51361196 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 41 8 8 8 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 11 11 12 12 13 13 13 15 15 16 16 18 18 19 19 20 20 20 21 22 23 23 23 24 24 24 10 17 24 14 6 7 25 8 14 26 10 27 8 9 10 11 12 15 28 16 29 14 18 19 17 30 17 31 21 32 22 33 21 22 23 34 35 36 37 38 39 40 41 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 -1.0518 4.6819 -2.4135 2.2206 -0.6915 1.2845 1.622 0.2928 2.4195 0.0409 2.1895 3.4097 -2.9517 -2.002 2.9496 4.1698 3.9397 -4.0566 -2.7374 -4.7328 -4.9472 -3.6279 -5.6854 5.6774 3.2049 -0.3975 1.5378 1.4251 3.5999 2.7665 4.9217 -4.2379 -1.9026 -5.8048 -3.4546 -6.4853 -5.1771 -6.1338 5.2321 6.4494 6.1705 -3.74 3.0654 -2.1327 -2.8598 -0.8296 -3.8292 -1.6248 -1.754 -0.4003 -3.2199 0.4895 -0.1251 0.0664 -1.0673 1.6542 1.0395 1.9292 0.1653 1.0322 2.1957 1.2299 2.0969 3.334 3.2843 -3.0157 0.1322 -4.8079 0.2901 -0.8066 2.343 1.1916 -0.5749 0.9751 1.2957 2.8394 3.0667 4.2288 3.6007 3.3961 2.5077 4.2326 0.4058 -0.4136 -0.6713 -0.013 0.1981 0.1704 0.0139 0.1531 -0.0967 0.262 -1.1461 0.8466 -0.0719 -0.2187 -1.2524 0.7403 -0.3092 -0.9175 0.9116 0.2035 -0.7798 1.0493 0.3504 0.585 0.1514 0.3455 0.1946 -1.8932 1.6725 -2.0725 1.5071 -1.6923 1.6042 -1.4442 1.8238 1.0479 0.7255 -0.6127 1.5794 0.5606 0.3472 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB5AC00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.6338 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.305 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17256808893461253451 10937287 8 18410858775853470315 11049842 53 15838187178860633383 11135609 187 18336814360996238541 11135609 201 18270406108613378825 12107183 9 18262501672983187776 12128747 34 15216356246919556662 12390115 104 18338811124928758764 12633257 1 15792022215424972865 12788726 201 17758691326503212094 13140716 1 18334296431185000690 13590594 115 17618230507309170658 13878862 14 17899965046564224925 13965767 371 18040991835004507196 14142880 1 18116144665690722759 14251764 75 18271253729194760265 14508225 48 16902986601367083038 14739800 52 17981867938484899688 14767858 380 18197760276445427991 14848178 96 18412261709735909201 14849402 71 18265336101578807306 15142526 21 18261676970131773035 15342168 16 18336548227193919885 15475509 8 18126854785894451966 17810953 82 18265336114374103205 19784866 34 18411419505583418041 20157964 124 18263922130184591645 20567600 9 18267598904866453548 20715895 44 18192423079015467089 20739085 24 18041003903926133620 21033648 144 18113327622368524877 21133410 127 18041002778513762924 21133410 221 16839355574572001584 21304253 13 18266451002728682066 22122407 14 17836100979049224145 235170 7 15626223519967605789 23558518 356 18187650270527123930 23559900 14 18121218684610149171 23929065 36 17767384048842811994 245318 6 18188224151193088133 283562 15 18192426596662553083 2838139 119 18130218371961937908 3472631 163 18129662994236319877 397830 11 17971214560260481001 469060 322 18120675770768633659 474 4 18335700494928012171 5048184 11 18410015459062096941 5104073 3 18186518808520588507 6034566 193 18189069740170100869 6328613 192 18334582386878042692 633830 44 18342174436329451999 6523845 18 17978833156614153627 67856867 119 18267015068803465779 7064713 232 18335975467429952636 7288768 16 18113900502334034563 7808743 9 18266457788133171680 84936 182 18343580711764661282 9849439 229 18411695495786892641 9981440 41 18336264655830278402 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.36 11.92 4.89 0.99 4.06 2.17 -0.09 -16.56 0.42 -2.05 0.65 -0.03 -0.36 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1009.557 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 3 2 4 1 9 8 7 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.62 11 -0.15 12 -0.15 13 0.09 14 0.54 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.28 25 0.4 26 0.37 27 0.37 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 4 -0.52 5 -0.54 6 -0.41 7 0.07 8 0.12 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 5 4 6 7 8 10 rings 6 13 18 19 20 21 22 rings 6 9 11 12 15 16 17 rings 24 0 0 0 0 0 0 0 1 25