24729968 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 8 8 8 7 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 2 3 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 17 17 17 9 17 16 28 16 6 15 6 7 8 10 9 18 11 19 12 13 20 12 21 22 14 23 15 16 24 25 26 27 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 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 -4.1259 4.8352 5.304 0.8567 -1.1024 0.3345 -1.9312 -1.6592 -3.3167 1.0864 -3.0447 -3.8735 2.4629 3.0372 2.198 4.4716 -5.533 -1.5097 -1.0309 0.6342 -3.4773 -4.9403 3.0719 2.5602 -6.0229 -5.8774 -5.8323 5.8046 -1.5204 -1.3418 0.3379 -0.7075 0.4332 0.2924 -0.6241 1.6256 -0.4889 1.1379 1.7607 0.7035 0.9448 -0.0736 -0.865 -0.3006 -1.314 -1.5582 2.4598 1.9286 2.6892 0.8762 1.5957 -1.6811 -2.2349 -0.5119 -1.1509 -1.4918 -0.5419 0.7227 -0.7207 0.7691 0.1123 0.0239 -0.2631 0.5749 -0.1762 -0.7758 0.6617 0.2862 -0.8133 -0.0606 0.7071 -0.079 -0.4271 -0.6286 0.8782 -1.366 1.0232 0.3793 -1.4348 1.324 -0.7598 -1.0887 0.6138 0.7077 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179597000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2768 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.583 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 17632292350426631320 10616163 171 18413672422110121639 10912923 1 18408326562437117408 11046707 91 18342736325810910017 11471102 20 17530685411905179140 11578080 2 18118654756306365597 11806522 49 18335420179544758220 12107183 9 17618222810563940954 12236239 1 18334577927883986737 13167823 11 18412262809621992286 13288520 33 18272653450271790829 13583140 156 17059476445020439282 13690532 89 18333448750658653926 13760787 5 17313393301173953124 13862211 1 17967526836408788034 14251752 14 18334285449897376821 14576447 43 18334290993766693402 17834072 33 18409450301785505956 17862501 102 18409728452314948736 18186145 218 16515404092577931881 19026448 4 17346598539405805240 19422 9 18409733958288987837 200 152 18333730230320540085 20279233 1 16271928194710199125 20281475 54 18335415713010996018 20300324 65 18413390938542813841 20612939 158 17604155921281991636 20645477 70 16081635695905893626 21267235 1 18410864282465988311 21426921 1 18342458102267400017 221490 88 17824835682671829571 22646028 1 18335419058421117970 22646028 28 18410011048283489287 2297311 6 17775295962264181564 23175994 123 15841552963714238873 23402539 116 18341891883621943749 23402655 69 18113897109399690749 23557571 272 17560810913287535705 23559900 14 18342449395941319369 29717793 49 18412262839649613311 3286 77 18412259566716195996 34797466 226 17489034867963689492 4214541 1 18341332206122495297 465052 167 18056484078964096207 474 4 17897170341298880956 5104073 3 18343303677647063145 559249 180 18336260142183458063 573450 72 18339921519840087200 602551 16 17346309449035685766 67856867 119 18338516473066815164 7495541 125 17489583502268464768 77492 1 18334582325877919241 77779 3 18271808990987305608 9709674 26 18340778073716158598 9981440 41 17325493701316107936 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.26 10.93 1.55 0.87 2.19 0.2 0 -3.99 -0.96 -1.32 0.11 0.25 0.05 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 710.238 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 178.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 4 6 9 5 8 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.16 16 0.63 17 0.28 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.5 3 -0.57 4 -0.62 6 0.31 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 16 anion 6 4 6 10 13 14 15 rings 6 5 7 8 9 11 12 rings 17 0 0 0 0 0 0 0 1 1