9568644 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 16 8 7 7 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 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 13 13 14 15 15 16 16 17 9 11 14 17 11 13 12 6 7 18 19 8 20 21 9 22 23 9 10 11 12 14 24 15 16 25 17 26 27 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 3 -1 11 13 14 24 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 1.2769 -3.7437 -0.8172 0.7173 4.8221 4.0186 4.0862 2.6876 2.7403 1.3922 0.51 1.0206 -1.5955 -3.0638 -3.8393 -5.1621 -5.0502 5.8723 4.7996 4.4688 3.983 4.0834 4.556 -1.1957 -3.5318 -6.0819 -5.7662 1.8263 0.3903 0.2045 -3.2464 0.4976 -0.788 1.7026 -0.235 1.1228 -0.7478 0.2745 -2.1235 0.3165 0.2626 0.1031 0.1317 0.3083 0.4341 0.6248 -1.2798 -1.4898 2.5765 1.9596 0.4563 -0.0201 0.0354 0.3917 0.5421 -1.2749 0.7874 0.0404 -0.7358 -0.3601 -0.0708 -0.0121 0.1432 0.2007 0.5137 0.1123 -0.2452 -0.1321 0.952 0.4493 -0.9101 -0.4345 -1.8264 0.5085 -1.1979 -0.7277 0.8841 -1.2682 1.9804 1.0079 -1.7147 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092018400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.0329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18408037421080972377 10693767 8 18059293137409178990 11471102 20 18411699885248412304 11796584 16 14405193845498733588 12236239 1 17561368374314879433 12730499 353 18334299760269633611 13836976 161 18408325497021406014 13862211 1 18340768127278698210 14251717 144 18412824664105415618 14911166 2 18341339959208241252 15375358 24 17967532363793924635 15885798 251 9943535106634269790 17834072 33 17917708032978029525 18186145 218 18342452677158949384 19784866 240 14979417066729431836 200 152 18202565064416549801 20344682 1 17894912927397813724 204376 136 18336830878453625131 20645477 70 18335700498901343098 21054139 6 18270949258799538575 21618674 57 12823302295037150399 22289505 5 18262788563233728557 22713019 99 18272379650707710182 231179 274 17967246498822664592 23402655 69 18341328920746839973 23557571 272 16950846899609261367 23559900 14 16878226377150978610 25 1 18410011039556489178 2871803 45 18340769251932116004 29717793 49 17346599651533673637 3060560 45 18410571790808304510 3071541 37 18335140860789667554 33824 294 18408886217792095322 3759504 43 17968101988105860258 4047638 21 18040436603107310104 4072396 5 18261377932964879482 4990 188 17775291564254392588 633830 44 18201726158123747709 81539 233 18187081737110377738 8272917 22 18269839727155037175 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 337.87 10.7 1.98 0.91 8.45 1.6 -0.08 -2.71 -2.24 -1.91 0.18 0.62 -0.11 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 730.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 8 3 2 6 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 0.02 11 0.17 12 0.54 13 0.47 14 0.05 15 -0.15 16 -0.15 17 -0.01 2 -0.28 24 0.06 25 0.15 26 0.15 27 0.15 3 -0.58 4 -0.56 6 0.18 7 0.18 8 -0.18 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 8 9 10 11 rings 5 2 14 15 16 17 rings 5 5 6 7 8 9 rings 17 0 0 0 1 1 0 0 1 1