70104229 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 8 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 11 11 13 13 14 15 15 16 16 17 17 18 12 6 12 19 7 9 10 17 6 7 8 11 10 13 20 12 21 22 15 14 23 14 24 25 16 26 18 27 18 28 29 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 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 -2.7124 -2.5296 -0.0798 1.9267 -0.7085 -1.9625 0.247 -0.2779 -1.458 1.6836 -2.7141 -2.2625 -1.0592 -2.2682 2.6717 3.9946 3.2245 4.2848 -3.2601 0.6729 -1.8711 -1.5203 -3.6738 -0.7148 -2.8704 2.4469 4.7982 3.3972 5.3086 2.9961 0.7147 1.7724 -0.6914 -0.593 -0.4921 0.5553 -1.8361 2.0736 0.307 -1.6571 1.9844 -2.9772 -2.8911 1.0762 0.8029 -0.9278 -0.2167 0.6347 -1.9385 1.4271 3.0997 -1.6094 -3.9354 -3.7815 1.8663 1.3819 -1.7331 -0.4476 0.8125 0.7369 -0.6768 0.7917 -0.3474 0.2774 -0.4026 -0.8397 -0.997 -0.0866 0.4932 0.2725 -0.6614 0.0203 -0.6799 -0.3504 1.0878 0.5494 1.4398 -1.3572 -1.7795 -1.3757 1.0036 -1.0393 0.1749 -1.3883 -0.7955 1.7942 0.8204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042DB4A500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.7768 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18409450306286630138 11357001 24 18410293652894796627 11578080 2 17912063243281641321 12035758 1 17763749788945578066 12173636 292 18342452608508258748 12251169 10 18335143050880058280 12553582 1 18122061180788865070 13004483 165 18266445693405013139 13140716 1 18123474036097829627 13538477 17 18335134323717236540 14081887 123 18125988597800126240 14178342 30 18336808850320524090 14787075 74 17542786864429846372 15042514 8 18338524139715053915 15295992 7 17632283545907263632 15309172 13 18265612074391103764 15375462 189 17972039403194636282 15669948 3 18410011069932347190 15906896 17 18272359863276432727 16110190 28 17975115558474743050 16752209 62 18339909485362965623 16945 1 18343024436153546343 19422 9 18260550047938141994 20261772 1 18337123327113767635 20291156 8 18048598410674218578 20510252 161 18201726153913118129 20871998 184 18411984675881814311 21524375 3 18197768904396219997 21634736 98 18045789141828343764 21731228 192 18194403294839929409 22112679 90 17909566273664772711 22445834 79 18186798071947960762 23388829 49 18118407486295283964 23402539 116 18272363218226412295 23419403 2 16985155150125639795 23557571 272 18201444718350839532 23598291 2 18114191860489247508 23598294 1 18410012143642581168 257057 1 17908416206129929751 2748010 2 18049464551538845295 3091708 16 9057008798206221553 34934 24 17836647792002463381 352729 6 18411707560539684141 427121 178 16912051722834640531 5104073 3 18337377285258367280 5706482 22 18340197484537176723 58807428 26 18121221974317182067 6992083 37 18187647981330024108 7097593 13 18116140096325574154 81228 2 18338502149028362951 84936 182 17410492083197885489 90316 7 18268998759510035323 90525 40 18409164394270826358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 349.62 6.08 3.22 0.98 6.5 0.08 0.01 -0.17 1.38 -3.77 -0.2 0.09 0.04 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 771.603 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 3 4 1 5 6 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.4 11 -0.15 12 0.57 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 -0.15 19 0.37 2 -0.55 20 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.7 4 -0.62 5 0.09 6 0.12 7 0.28 8 -0.15 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 4 10 15 16 17 18 rings 6 5 6 8 11 13 14 rings 7 2 3 5 6 7 9 12 rings 18 0 0 0 0 0 0 0 1 10