76168 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 17 17 8 7 7 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 2 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 15 17 11 7 11 14 8 9 7 8 12 13 10 11 22 23 17 18 15 24 16 25 26 27 28 16 29 19 20 30 21 31 21 32 33 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 0.3694 -1.1585 2.4936 2.3932 -0.0407 0.5873 1.8563 -0.369 1.3445 -1.7925 2.1139 0.143 2.6125 3.3382 0.9266 2.1554 -2.2322 -2.68 -3.573 -4.0207 -4.4673 1.7578 1.4295 -0.8159 3.5955 3.0023 4.328 3.4194 2.7802 -2.3506 -3.9371 -4.7177 -5.5114 -4.5949 1.725 3.2168 1.0097 1.5424 -0.5876 -0.3182 0.494 1.6806 0.3834 2.0525 -1.9135 -1.4148 1.2704 -2.9779 -2.7279 0.9095 -0.2684 0.783 -0.3949 0.1308 0.7934 2.5008 -2.1365 -1.2775 0.7827 0.9067 2.3432 -3.5444 -0.6708 1.1872 -0.8999 0.0329 0.2251 -2.0181 0.3838 -0.3569 1.3794 0.3212 -0.2324 0.7029 1.7766 0.2714 0.5342 0.4751 -0.692 -1.4427 0.0404 -0.5544 -0.939 1.1224 -1.3024 0.7589 -0.4535 2.2688 2.498 0.9319 -1.1357 -2.3632 -1.1501 -1.6419 -0.9075 2.0767 -2.2435 1.4213 -0.736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001298800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 86.2762 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.383 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18053407644759061819 10165383 225 18193296284152074004 11578080 2 16986000437970159625 12553582 1 17836375851938273451 12716301 132 17623275479232438320 12730499 353 18409736196668517267 12788726 201 16829521048223495150 13004483 165 17329973708497899003 13140716 1 18411136973844598267 13149001 5 18057062391619266204 13533116 47 18342739582066065947 13681431 1 18048589331255623898 13911987 19 18192451709552370918 15502722 9 18411978057447883341 16945 1 18342463637936509928 18186145 218 18271532003924696497 19591789 44 18267873967362389811 20361792 2 17486754308573801191 20645477 70 18200867401546917863 21452121 199 17976528417218785818 21452121 99 18051688038801397936 21524375 3 18260551173024466322 21731516 1 17702094777491251231 22112679 90 17344641330818710969 2255824 54 18343300349089625323 22802520 49 17970347018934730581 23114952 82 18188490142833191301 23419403 2 17755909394770794042 23557571 272 17603594040912427001 23559900 14 17968372338895319039 238 59 18266436798638383527 25 1 18271812379489882768 257057 1 17691961566592271122 2748010 2 18190759697941873555 3052486 1 17685207666121480535 3060560 45 18337950190017941924 3323516 105 18341900722585400431 3729539 64 18265354871144586364 4409770 3 17262138737679693312 458136 41 18339372953911390763 495365 180 18268406019922125953 57527452 28 15832203649240813135 633830 44 17988093295479049441 6442390 28 18193841663668567923 6992083 37 8327996348019902958 7364860 26 18339637841471404395 81228 2 17400074670022566906 84936 31 18413382142354950205 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 420.08 5.93 3.99 1.49 5.83 3.78 -0.16 -0.84 -1.46 -4.07 0.26 0.28 -0.94 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 901.538 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 6 7 5 8 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.09 11 0.57 12 -0.15 13 -0.15 14 0.3 15 0.18 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.48 5 -0.7 6 0.09 7 0.12 8 0.28 9 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 5 acceptor 6 10 17 18 19 20 21 rings 6 6 7 12 13 15 16 rings 7 4 5 6 7 8 9 11 rings 21 0 0 0 0 0 0 0 1 1