6917779 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 8 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 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 9 9 12 13 7 26 27 5 6 8 9 6 7 19 20 21 22 23 10 11 14 24 15 25 17 28 29 18 30 31 16 32 16 33 34 35 36 37 38 39 40 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 4 5 6 8 9 1 1 5 4 6 7 19 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 -1.3288 -1.5595 -1.5033 -0.1126 -0.5098 -0.5954 -1.7682 1.3158 -1.0548 1.924 2.0661 -2.8731 -0.8044 3.2683 3.4105 4.0114 -3.9313 0.045 0.2618 -1.584 0.0739 -2.4909 -2.2819 1.3637 1.6402 -1.0865 -2.3866 -2.8508 -3.1021 -1.5147 -0.1908 3.7369 3.9892 5.0581 -3.9732 -3.7502 -4.9155 0.759 -0.5613 0.6131 0.5198 -1.319 3.7383 0.5996 1.9578 0.777 2.5928 0.2711 -0.0671 0.5718 -0.3395 -1.7823 -2.2473 0.2651 -0.6462 -0.3439 -1.3915 -3.1565 2.6836 0.4198 0.8059 1.9213 2.9855 1.0544 -0.6023 3.4124 4.1775 -2.8668 -1.3234 -2.8397 -1.7291 0.5022 -1.1226 -0.5829 -0.3046 -1.8319 -1.7271 -2.598 -3.7642 -3.8397 1.6349 0.2234 0.4953 -0.359 -0.8399 -1.7621 -0.3712 -0.134 0.5912 1.089 -1.1441 0.6495 -0.6128 1.2998 -0.9332 0.2888 -0.3304 0.2149 -1.077 -2.0341 -2.6138 0.0981 -1.2576 1.8855 -2.1071 1.3667 0.752 0.8006 1.6179 -1.2021 -1.3433 2.2505 -1.7191 0.4531 -0.4603 -1.3165 0.0113 0.8283 0.8949 -0.4245 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00698E9300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.5829 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18335984181739079135 11578080 2 17097463601061095020 11646440 116 18341620309315224153 12716301 132 18339632344361489762 12788726 201 18335707164769551756 13140716 1 18337120050560545073 14178342 30 18263352595755719954 14181834 199 17760360394065428759 15848700 24 18337663239121368391 15852999 172 17681804364084564246 15906896 17 17459471048364321901 16752209 62 18187075152867302391 16945 1 18335146340951477501 19049666 15 18057605369858755278 200 152 16153701051118367466 20361792 2 17968938741802291294 20510252 161 18413105061150953648 20600515 1 18268713981386995293 20871998 184 18188221883318116149 20905425 154 18267870484212601599 21296965 67 18189331436753191701 21330990 113 18410575055073042153 21421861 104 17040360683463010083 21501502 16 18046624503871299463 22112679 90 18121813704852079025 23402539 116 18270951453300765431 23419403 2 16548847001235701487 23526113 38 17701813285545765404 23557571 272 18409727400633887296 23559900 14 18059020613143474278 3250762 1 17978511936311233959 3286 77 17560812030274581246 34934 24 17975420427356774180 465052 167 17606696965748016403 495365 180 17181927753531314565 7364860 26 17474115774488928061 81228 2 18333735706040190001 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 5.37 3.2 1.33 2.37 1.26 -0.04 -2 0.6 -2.9 0.08 0.34 0.23 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 734.016 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 8 9 6 2 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.15 11 -0.15 12 0.3 13 0.3 14 -0.15 15 -0.15 16 -0.15 19 0.1 2 -0.66 20 0.1 21 0.1 24 0.15 25 0.15 26 0.36 27 0.36 3 -0.99 32 0.15 33 0.15 34 0.15 4 0.03 5 -0.19 6 -0.2 7 0.37 8 -0.03 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 3 cation 1 3 donor 6 8 10 11 14 15 16 rings 18 2 2 0 0 0 0 0 1 1