50917769 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 7 7 6 6 6 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 2 2 2 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 8 7 8 26 21 24 5 6 11 7 10 8 9 12 15 16 13 27 17 28 14 29 14 30 31 18 32 19 33 21 34 20 35 20 36 37 22 23 38 25 39 25 40 41 2 1 1 1 1 2 1 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 11 4 28 17 34 21 2 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 2.97 3.6216 -3.1291 0.9371 2.0058 1.2639 3.3229 2.6823 0.264 1.7479 -0.4527 4.3569 2.7777 4.081 -0.3997 -0.0243 -1.2995 -1.3518 -0.9763 -1.6401 -2.7058 -3.5068 -4.8272 -4.4184 -5.2995 4.5868 0.7458 -0.7318 5.3773 2.5592 4.8798 -0.1853 0.4849 -0.968 -1.8686 -1.2009 -2.3815 -3.1343 -5.4871 -4.7374 -6.3249 -2.6699 -0.4843 1.2881 0.2232 1.2538 -1.0763 0.8677 -1.4869 -2.1465 2.6199 0.5895 1.8077 3.5627 3.157 -2.5171 -2.7948 0.8919 -3.536 -3.8137 -4.1843 1.2764 1.5981 1.955 1.6399 1.9788 -0.736 2.9809 0.6363 1.4982 4.6149 3.8906 -2.0225 -2.5177 0.8572 -3.8246 -4.3185 -4.9776 1.5781 2.214 1.6428 2.2539 -0.4458 -0.312 1.0075 0.2292 0.1631 0.0251 -0.1075 -0.2635 0.0582 0.3646 0.4888 -0.1783 0.2948 0.0232 -1.1113 1.2591 -0.489 -1.0799 1.2905 0.121 -0.2763 -1.3602 -1.1102 1.2115 0.1974 -0.5061 0.5825 1.538 -0.3893 0.4539 -0.0305 -2.0556 2.1791 -1.5247 -1.9905 2.2255 0.1455 -2.3792 -1.9327 2.2485 0.4157 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0308F18900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.31 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10411042 1 17617376620603372350 104564 63 17977947886835368938 10670039 82 17549810094027274828 10688039 33 17549822187894784123 10930396 42 17979943793447930890 1100329 8 18411423951217551922 11421498 54 17315071301962652371 11582403 64 15835703622363788789 12156800 1 17909232855501245647 12553582 1 17689154938903629323 12730499 353 18271522117653786185 12741549 16 16834342454093493119 12788726 201 17836100969498413882 13140716 1 18412543249511415955 13149001 5 18263339508843001150 13540713 4 18116984491554866652 13583140 156 16773257114074883712 1361 2 18342471322451141717 13692114 37 18117297877426546991 138480 1 17762339523574862195 13911987 19 18053358171194764366 14028597 1 17342402695211975699 14955137 171 17912096245789446506 15439362 3 18409449202490922540 15664445 248 17756981573094627647 16728300 4 16982961680278958050 17138139 8 17681872573135341415 18681886 176 18120385499182195458 19427546 62 18411981351936310357 21197605 99 18338503155053667155 21307412 95 18043221683931257972 21421861 104 17329417862504099571 21641784 216 17551784820461357756 22182937 141 18265331707515948960 2255824 54 18192155004257091921 23558518 356 18056481643115667706 23559900 14 18260264136803598492 238 59 18337953518917919491 23845131 108 18343304769317926307 266924 87 17976826380748609726 283562 15 17762909766340515226 3060560 45 18268153234751647526 3178227 256 18196926884362937611 350125 39 17905038154459902176 469060 322 16629415644734196919 474 4 18335986453771692481 633830 44 18114453578442777653 6443956 14 17906166605086428996 81228 2 17838905836714505633 8272917 22 18119246414258373949 9777508 108 18267022752098947417 9981440 41 16883893139510625312 9999458 23 18268992162202898575 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.66 8.58 5.72 1.11 3.41 4.69 0.02 -10.52 -0.54 1.18 0.37 1 0.31 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.4 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2010.09.21 1 7 6 3 4 8 2 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 0.34 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.03 40 0.15 41 0.15 5 0.03 6 -0.01 7 0.12 8 0.62 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 2 4 5 6 7 8 rings 6 3 21 22 23 24 25 rings 6 5 7 10 12 13 14 rings 6 9 15 16 18 19 20 rings 25 0 0 0 1 1 0 0 1 2