53610737 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 17 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 7 7 7 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 18 8 10 11 7 11 12 6 8 10 8 21 22 10 15 16 13 14 23 17 24 17 25 18 26 19 27 28 20 20 29 30 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 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 -3.4685 -0.0722 2.4623 2.8445 0.3745 -0.9436 2.2149 0.8433 -2.3445 -1.1604 2.9063 3.3707 3.5735 3.9658 -2.3316 -3.5092 4.0666 -3.4834 -4.6609 -4.6481 2.8542 2.1308 3.2819 3.6422 4.3772 -1.4354 -3.5423 4.5531 -5.5678 -5.5531 3.2901 -0.6417 1.4757 -0.2667 -2.8049 -2.5781 -1.2926 -1.6476 -0.5142 -1.3029 1.0603 -0.6553 2.0259 0.2206 0.8454 -1.1071 1.6014 1.6123 -0.3401 1.0195 -2.1835 -0.9417 -1.7024 3.0634 -0.0858 1.3301 -2.1649 2.2904 -0.8015 1.6046 -0.4301 -0.5731 -1.813 -0.2983 -0.2187 0.1305 -1.1207 -0.6237 0.0884 -0.0925 -0.7437 0.9223 0.182 1.7392 -0.2229 0.5763 1.3511 -0.0468 0.7527 0.4409 -1.1333 -2.1553 1.1901 -0.1231 2.6936 -0.6043 0.8257 2.0323 1.1326 0.5835 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033208F100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.5458 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 10498660 4 17774727570666129512 10608611 8 18264777545645532871 10646746 165 18410857624802280465 10670039 82 18335436680878156356 11370993 70 18339917130368017465 11543360 7 14692571035239937539 11595378 159 17458349619592209773 11725454 13 17561073748311624340 12173636 292 18339359768293655631 12363563 72 11097847480385906178 12403259 415 18342182132821116557 12596602 18 17095522949810075169 12633257 1 16660359290336265536 12670546 177 11815885773677243458 12788726 201 17393056440053175018 12892183 10 18040431118143890658 12925494 130 17979357461333911961 13103583 49 17604410917848476712 13583140 156 16950550108626412727 13965767 371 18188759574969705364 14251764 38 18337387141396635361 14252887 29 11891340867525019062 15003188 105 10878549830339557420 1798214 55 18342740727762141264 18186145 218 18059025990052437647 193927 3 12179841667311990688 20281475 54 8502379948541604567 20715895 44 18118956993513538093 20871999 31 10375874103640590083 21864079 5 18338519754289447508 22149856 69 18196961984091604579 22749437 52 18339924818407040993 23227448 37 18129940199682650591 235170 7 15410894054882780149 23559900 14 18194969539234090527 2838139 119 15697703896808468456 341906 21 18259988158493574221 4463277 69 11818997400279207491 474 4 18342740697729077219 49207404 50 18336274487105169059 495365 180 17489871540256150278 5104073 3 18264779770707806667 6328613 192 18408887344001915668 6333272 397 18408612465213997103 7064713 232 18408888404125874685 7097593 13 17968362520827284586 7808743 9 18124317366128013440 90316 7 16950562147519964405 94968 8 8502651515429306574 960060 61 10303812081533435379 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 386.78 9.9 2.99 1.23 2.36 0.53 -0.05 5.55 -3.17 1.04 0.45 -1.39 0.26 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 835.238 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 213.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 50 31 33 47 38 25 51 19 32 37 49 28 53 59 40 56 27 23 43 22 18 55 57 45 14 46 30 42 35 9 12 2 39 21 58 48 20 26 5 10 54 24 17 41 3 34 11 44 7 29 60 52 8 36 16 13 4 15 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.43 11 0.62 12 -0.04 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.28 20 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.47 5 -0.34 6 -0.34 7 0.48 8 0.3 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 5 2 5 6 8 10 rings 6 4 11 12 13 14 17 rings 6 9 15 16 18 19 20 rings 20 0 0 0 0 0 0 0 1 1