3826 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 8 8 8 7 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 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 11 13 14 14 15 15 16 16 17 17 18 18 19 12 27 12 13 7 8 9 6 8 12 20 7 21 22 23 24 10 11 13 11 25 26 14 15 16 17 28 18 29 19 30 19 31 32 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 6 8 12 20 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 -4.5944 -3.0057 1.8162 -0.9658 -3.2588 -2.7181 -1.1799 -2.0966 0.1018 -1.7643 -0.3638 -3.59 1.4276 2.4503 2.0821 3.6908 3.0277 4.6363 4.3046 -4.1348 -3.0226 -3.0847 -0.7724 -0.6933 -2.4293 0.2357 -4.8064 1.0983 3.9729 2.7698 5.6309 5.0409 1.6943 1.7621 -2.3545 -0.7134 -0.2292 -0.301 -0.2786 -0.6898 -1.145 -1.1233 -1.4107 1.1738 -1.2829 -0.1751 1.019 -0.4242 2.0436 0.6006 1.8344 -0.8679 -1.259 0.4916 0.7321 -0.972 -1.2273 -1.7757 2.6152 1.2143 -1.3745 3.0046 0.4383 2.6323 0.6581 -0.9844 0.6129 0.2798 0.305 1.7575 1.6455 -0.4819 -0.4209 -1.7385 -1.6995 -0.0871 0.0913 0.0484 -0.5097 0.5705 -0.5492 0.531 -0.0288 0.1583 2.1998 2.4173 1.7401 2.3353 -2.5838 -2.5226 0.3953 -0.921 1.0112 -0.9845 0.9362 -0.0593 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EF200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.3545 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.907 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17676210186224314374 10498660 4 17346881160563784360 11221954 11 18050857623955105605 11370993 144 17313098627493807672 11552529 35 17024318641578273490 11640471 11 18202565081379991482 11769659 78 8790881882806473991 12236239 1 18202560705103904354 12403814 3 18341896346393663883 12633257 1 16660645193297975616 12670546 177 13038900058244329192 12892183 10 17530969106805092680 13103583 49 12036591739886784541 13583140 156 18334864887608086587 13675066 3 18412263969505554130 14178342 30 16443358567566885571 14289901 80 18334576867064371635 15238133 3 17895483514177945572 15342168 16 18188215423961467044 15653759 3 16226036825887678774 15775835 57 18272370905647893252 16752209 62 17417511627433058143 18186145 218 18272381905528578270 19049666 15 16734647707683882866 193927 3 11025792064165689088 19784866 240 9295293862787115585 19862831 5 17346881143515686208 19868273 293 17561083639531779158 20645476 183 18059568109583421615 20715895 44 17838334082553641433 21033648 29 16951125046224175237 21475661 188 17751068129289336333 21524375 3 18271247239224531254 21713013 43 11600007639141550457 21756936 100 18047483498090187644 21864079 5 18265336282099373924 231179 274 18412549799378610310 23227448 37 18410575132240048191 23557571 272 15983964020652689710 23559900 14 17532390680945939583 27216 239 18260829328001961021 2838139 119 18265038168493426325 351380 180 18259701190385645085 4028521 119 17418095442252797608 4175511 318 17846497066861343933 4409770 3 15245982325642700087 465052 167 12036316939241473625 474 4 18335699477083832666 4921388 177 14692566667416629093 633830 44 18409449215522822654 76465 3 11963690949205115193 77492 1 18130500929196300750 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 368.42 8.4 2.04 1.42 2.86 0.29 0.03 5.32 1.22 0.26 -0.39 -1 -0.33 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 816.464 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 199.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 5 2 3 7 8 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.65 10 -0.15 11 -0.15 12 0.66 13 0.57 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 25 0.15 26 0.15 27 0.5 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 0.05 5 0.24 7 0.26 8 -0.33 9 -0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 1 2 12 anion 5 4 5 6 7 8 rings 5 4 8 9 10 11 rings 6 14 15 16 17 18 19 rings 19 1 0 1 0 0 0 0 1 1