18524029 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 9 8 7 7 7 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 1 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 25 18 8 18 44 5 12 20 19 7 9 16 17 8 26 27 11 28 12 29 30 13 14 18 31 12 19 15 32 33 15 34 35 36 37 38 39 40 41 42 43 45 21 22 23 46 24 47 25 48 25 49 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 8 3 7 11 28 3 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 -7.1115 4.4741 2.7626 -1.65 -1.0381 0.0141 1.3896 1.6735 -1.1582 5.0708 0.4622 -0.7952 5.0591 6.55 6.5823 -0.1723 -0.0106 4.0969 0.2481 -3.0287 -3.5854 -3.8513 -4.9645 -5.2304 -5.7871 2.2071 1.4119 1.9603 -1.2965 -2.0692 4.9792 4.7798 4.4793 7.2177 6.7149 7.1773 6.8635 0.6166 -1.1358 -0.1402 0.8235 0.058 -0.939 2.5472 0.9717 -3.0096 -3.4494 -5.3972 -5.8717 -0.7201 0.9876 -0.0349 -0.7608 -1.8962 2.6519 2.0015 0.6714 1.6662 -0.7074 -0.1884 0.2875 -2.2225 -0.712 -2.2036 3.9225 3.0636 0.1769 -1.54 -0.7507 0.1147 -1.6058 0.1249 -1.5957 -0.7305 2.707 1.8196 0.8957 1.6782 2.0263 -0.4999 -2.485 -2.8362 -0.062 -0.5391 -2.8539 -2.3796 4.6547 4.4005 3.6937 3.7345 2.2022 3.5922 -0.6974 -2.2808 0.7253 -2.284 0.7816 -2.2595 0.5515 -0.9443 0.2318 -0.2735 -0.6598 -0.0158 0.3442 -0.3949 0.29 0.7103 -0.4174 -0.1251 0.4189 0.2718 0.6651 0.8338 -1.502 -0.0919 -0.7524 -0.0653 0.8767 -0.7986 1.0852 -0.5901 0.3518 0.1445 1.4291 -1.4298 1.377 -0.1998 1.7879 -0.6083 1.1133 0.8435 -0.7981 0.0194 1.7098 0.6279 0.624 1.9049 -1.7364 -2.1736 -1.7468 0.9723 -1.0614 1.5557 -1.5473 1.8343 -1.1625 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011AA77D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18186801361671636524 1100329 8 18268429208060335859 11265709 11 18410009935950418992 11456790 92 18341909498100321217 11796584 16 17095240353931147187 12107183 9 18343306972635837497 12166972 35 17894915135285297812 12236239 1 18413108389835049371 12403260 363 18200595921096384545 12422481 6 18057894553948470718 12516196 113 18410853278564532410 12760667 363 18335137570723334682 12788726 201 18339658775827885228 13004483 165 18411695496076841228 13140716 1 18198340847736930474 13257819 101 13542191528771233665 13533116 47 18334575750921169210 13551218 46 18341894048402012014 13590594 115 18409169922347917289 13782708 43 17241335810326498155 13862211 1 18412824698502265767 14251764 18 18272931648246834134 14347332 77 18262233297345798154 14739800 52 16986586717980477288 14955137 171 18410858801934640683 15042514 8 18339642214075484064 15927050 60 17693658525746285932 16120349 21 18127417752684357338 17349148 13 17988930032543938751 17492 89 17979631565856325463 17980427 23 17131262588493478357 1813 80 18334587836204870636 20028762 73 17917147303412606759 20642791 105 18265330612647883348 20832881 197 18336264630297467857 21267235 1 18410014304591697926 21304253 13 18202282519639905513 21365058 113 17022907882329088997 21792934 111 18340475716719140408 22950370 63 18409449210811006618 23402539 116 18271801315606480263 23522609 53 18194714581127418080 23559900 14 17969784271182278425 23845131 108 17335067758570093672 283562 15 18261951826289359410 3004659 81 18040432196813755666 3178227 256 18336842982494619467 335352 9 18413107286466051279 3411729 13 17416116416466748912 345986 75 18188754060115504202 3472631 163 9511167582792994586 34797466 226 15864356899267160943 350125 39 18411981317940107672 4409770 3 18191293884868754309 463206 1 18336823199480049930 465052 167 18409173241750520706 5104073 3 17915749876021074251 513202 73 18115026286113086728 6138700 20 18409166584588317227 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.4 14.96 3.25 1 4.92 3.27 -0.08 -12.9 3.83 0.87 -0.12 -0.28 0.26 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1051.084 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 9 11 1 15 7 4 3 8 10 6 13 5 16 14 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 10 0.05 11 -0.18 12 -0.33 18 0.58 19 0.14 2 -0.57 20 -0.02 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 3 -0.73 4 0.59 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.71 8 0.48 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 donor 1 5 acceptor 3 6 16 17 hydrophobe 4 10 13 14 15 rings 5 4 5 11 12 19 rings 6 20 21 22 23 24 25 rings 6 6 7 8 9 11 12 rings 25 1 0 1 0 0 0 0 1 2