62545158 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 16 8 8 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 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 14 15 15 16 17 18 18 18 19 19 11 17 12 19 13 19 6 7 26 10 11 9 20 21 11 22 23 10 14 15 18 24 25 17 13 14 16 27 16 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 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 -1.8459 4.6894 5.3027 -4.2155 -0.9566 -5.538 -3.4042 1.4586 -6.3656 0.1243 -2.0471 3.6574 4.0078 2.3885 1.8167 3.1086 -0.1599 -7.7496 5.7284 -6.0535 -5.4622 -3.9121 -3.3088 -5.859 -6.4686 -3.7533 2.1493 1.099 3.3891 0.4998 -8.327 -7.684 -8.2999 6.0645 6.5725 -2.2871 -0.6612 1.2393 0.0487 0.1172 0.5509 -0.0976 -0.165 0.7344 -0.6912 -0.6169 -0.2184 0.8668 -0.7586 0.9436 1.4714 -2.024 1.2806 0.2672 -0.152 1.5126 -0.7615 0.8778 1.4253 -0.2237 0.6964 -1.6045 1.4076 2.3253 -2.8496 1.4038 2.2561 0.5997 0.7967 -0.2977 0.3414 -1.3641 -0.0151 -0.2602 0.6747 0.0683 0.9553 0.3029 -1.2014 0.3815 0.6803 -0.5952 0.1752 -0.5541 1.09 1.0292 0.1694 -0.8863 -0.9917 0.7338 0.5907 1.6668 1.4498 -1.8864 -1.7252 -0.8986 -1.19 1.7633 1.6353 -0.0592 -1.8079 -0.3938 -0.2292 -1.8906 -0.5798 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BA5D0600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.857 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18337394949430401683 10354089 29 14490192704390924844 106641 1 11963401747423814453 10693767 8 17489024838450396958 11471102 20 17917439743809276522 11796584 16 18260272971478038898 12011746 2 18411702084303426717 12236239 1 16443066122905849752 12403259 415 18339081596515664579 12596602 18 14634871938201851917 12670543 26 18131071506979640409 12730499 353 18411704266579576763 12969540 114 18336252497315602047 13668630 136 15195571199425569453 13862211 1 11239994560450579741 14252887 29 10665221540598355665 14528608 73 18343293761363965837 15003188 100 18342733061752257817 15048467 5 15719113565275061573 15183329 4 17346317077435231517 15238133 3 16588029025920252452 15242439 84 18343308088884371978 17834072 8 18272373078716631254 200 152 16343713135460201642 20281389 69 17385438809021273749 20645477 56 18260830419002788555 20645477 70 17418106390641452094 21033648 29 18335133249980992993 21150785 3 15482671303715354432 21521239 73 17275103912158452407 21637258 2 13542457658035386905 22122407 14 15864649305347642709 221357 26 17989203724845191673 2215653 11 17988933270891114822 22224240 67 12829493670703988857 22289505 5 18343585140161033056 23402539 116 18341612650285780622 23402655 69 18060704995747192011 23559900 14 17988643055492498376 2767999 5 17967529065412217069 2838139 119 17895180105008820269 293599 30 18259984868923048283 29717793 49 16487260962740919673 3004659 81 13902184902679614225 335352 9 18343306955619673974 3472631 163 18114184184807767428 351380 3 12463567375054327917 4340502 62 13767927909904250993 465052 167 10447925087781819753 542803 24 16226047825051094970 59682541 35 9079105640814516310 59682541 52 17775006747750953999 59755656 215 18341050735720047671 59755656 520 18187076270107886599 633830 44 17823135803820716114 8863177 126 12678309761597514573 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.16 16.26 1.68 1.13 21.25 0.78 -0.08 -9.56 -7.27 0.58 0.15 -0.19 -0.17 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 788.529 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 13 29 16 44 23 39 31 4 6 40 26 8 9 21 27 34 24 17 20 42 36 10 41 38 18 14 33 37 22 11 12 30 25 19 3 35 1 15 32 46 43 28 7 5 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.08 10 0.17 11 0.2 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.11 19 0.56 2 -0.36 26 0.36 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.9 5 -0.57 6 0.27 7 0.45 8 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 10 11 17 rings 5 2 3 12 13 19 rings 6 8 12 13 14 15 16 rings 19 0 0 0 0 0 0 0 1 1