44202707 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 7 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 2 2 2 3 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 6 11 6 8 9 4 7 10 14 24 7 12 13 10 25 26 11 27 28 29 30 31 32 15 16 14 17 18 19 33 20 34 21 35 22 36 23 37 23 38 22 39 40 24 1 1 1 1 1 1 1 1 2 3 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 6 1 2 7 12 3 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 -0.375 -0.1478 -2.1126 -3.0884 6.0153 -0.1375 -1.2832 -0.659 -0.8897 -2.0221 -0.4458 1.2287 -1.768 -2.9012 1.4066 2.2919 -1.2581 -3.6168 2.6478 3.5331 -1.9936 -3.1182 3.711 4.9826 -0.6981 0.0702 -0.6405 -1.9743 -2.1958 -2.834 -1.1532 0.5443 0.612 2.1855 -0.4096 -4.4703 2.7728 4.3528 -1.6893 -3.6172 1.3171 2.5219 0.6769 -0.1941 -1.8254 1.1619 0.2902 2.607 3.3361 1.9466 2.727 0.4987 -0.9443 -1.2256 -0.389 0.7838 -1.7688 -2.4305 -0.9916 0.1812 -2.9655 -3.2828 -0.7066 -1.324 3.6528 2.1215 4.3991 3.2204 1.766 2.5729 2.9149 3.0831 -0.6175 1.4737 -1.5498 -2.6906 -1.6773 0.4141 -3.6948 -4.2376 -1.807 0.2082 1.0987 1.4117 0.6276 -0.386 0.0787 1.5773 -0.7493 1.786 -2.058 -0.1609 -0.2843 0.5708 0.9002 -1.0177 -1.284 0.4431 1.1047 -0.8131 -1.387 -0.565 0.2479 0.4574 1.9051 2.239 -0.6841 -0.6453 2.8524 1.4011 -2.8704 -2.3626 1.604 -1.8485 -1.917 1.0551 1.9393 -1.4886 -2.1374 -0.7276 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A27AD300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.9238 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.139 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11069576 57 16975869898451302974 11552529 35 18272080557738423194 11578080 2 18265596857644312325 12173636 292 17769660797942626232 12553582 1 18200036294646252086 12633257 1 17489598865197807682 12643181 29 17690840065729907198 12969540 37 17763733695660713646 13004483 165 18411135861595332609 13009979 54 18340781441128520858 13140716 1 18271807964178879250 13533116 47 17547570839823720463 13911987 19 16592276585773662372 14787075 74 17694511746527385864 14863182 85 16827825098682350011 14910302 57 18058182635202367102 15230672 131 17620492212125433030 16945 1 18060151932929915693 17349148 13 17488473051997659415 17780758 139 18200022942426281386 1813 80 18263375826675064358 19319366 153 16898777688077516967 20291156 8 18339363096676986355 20600515 1 17703529743435157921 20602899 9 18051675673337845453 21304303 282 15359908558231094028 21421861 104 17766564929765062115 21650355 55 18202284701546121153 21731516 1 18338514273763406511 22112679 90 18337689597029604604 2255824 54 17614846639893955173 23419403 2 17697278010418821649 23559900 14 17630914692712137924 23598288 3 17969232144114153900 23728640 28 17684059427962696074 25222932 49 15469714980832787679 376196 1 16018014418613194220 427121 178 16696716704135879921 4409770 3 18191012426886874261 484985 159 18189602857270258070 6992083 37 18340221742559917857 7364860 26 17481429700088260693 7970288 3 18336545035791652242 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.12 7.29 3.88 1.66 10.61 0.88 -0.2 -8.01 1.93 -2.88 -0.86 -0.58 0.86 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1053.639 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 0.26 11 0.28 12 -0.14 14 0.29 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 0.07 24 0.48 3 0.31 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 5 -0.56 6 0.87 7 -0.33 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 cation 1 4 acceptor 1 5 acceptor 5 1 2 6 9 11 rings 5 3 4 7 13 14 rings 6 12 15 16 19 20 23 rings 6 13 14 17 18 21 22 rings 6 2 3 6 7 8 10 rings 24 1 0 1 0 0 0 0 1 1