2754 2.043 1.6474 -0.3559 0.7601 -0.0999 -0.0764 0.6995 0.4827 -1.4728 -1.0594 1.1847 0.1261 0.4795 -0.7817 1.4627 -2.0462 -1.2467 2.7798 -1.2921 1.9983 0.6818 -1.5564 2.4493 -3.115 -1.6944 1.6743 0.0478 3.8284 2.4688 2.7415 -0.6254 0.7942 0.3207 -0.6823 0.0827 -0.047 -0.1557 0.0499 0.1371 -0.27 -0.3422 0.4134 -0.3456 0.2433 -0.014 0.3815 -0.3773 -0.236 0.0565 0.6161 0.4144 -0.6357 0.4672 0.6668 -0.686 -0.3816 0.1386 -0.3329 0.217 0.7315 1.5686 -0.2111 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E6717D00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.1158 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.53 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17908984654027313495 10616163 171 18411702118499907719 11315181 36 18334294305502996220 12107183 9 17905042547630600170 12173636 292 18342731919037308053 12236239 1 18187081771348367974 12251169 10 18410855468739228029 12390115 104 18059029276177289945 13140716 1 18192716640019352411 13167823 11 18409448094077402618 14445660 50 18410013204204143048 15042514 8 18196938988267190279 15196674 1 18410011009802960810 15442244 35 18337389331586726650 17492 89 18410012104835784691 17804303 29 18272370923080885585 1813 80 17023191491603754558 19050596 39 18407757045293895602 19422 9 18335139795220715427 200 152 18409726300372887458 20281475 54 18335976498068752546 20510252 161 18202289091387721969 21033648 29 15769770221887219802 21065198 48 18408319960692581714 21267235 1 18336836376217583326 21421861 104 17824255995784542794 21673915 165 18407758149121725986 2297311 6 18130801086811049373 23402539 116 18272364313432133613 23402655 69 18409167697485564924 23557571 272 18201727262331269340 23559900 14 18270390706660422137 34934 24 18260260811380585953 350125 39 18412265047627163649 3545911 37 18410011043814448692 4214541 1 18411419496724451564 474 4 17749393736473216868 5104073 3 18335978693002672512 573450 72 18409722954566938449 7097593 13 18045210549145529738 77779 3 18411138034896062098 9709674 26 18410017636690078894 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 375.34 10.99 2.45 0.72 6.99 0.3 0.01 1.72 0.94 -2.35 0.16 0.01 0 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 813.691 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 5 14 23 28 21 11 27 8 1 31 17 26 33 18 15 10 32 2 19 7 12 9 30 29 20 4 13 3 25 6 16 22 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.54 11 0.19 12 0.19 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.28 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.36 4 -0.57 5 -0.55 6 -0.9 7 0.09 8 0.12 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 7 9 11 14 18 19 rings 6 8 12 13 15 16 17 rings 20 0 0 0 0 0 0 0 1 2