8256828 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 16 8 8 7 7 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 26 22 26 10 11 8 10 27 6 9 7 10 11 12 9 14 15 13 16 28 19 20 17 29 18 30 21 22 18 31 32 23 33 24 34 26 35 36 25 37 25 38 39 40 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 7 6 11 12 16 28 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 40 4.6024 0.162 -1.8194 0.588 0.3218 0.1783 -0.123 0.7425 0.6072 0.3075 -1.5423 0.9495 -2.6191 1.0263 0.7613 2.3047 1.1777 1.0454 -3.1649 -3.0467 3.0602 3.0093 -4.1783 -4.0602 -4.6259 4.3356 0.6867 0.8014 1.1307 0.6609 1.3985 1.1634 -2.8216 -2.6099 2.7032 2.681 -4.6186 -4.4083 -5.4148 5.1233 1.1803 0.8435 3.3354 -1.3425 -0.5248 0.3453 1.754 -2.2813 -1.8591 -0.019 2.1764 2.5465 1.1712 -3.6133 -2.7979 2.1066 -4.539 -4.1322 0.9688 0.4646 2.1167 1.6258 0.0224 -0.4817 -0.7028 1.6361 -1.6513 3.5938 -3.9377 -2.4954 -5.5772 -4.854 1.531 0.6318 2.4562 1.5085 -0.1498 -1.0468 -1.44 1.5309 -0.9332 2.3897 -0.6978 1.7902 -0.8812 0.0703 -0.2457 0.766 -0.5575 1.535 -0.4067 -0.4128 -0.2457 1.0741 -1.5826 -0.3032 0.0435 -1.2836 1.0069 -1.3528 0.8955 -1.3756 1.1585 -1.2013 0.0544 0.6956 2.7529 -0.6649 2.1058 -2.6221 0.2737 -2.0867 1.8704 -2.333 1.8599 -2.3997 2.1363 -2.0609 0.1723 1.4282 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007DFD3C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.8782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 18059590100248240921 11488393 25 18337113350016080434 11578080 2 16807565054999638229 121448 382 18128244795549221101 12553582 1 17473266474987615319 12592029 89 18408606963429242088 12788726 201 17399796498049740858 12839892 36 18337659875956045896 13681431 1 18049997796997319854 13911987 19 18116152345277150621 14863182 85 18262535795970924399 14866123 147 18266729376401355770 15209289 33 18058453265006833501 1813 80 17765438647443080043 19591789 44 18265612280623263687 20028762 73 18054799652482368567 20197701 30 18339916125466521816 20567600 347 18408046229404846599 20602899 9 18270417099577061576 20775438 99 17612550525162001453 20905425 154 18116709617294205756 21344244 181 18128548243394638926 22956985 138 18115304454224209234 23419403 2 17035060586845996760 23559900 14 17978210687309906011 3383291 50 18410855448341155578 404807 78 17247490979831150631 4280585 95 17542209178227484474 59755656 215 18334014956529972165 6287921 2 18270398261396872643 6669772 16 18412545436124796286 81228 2 17618770801172766840 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.22 6.99 5.01 1.66 2.1 6.77 0.4 -4.71 -0.7 -2.62 -0.81 -0.03 0.36 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1141.582 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 24 16 28 15 25 9 3 29 34 10 31 17 12 21 18 30 6 4 27 14 26 13 22 2 33 8 32 11 7 20 19 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.08 10 0.63 11 0.47 12 -0.1 13 0.09 14 -0.15 15 -0.15 16 -0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 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 -0.55 40 0.15 5 -0.63 6 0.44 7 0.03 8 0.12 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 16 21 22 26 rings 6 13 19 20 23 24 25 rings 6 4 5 6 8 9 10 rings 6 8 9 14 15 17 18 rings 26 0 0 0 1 1 0 0 1 2