7309015 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 8 8 8 8 8 8 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 1 1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 16 16 16 18 18 18 19 19 20 21 21 22 23 23 24 25 26 26 26 27 27 27 8 17 12 39 15 22 26 24 27 17 8 10 11 9 12 15 14 16 13 28 13 29 17 30 19 31 32 33 20 21 23 20 34 35 22 36 24 25 37 25 38 40 41 42 43 44 45 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 19 15 34 20 18 35 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 41 42 43 44 45 1.3207 2.3188 -0.3972 -2.9077 -5.2608 0.8358 3.6097 2.278 1.8228 4.0009 4.4997 2.722 4.0583 3.0691 0.423 5.4253 1.6605 -2.2969 0.0068 -1.2432 -2.1002 -3.0979 -3.4638 -4.2785 -4.4613 -2.2929 -6.2512 5.5498 4.7732 3.3228 6.0982 5.7313 5.5705 0.7548 -1.5288 -1.2006 -3.6174 -5.3782 3.0824 -1.2848 -2.8975 -2.2184 -5.7928 -6.9574 -6.7975 0.9696 -3.5078 -1.5311 2.0574 0.7261 3.1079 0.4054 0.0359 -1.2632 1.7957 -0.5818 -2.2286 -1.8885 2.662 -1.6124 2.2241 2.2877 -1.2072 -2.1021 -1.9001 0.1082 0.7644 -1.8848 0.0958 -1.2287 2.273 1.423 -0.3599 -2.6313 3.6972 1.6527 2.0828 3.2838 -2.5728 -2.2658 0.651 -2.9169 -1.7559 -4.031 1.8463 1.8361 3.3512 2.2164 1.8774 0.7305 -0.465 0.8935 0.9219 0.4538 1.0963 -1.1144 0.1747 -0.0201 0.2119 -0.0941 0.6192 0.6526 0.8561 -0.5164 -0.0021 0.1061 -0.7264 -1.0386 -1.3586 -1.8006 -0.6512 0.0699 -0.7247 0.3938 -0.0034 1.7226 0.3431 0.7907 1.2009 -0.7247 -0.5423 1.1482 -0.132 -1.9865 -2.783 -0.9229 -1.0282 0.246 1.1918 1.7366 2.5236 1.8884 -0.2557 1.0433 -0.3053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006F86D700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.8226 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 10708813 3 18411984658902697340 10759866 29 18413671305259855986 10906281 52 18118404180320803596 11045977 3 17894639140950867051 12107183 9 17907016179671624353 12236239 1 18343300391981159087 12467345 10 18411138026353840817 12633257 1 17967523588601252507 12788726 201 17561093475292146601 12978246 48 18342740676470850105 13583140 156 17968931969140116551 14117953 113 18198062474291370301 14294032 229 17274827995813850167 14341114 176 18337959995718331523 14341114 328 18342179977169462321 14394314 77 18341898532190088145 14787075 74 17829886886873081911 14790565 3 18044661043183881436 14849402 71 18334012835427849440 15042514 8 17327163357463157898 15475509 8 18342467998425821310 17492 89 18411982451226710343 17818456 19 18060420175281108130 20511986 3 18271231798616752585 20715895 44 18053100628245448321 20739085 24 18186799184719069356 21033648 29 16805594855297034895 21033650 10 15554181293607266371 21421861 104 18115009845906556458 23227448 37 18409731772831174735 23559900 14 17914916257160340751 23598288 3 18059285591225226447 25147074 1 18272641381799175143 38570 142 18263663890906872268 392239 28 18045232780439690059 4409770 3 16819956400942578206 474 4 18189892187736273934 5081480 168 17413354275004607438 5104073 3 18334289902813462915 6287921 2 17844542002143509391 7064713 232 18059574642228548873 7097593 13 18409725127989649943 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.43 11.29 3.66 1.23 6.18 0.31 0.08 4.58 -2.64 -2.21 0.05 0.41 -0.15 -2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1136.207 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 4 51 53 10 9 45 20 8 43 30 40 24 48 44 18 2 36 11 15 28 35 3 19 21 37 6 25 49 26 42 29 12 27 41 46 31 55 5 22 52 54 33 23 7 14 50 39 38 34 32 47 16 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.23 10 -0.17 11 -0.15 12 0.08 13 -0.15 14 -0.14 15 0.47 16 0.14 17 0.71 18 0.03 19 -0.14 2 -0.53 20 -0.18 21 -0.15 22 0.08 23 -0.15 24 0.08 25 -0.15 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.36 5 -0.36 6 -0.57 7 0.03 8 0.08 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 1 7 8 10 14 17 rings 6 18 21 22 23 24 25 rings 6 7 8 9 11 12 13 rings 27 0 0 0 1 1 0 0 1 5