7059500 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 10 11 14 17 38 17 18 21 43 21 10 12 14 13 18 36 13 27 12 15 16 17 28 14 29 30 31 32 33 34 35 19 20 21 37 22 23 24 39 25 40 26 41 26 42 44 1 1 2 1 1 2 2 1 1 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 2 1 1 1 2 1 2 1 1 1 1 10 1 8 13 27 1 1 12 8 17 11 28 2 1 13 9 10 14 29 1 1 19 18 20 21 37 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 1.2874 2.4814 5.8241 4.7865 -1.4635 -4.7102 -3.7421 2.908 -0.2213 1.8337 2.5808 3.6312 1.0405 2.2414 3.1482 1.8807 4.7856 -1.3826 -2.5671 -3.0258 -3.7104 -2.4652 -3.989 -2.8856 -4.4093 -3.8575 2.1223 4.0442 0.9243 3.939 3.5689 2.375 1.1011 1.4148 2.6026 -0.2596 -2.2422 6.5797 -1.7059 -4.4205 -2.4549 -5.1631 -5.4375 -4.1837 0.965 -2.5631 0.9869 0.3512 -1.1929 -1.5864 -2.8099 -1.0077 -1.5043 -0.7443 1.2445 0.119 -1.8689 -1.9747 2.6594 1.1454 0.4866 -1.1929 -0.8516 0.5774 -1.8508 1.5967 0.8133 2.9072 2.1239 3.1709 -0.9329 -0.1903 -2.7709 2.8467 2.8321 3.4208 1.9086 0.17 1.3015 -1.4799 -0.9336 1.2314 1.4005 0.0172 3.7225 2.33 -2.2415 4.1915 -0.7502 1.5583 0.185 -1.7424 -1.71 1.1884 -0.4546 -0.1628 0.2259 -1.1187 0.5597 0.3908 -0.432 0.5286 0.3983 1.926 -0.5279 -0.483 0.4192 0.1721 0.3052 0.9152 -0.7882 0.6885 -1.0149 -0.2765 -2.1564 1.3591 -1.045 1.1336 -0.5985 0.5584 2.037 2.0953 2.7365 1.242 1.4664 -0.3907 1.6663 -1.3869 1.2626 -1.7691 1.1229 -0.4539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006BB82C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.6588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.332 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18263083373846535979 10498660 4 18411418405839740105 10616163 171 18412544314494707969 10646746 165 18341895186277688420 10759866 29 18335987454709614328 11370993 70 18340198609766282929 12107183 9 17829601760582956274 12107698 1 18338233881139410522 12403259 415 18201719604172576168 12596602 18 16660931096517473649 12633257 1 18047748200617908691 12788726 201 18338225059910431767 13140716 1 18117275861229132395 13224815 77 18342739624192806075 13583140 156 18410007741327405071 14223421 5 18413392051034347335 14251751 93 18343587364700644492 14251757 17 17774179915413106644 14466204 15 18411131446959971704 14739800 52 18341032052870883864 14790565 3 18262523710302894188 15238133 3 18123463887184729864 1601671 61 18409167684764362412 17492 89 18409167680222215891 18608769 82 18411141359680894817 21033648 144 18189890929484962629 21033648 29 18059565901716861537 21279426 13 18270127812445099902 21864079 5 18271232898243957148 221357 26 18202569513664798228 22393880 68 18413110550293081700 22749437 52 18340483374846256329 23227448 37 18412260606577972325 23557571 272 18340773727662519991 23559900 14 18055351332040795270 27425 322 17313680234917856465 3052486 1 18335422378853259804 350125 39 18411707603531314657 392239 28 18190192371617329171 46194498 28 17844543286681642020 469060 322 18116170998641500025 5081480 168 16985501281012770828 5104073 3 18187365376602763754 5895379 119 17628914534900294168 7097593 13 17973151842806329627 9709674 26 18271807865732228589 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.74 10.7 3.4 1.33 2.34 0.44 0.05 3.38 -0.94 -2.88 0.49 0.39 -0.02 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1042.787 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 21 19 3 37 36 39 5 28 34 32 25 29 15 23 31 26 22 11 14 33 16 17 35 2 38 30 4 6 27 7 13 8 24 9 18 12 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings 26 4 4 0 0 0 0 0 1 2