6289545 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 15 17 6 9 7 10 16 17 23 7 11 12 11 13 14 10 24 25 26 27 28 13 29 30 18 31 16 19 20 18 23 21 32 22 33 22 34 35 1 1 1 1 1 1 1 2 3 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 14 8 31 18 17 23 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 3.1214 -4.5409 -5.7727 2.652 -0.1855 -3.8217 -4.4197 -1.6489 -5.9317 -6.4284 -2.4345 -3.6344 -2.2484 -0.2022 4.4817 4.0307 2.1402 0.685 5.8496 4.9845 6.7726 6.3479 0.203 -6.4697 -6.0742 -7.5037 -6.2474 -1.9743 -4.0922 -1.6475 0.1634 6.1885 4.6638 7.8362 7.0803 -1.6052 1.2885 -0.351 0.9213 -2.5356 0.6419 -0.1436 0.1696 1.3603 0.0114 0.7866 -0.7489 -0.5925 0.3166 -0.5501 0.7682 -0.2442 -0.4893 -0.8663 1.805 0.1782 1.4974 -1.6183 1.6622 2.139 0.0516 -0.7754 1.3882 -1.3516 -1.0763 1.1764 -1.8939 2.839 -0.0448 2.2968 -0.1613 -1.3099 0.7161 0.0592 -1.3967 -0.339 0.6496 0.6014 -0.9847 -0.5021 -0.3724 1.631 1.6046 0.5682 -0.0663 0.0484 -0.0439 -0.069 -0.0915 0.1411 0.0018 0.1166 -0.8012 -1.8887 -0.2252 -0.3021 -1.2449 -1.1534 2.4106 2.3711 1.1276 -0.181 0.2312 -0.0158 0.188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005FF88900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.5488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.716 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261105323307563456 10763959 59 18261111889748387788 10835480 77 18333727988168711893 11045977 3 17967255329454968296 11089746 13 15791734113439955005 11315181 36 18335425673066789185 11719270 70 18409725132975817826 11991303 11 18271809085297979630 12236239 1 16845577487075173379 13402501 40 18260545619262896796 13533116 47 17060342873627516334 13583140 156 18260271871037593546 13631057 29 17488733601951817751 13911987 19 18130791178453522101 13968360 50 18131347471150041735 14251764 18 13984669165183022667 14767858 380 17275100635040148895 14933364 13 18187365423958270572 15131766 46 17461734084751737324 15183329 4 18113897126331731264 15849732 13 18334296479072628444 16079462 125 18186513315373779016 16988056 13 13382667560856689824 19489759 90 17385444323759028417 200 152 17846496998616594905 20157964 124 18412826867782438606 21033648 144 17774712186573842544 21033648 29 18336816572308329376 21150785 3 18131627907139551509 21236236 1 18058728134371543559 21315759 40 16558754482066266806 23035841 295 14477242660897489621 23081809 10 16916793950560217418 23402539 116 17821727243594747903 23559900 14 17894914022556399880 23569917 315 17775291555887115878 23569943 247 15767837225181175862 249057 3 18202567294311522654 2838139 119 18334006190332896493 300161 21 17240478096239602355 314173 85 13262677019715537578 335352 9 18272092691696111854 3545911 37 18113620079560864688 4073 2 17168152273394754482 4325135 7 17847061082061678181 4340502 62 17748827406285757274 474229 33 18202848759675249911 5104073 3 17531529767968434513 5283173 99 18040993986709711117 5385378 56 16298944230887302817 542803 24 17060623295645850544 59755656 215 17967816007687350546 59755656 520 17846777425215545599 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.48 17.75 1.68 1.13 2.67 0.31 -0.14 -5.93 1.02 1.09 0.5 -1.49 0.26 1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1004.125 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 19 9 2 13 8 21 5 20 16 11 6 14 12 10 18 7 15 25 3 23 4 24 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 0.28 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 0.04 16 0.23 17 0.33 18 0.11 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.49 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.56 6 0.08 7 0.08 8 0.03 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 15 16 17 rings 6 15 16 19 20 21 22 rings 6 2 3 6 7 9 10 rings 6 6 7 8 11 12 13 rings 23 0 0 0 1 1 0 0 1 1