3107122 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 42 43 44 45 46 16 16 8 8 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 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 20 20 20 21 21 21 22 23 24 24 25 25 26 14 17 19 18 20 18 23 26 22 17 19 37 19 22 40 10 11 15 27 12 28 29 14 30 31 13 32 33 14 16 34 35 36 17 18 21 38 39 41 42 43 23 24 25 44 26 45 46 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 9 10 11 15 27 3 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 42 43 44 45 46 -1.8522 0.8773 -0.2082 -2.0562 5.2554 2.5965 0.345 2.6027 -5.8557 -5.7373 -4.6536 -4.4532 -3.2556 -3.3659 -6.0218 -1.889 -1.0226 -1.4275 1.2362 0.3098 1.6454 3.2276 4.6935 5.5786 6.8407 6.5902 -6.7642 -5.7517 -6.6095 -4.6169 -4.7921 -4.3164 -4.5625 -6.2045 -5.1354 -6.8773 0.7787 0.4377 -0.3926 3.2311 1.5371 2.3563 2.0662 5.3771 7.8114 7.2189 2.0162 2.7214 -2.1165 -2.8407 1.3004 -0.6392 0.5772 1.2087 1.109 -0.2928 1.9999 -1.037 -0.1404 1.2363 1.0262 -0.5517 0.5197 -1.917 1.4603 -3.4515 -3.468 0.2131 0.2988 -0.4801 0.0837 1.164 1.5846 -0.1756 -0.905 2.8908 2.3461 -1.8906 -1.4374 2.0215 0.6165 0.3943 -0.2789 -3.7835 -4.1178 1.8567 -3.1113 -2.7987 -4.4771 -1.3445 -0.2551 1.8975 0.0927 1.7137 0.5674 -0.5799 0.2559 -0.9912 0.024 0.418 -0.247 0.3923 0.1419 -0.0085 0.0329 0.0771 -1.768 0.0047 0.0334 -0.0432 0.6631 0.5566 1.269 -0.3657 -0.4298 -1.0771 -0.773 0.0407 0.1455 1.4844 0.1339 -0.4961 1.1745 0.6653 -1.0236 -2.1874 -2.262 -2.0287 -0.3112 -0.4795 1.0692 0.8883 2.2986 0.7748 1.2869 -1.6931 -1.1051 0.5242 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F693200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.4963 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334576824130373349 10411042 1 17761777660692291827 10835480 77 18200308944288336056 10906281 52 17844833488779086152 11578080 2 17387680610477869327 12236239 1 17240481416276007380 12516196 113 17489869336816822448 12788726 201 17917150472897666784 12838862 33 18337936948559921588 13257819 101 16950830415693747039 13402501 40 18272654553999537468 13544592 145 18272086144947731657 14790565 3 18339364045933051505 14931854 50 18341898446337182044 15183329 4 18412825763712086448 15849732 13 17894633668645541461 15927050 60 18409728473775123819 18608769 82 18337678628395618587 20567600 254 18334011679174357199 21267235 1 18339928212301123241 21279426 13 18412269419661291054 21360443 120 18113623361744684138 22122407 14 15647348406791640813 2215653 11 18060699498542721388 23559900 14 18129936909342647841 249057 3 18261116301143764836 3004659 81 18409452467081895900 3178227 256 18337687381485902417 335352 9 18342739641779227685 340366 18 17968666028759565508 4073 2 18263084478586222784 5265222 85 18190753110015663164 5283173 99 18341897372817462472 59755656 215 18272375239602204790 59755656 520 18410288116550233119 6138700 20 18341898459127118550 7226269 152 18343869917571994648 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.33 15.52 3.28 1.11 10.61 2.9 -0.01 -5.86 5.55 -0.16 -1.44 0.01 -0.17 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1060.322 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 47 43 10 40 50 49 29 8 17 3 31 48 27 38 34 39 51 26 52 44 22 23 20 53 42 15 37 9 33 16 46 28 13 18 5 45 12 36 25 4 41 24 30 6 14 21 7 32 11 19 35 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 11 0.18 12 0.18 13 -0.18 14 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.71 23 0.05 24 -0.15 25 -0.15 26 -0.01 3 -0.43 37 0.37 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 13 14 16 17 rings 5 5 23 24 25 26 rings 6 9 10 11 12 13 14 rings 26 1 0 1 0 0 0 0 1 11