8866832 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 16 8 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 2 2 3 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 19 21 21 22 23 23 23 7 11 20 40 20 7 12 6 7 9 8 24 25 20 26 27 10 28 13 14 12 16 17 18 29 19 30 18 19 23 21 31 22 32 33 34 22 35 36 37 38 39 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 6 7 9 10 28 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 -2.2805 1.6111 1.9045 -2.2006 -0.0479 0.6562 -1.4865 0.8822 0.718 2.1465 -3.7813 -3.5365 2.8507 2.8883 4.9614 -5.0817 -4.6336 4.2452 4.2829 1.5297 -6.1497 -5.9308 6.4524 1.6034 0.0364 1.5237 -0.0819 0.2458 2.3106 2.3779 -5.2601 -4.4741 4.7625 4.8296 -7.1643 -6.7739 6.8263 6.8427 6.8538 2.0142 -0.9295 4.3319 3.5198 0.0706 -0.2051 1.0329 -0.2962 2.1275 -1.2395 -1.2652 -0.7098 -0.1616 -1.7146 -0.8425 -1.3175 -1.0016 0.1031 -1.7407 -0.8684 3.3675 -0.7302 -0.185 -1.346 0.7913 1.4443 1.7566 2.4221 -2.1365 -2.0489 -0.4906 -1.4273 0.5288 -2.0911 -0.5348 -0.9486 0.0194 -2.1545 -0.3947 -1.5187 5.1559 -1.4998 0.6745 -1.4304 0.8761 -0.2035 -0.7564 -0.1407 0.2909 0.2171 0.2035 -0.6799 0.5828 -0.9295 1.3231 0.177 -1.1221 1.4309 -0.9427 1.31 -0.2776 -0.2633 0.997 0.163 -1.2514 -1.5658 1.0965 0.7223 0.6131 -1.8131 2.2176 -2.1048 2.4175 -1.8319 2.188 -0.5861 1.6513 -0.4745 -0.2119 1.1674 0.3268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00874C1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.4654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17676204654828761315 12166972 35 18202281416101816273 12236239 1 18060698399136627515 12516196 113 18409729539031683154 12553582 1 18336818710911814162 12616971 3 18272938254497067195 12788726 201 18115584821457378042 13140716 1 18262803003029874091 13590594 115 18409732824666230161 13899415 154 18336557070578905436 14170010 4 18409445929276793889 14341114 176 16558749005292173466 14739800 52 17273407498929774649 14849402 71 18337680835407642681 14950920 106 18117870822512386473 14955137 171 18412552002501998510 15849732 13 17988923349453520167 15927050 60 17835806670519471004 167882 2 18191589859633827036 17980427 23 17561357400710426541 1813 80 18412547574469565014 18222031 100 18411132515868705874 18785283 64 18115874177092642404 20612939 158 18337109059738916253 21033648 29 17559375990842163467 21041028 32 18410293579664477453 21304253 13 18343582915299538656 2132832 1 18272936016392475281 21641784 216 17896337826328405028 22849341 161 18342184357614390400 23559900 14 18339636841240007331 23569943 247 17982740670880671923 23622692 88 18059853961300313071 24771293 8 18200867470351108904 25147074 1 17987230217711309367 283562 15 18117559527287666290 314173 85 18340208492480567998 3411729 13 18189052178349494616 4073 2 11891634415659898138 474 4 18267017456684028041 5104073 3 18337965609847132555 621550 34 18059849507910129742 67856867 119 18201153377570395537 6823239 73 16298671684952551101 7495541 125 17458632232650857587 8863177 126 17750249161004842907 9841814 1 18187637020567969752 9971528 1 18272651238015636114 9981440 41 17477473674236584081 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.46 13.63 3.12 1.34 6.11 6.02 0 -8.31 -2.07 -4.09 0.67 0.4 -0.05 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 984.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 10 14 8 5 17 7 4 12 16 9 6 13 15 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 0.03 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.66 21 -0.15 22 -0.15 23 0.14 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 40 0.5 5 -0.09 6 0.14 7 0.33 8 0.06 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 20 anion 5 1 4 7 11 12 rings 6 10 13 14 15 18 19 rings 6 11 12 16 17 21 22 rings 23 0 0 0 1 1 0 0 1 1