9859407 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 7 7 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 5 9 11 8 10 16 4 5 6 18 7 8 19 20 21 10 22 23 9 14 24 25 12 26 27 13 28 29 13 15 30 31 17 32 17 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 4 5 6 18 1 1 4 3 8 7 19 2 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 0.9949 -3.2279 -1.1653 -0.9459 -0.412 -2.6621 0.5157 -1.8078 1.3596 -3.4301 2.0576 2.6977 3.3142 1.0658 3.2518 -4.03 2.4237 -0.7443 -1.2473 -0.7977 -0.5484 -2.8147 -3.0837 -1.4409 -1.6979 -4.4952 -3.1307 2.244 1.7812 3.9523 3.8851 0.4472 4.2959 -3.7478 -5.0946 -3.9196 2.8327 1.5372 -0.7131 0.9792 -0.5405 1.8642 1.3037 -0.84 -1.0372 0.1979 0.7363 2.2076 -0.0101 1.3055 -2.1242 -1.2727 -1.2586 -2.335 1.2106 -1.0817 1.7132 2.9229 2.388 0.8839 -0.6194 -2.1269 0.9495 1.2486 3.216 2.2912 1.6542 1.269 -2.9732 -1.4434 -0.8353 -1.0602 -2.3475 -3.3406 0.0046 -0.2697 0.9853 0.7172 -0.0404 1.0322 0.4581 -0.4623 0.0907 -0.1604 -0.7305 -0.2335 -0.5878 0.5188 -0.169 -1.3651 0.2119 1.9755 1.6255 -1.0551 0.2078 1.0878 1.9554 -1.4103 -0.5404 -0.007 -1.0834 -0.3472 -1.7895 0.2309 -1.5197 0.7979 -0.4066 -2.3359 -1.1984 -1.4181 0.2668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096714F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.2822 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18342454803552778875 10756046 5 18411413999582732613 10967382 1 18408611382976982680 11471102 20 18334293162698479444 11578080 2 17914304975481228841 11769659 78 18272926094584887131 11806522 49 18343013406914900546 12202030 40 15482404083260157429 12553582 1 17974574597999281818 13009979 54 18058452001980532850 13140716 1 18336275599675571088 13380535 76 18262521519494286096 13583140 156 16298945501765306744 14181834 199 18187366519517491334 14250199 8 18408328765238225885 14251717 144 18408318908399220358 14576447 43 18199460133663312383 14617773 55 18130235882115868433 14787075 74 17486480787782006400 15375462 189 18272940448755779547 15442244 35 18267306421840765424 15536298 74 18343303643746038920 15852999 172 17750792336369098554 16752209 62 17703781510407528591 16945 1 18261967262301574752 18186145 218 17530964670330761347 19422 9 18272090483043697679 200 152 18343016705096232582 20645477 70 18409445886696464175 21267235 1 18340216197578264811 21501502 16 18340772554619392456 21634736 98 18412546513517957254 21639500 275 18261390082915753964 22112679 90 18059863835298251281 221490 88 18334867146428756699 2255824 54 18335145280337226446 2334 1 18264783227565499112 23388829 49 18338799992341794608 23402539 116 18265889164749712498 23402655 69 18410012092008307445 23419403 2 17400297595994432176 23463225 33 18339928095329496090 23557571 272 17418091014173306922 23559900 14 17560798767626152162 23598291 2 18270407091933749821 25 1 18187366566334798400 2748010 2 17759820516813458336 3082319 5 18342174475195101711 34934 24 17974006141860155656 474 4 18260271892512377604 57096353 35 18341333391585944109 603831 33 18201715206146800255 63268167 104 18408609145019589641 6992083 37 17910685267068803875 7364860 26 18341614802523338352 77492 1 18201444648955843915 7832392 63 18267590095804120233 84936 182 18271809093977474024 90525 40 18059859441615428751 9981440 41 17978224195209406208 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 339.89 6.15 2.47 0.98 2.92 0.05 -0.04 0.92 -1.76 -1.28 -0.11 0.6 0 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 745.087 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.84 10 0.27 11 0.37 12 -0.14 13 0.14 14 -0.15 15 -0.15 16 0.27 17 -0.15 2 -0.81 32 0.15 33 0.15 37 0.15 4 0.14 5 0.37 7 -0.14 8 0.27 9 0.1 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 6 1 1 cation 1 2 cation 5 1 9 11 12 13 rings 6 1 3 4 5 7 9 rings 6 2 3 4 6 8 10 rings 6 7 9 12 14 15 17 rings 17 2 2 0 0 0 0 0 1 1