209634 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 8 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 4 34 3 7 11 4 5 22 6 23 9 10 24 8 25 26 8 27 28 29 30 12 14 13 15 31 32 33 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 3 2 4 5 22 3 1 4 1 3 6 23 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 -2.2406 -1.9859 -1.2122 -2.0043 0.1431 -3.347 -3.2559 -4.1199 1.0144 0.8941 -2.1846 1.8846 1.7461 0.9073 0.7003 2.6829 2.4344 1.7056 1.3886 2.5934 2.2556 -1.009 -1.4472 -0.0631 -3.1717 -3.961 -3.8297 -3.0309 -4.4705 -5.0143 -2.7364 -2.7511 -1.2466 -2.6979 1.9668 1.8926 0.2345 0.0747 3.3705 3.1102 1.6385 1.2577 3.2146 2.7933 1.5518 -1.1822 0.0622 1.3606 0.0456 1.37 -1.1442 0.0753 1.2562 -1.2616 -1.582 1.2001 -1.706 2.3732 -1.9636 2.3094 -2.9042 3.4827 -3.1619 3.4507 -3.6321 0.117 2.233 0.0894 1.4889 2.2171 -2.0622 -1.148 0.0311 0.0668 -2.529 -0.8501 -1.7797 2.4029 0.3427 -1.1458 2.4087 -1.6241 2.2871 -3.27 4.3702 -3.7243 4.3147 -4.5639 1.385 -0.0865 -0.2886 -0.0061 0.4296 -0.7367 -0.8255 -0.5031 0.126 0.222 1.304 -0.9433 1.2125 0.9291 -0.9503 -1.2218 1.0223 0.6504 -1.1402 -0.425 -0.1539 -1.3691 -0.3633 1.5104 -1.8132 -0.4097 -0.6484 -1.9002 0.5347 -1.1366 1.3453 1.8863 1.8281 1.4939 -1.6009 2.1311 1.7796 -1.7673 -2.0624 1.7899 1.2729 -2.0601 -0.6421 -0.3029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000332E200000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.9525 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 17328326653185380030 11578080 2 16734369531004699102 116883 192 17693370045261171086 11833330 49 17688304590960369090 12035759 4 18051434889244826462 121448 382 17767114680867367981 12532896 13 17834670883070366132 12553582 1 17979649934845387974 12730499 353 18337677546211221439 12788726 201 17542791906584405682 13004483 165 17688013224431623042 13140716 1 18266743678040532337 13149001 5 18114744807305827211 133893 2 18186520990337801773 13681431 1 18337955567422231438 14022347 108 17761226414065134299 14181834 199 18188776041605111340 14223421 5 18261965145125498851 14790565 3 17545043062658807501 14955137 171 18269294395078395018 15042514 8 17327460736191477994 15309172 13 17977673331003506033 15490181 7 18051408771126777178 16945 1 18187934941006169780 17357779 13 17404836190920482388 17980427 23 18051373423508910689 1813 80 17978234854832580139 18186145 218 17912663580577136324 19591789 44 18051132797940116010 20510252 161 17762345016722145369 20600515 1 17905878189336741418 20645476 183 17391347790503900132 20905425 154 18339362959433088772 21041028 32 17833853580875033105 21285901 2 17193466054274871279 21304303 282 17188927708298921788 21524375 3 18193277618387398148 22112679 90 17546190509968304716 2334 1 18194689399765368440 23366157 5 18187359922215622383 23402539 116 17689424993177639270 23419403 2 16685486567021205654 23557571 272 17905882579405884286 23559900 14 18339625785951794227 238 59 18339359789683621799 2748010 2 17976270354018569219 394222 165 18043795696618049144 404807 78 16744206084793961127 4175511 71 18050577243988677441 43471831 8 18192706971805038027 458136 41 18337402654997447441 46194498 28 17903594637600062519 6138700 20 18409172083164139166 6442390 28 17977959208442819507 6992083 37 17767971935165350681 7364860 26 18411412908233751700 81228 2 17617944625643169266 90316 7 17688014328364656514 9925002 15 17691143538805531572 9981440 41 18193543696006846345 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 421.32 5.25 4.92 1.27 4.96 1.21 0.1 -1.7 -0.93 -5.61 0.01 -0.15 0.17 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 903.565 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 230.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 11 6 13 9 8 12 7 4 2 14 10 1 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 10 -0.14 11 0.27 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 3 0.27 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.29 7 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 cation 6 10 13 15 17 19 21 rings 6 2 3 4 6 7 8 rings 6 9 12 14 16 18 20 rings 21 2 0 2 0 0 0 0 1 1