5281953 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 15 15 16 16 17 18 18 19 20 22 23 24 24 24 25 25 25 9 12 13 30 19 24 20 25 17 31 14 21 32 22 33 10 13 15 16 12 14 17 18 14 20 26 19 27 23 22 28 21 21 23 29 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 2 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 -0.9315 0.1844 3.9938 4.0124 -4.98 -2.589 5.3657 -5.1987 -0.1455 1.2981 -2.9228 -2.2948 -0.6256 -2.0942 1.9864 1.977 -4.3173 -3.0585 3.3431 3.3525 4.0308 -4.4511 -5.079 4.5611 4.583 1.4641 1.4474 -2.5716 -6.1646 1.1167 -4.3527 5.6649 -6.1409 3.7799 5.0507 5.3094 5.1075 5.302 3.7983 0.8876 -2.6241 0.683 0.5202 -1.7759 -2.8338 0.8843 2.9658 -0.2539 0.0422 -0.5 0.7431 -1.5103 -1.715 0.143 0.2242 -0.5862 1.9103 0.5068 0.4252 0.6071 1.8284 0.5825 -0.4765 -0.6781 0.004 0.1489 2.882 0.517 -2.3543 -2.5148 0.9579 2.7242 -1.2053 -0.1723 -0.9293 -0.4321 -1.1065 -1.4075 -0.0212 0.0844 2.3774 -2.409 0.0409 0.0755 -0.0198 -0.0751 -0.004 -0.0073 0.0104 -0.0197 0.0348 0.0426 -1.2167 1.1979 0.0117 -0.0481 1.1936 -1.2211 -0.0158 -0.047 -0.0174 2.984 -2.931 -2.161 2.1452 -0.0712 -0.0165 0.0773 0.0551 -0.9423 -0.07 3.2222 3.9131 2.3258 -3.8584 -2.2254 -3.1556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005098A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2587 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18270382958987514802 10411042 1 17833833055764843595 10498660 4 18411704249062123333 10670039 82 18261683583748393348 10912923 1 17530965795664985913 11552529 35 16662071324477505491 11796584 16 18342184341416047614 12107183 9 17754438080656240632 12236239 1 17748823042551121504 12390115 104 18270977730696737369 12403259 415 17988928881060076249 12422481 6 17679005028749315240 12616971 3 17240480278183507537 12730499 353 16702022028175672684 12788726 201 17462299236915826147 13140716 1 18048598415823579163 13544592 145 17988653986168539654 13631057 29 16011871863427678475 14294032 229 18262525785099204405 14386348 63 17775292698331395902 15131766 46 16299244573338801735 15238133 3 18261108530703959288 15842332 3 17531525490059713530 15880784 105 15140679207101299177 16752209 62 18336831990924176727 17349148 13 18187076282533404327 173720 79 18186791466525616707 18186145 218 17918001563505881963 20645477 70 16630538318993473702 21033648 29 17775280573275040968 21033650 10 18264226767376545608 21065201 7 18342463672344013342 22122407 14 16081092567527380077 22182313 1 17846502564256101790 22393880 68 17989490697311307455 23366157 5 17824824438711744979 23557571 272 18201722885406140776 23559900 14 18202009815550279004 3298306 158 18059303062598474118 341906 21 18411414020688609168 34797466 226 18202289138406002589 350125 39 18048317739008944413 38570 142 16661518188972585958 469060 322 18337409218224246385 495365 180 17632573825714747118 5104073 3 18265896848893988267 5281201 14 17418382389007644456 573450 72 18187918495544576315 7064713 232 18335132047443001069 77492 1 17603863446672274754 9981440 41 18335976485801484611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.53 12.39 2.18 1.97 1.29 0.55 0.04 -3.93 -0.23 3.67 0.02 -5.62 0.1 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1034.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.16 10 0.03 11 0.09 12 0.08 13 0.09 14 0.47 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.53 20 0.08 21 0.08 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.53 8 -0.53 9 0.05 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 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 6 1 9 11 12 13 14 rings 6 10 15 16 19 20 21 rings 6 11 12 17 18 22 23 rings 25 0 0 0 0 0 0 0 1 126