653603 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 46 47 48 49 50 51 52 53 8 8 8 7 7 7 7 7 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 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 15 17 17 17 18 18 18 19 19 21 21 22 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 28 16 20 27 28 9 10 12 15 16 21 10 15 20 22 40 12 45 17 18 29 11 14 16 13 14 20 30 19 31 32 33 34 35 36 23 26 24 37 25 38 39 24 41 42 27 43 44 46 47 48 49 50 51 52 53 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 2.0987 -2.8854 -6.8475 0.2074 3.4998 2.5832 -3.2622 -2.1473 0.3873 1.3279 1.1306 -1.0763 -1.2663 -0.1839 3.5932 2.2765 -0.4774 0.0254 4.9509 -2.5407 4.6202 -4.5511 5.9865 5.8239 -5.7054 5.0805 -5.7331 -6.9154 1.4273 -0.2737 -0.2032 -1.5485 -0.3203 0.5369 0.346 -1.0449 4.4897 -4.6286 -4.5866 -2.8818 6.9821 6.6895 -5.6464 -6.6555 -2.9787 6.1085 4.4404 4.7901 -5.8252 -4.8142 -6.0217 -7.0268 -7.79 -3.0032 -1.6823 0.6663 1.34 -1.156 1.0173 -1.5739 1.5179 2.7992 0.4883 -0.8549 0.8102 -0.6756 -1.426 0.236 -1.7851 3.4093 3.3594 0.8389 -1.3584 -1.9401 -2.2276 0.0189 -1.4067 -1.2461 2.3302 -0.189 1.6932 3.0752 -2.509 4.4611 3.3998 2.8982 2.8094 4.4057 3.354 -3.0167 -2.7616 -2.9688 -1.2586 0.4066 -2.0299 -0.7459 -1.7941 0.9425 2.6526 2.7794 2.7302 -0.6683 0.4081 2.3235 1.2628 2.314 0.0381 -2.0723 0.9709 -0.4543 0.2722 0.0302 0.2256 -0.9458 -0.4512 -0.2074 -0.212 -0.7039 -0.6995 -0.4599 0.254 0.0425 0.6439 -1.8207 0.5102 -0.9359 0.5187 0.2453 0.7411 0.7471 0.0906 0.4941 1.1878 1.9509 -0.2446 -0.4472 0.7863 0.4287 1.6004 -2.6185 -1.8868 -2.0398 0.5213 1.1983 -0.5605 1.1137 0.9302 0.9381 -0.8846 0.0888 -1.0994 0.6912 1.2605 -0.4829 2.1694 1.1701 1.9088 2.9508 1.7389 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009F92300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.2722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18189629258370526858 10688039 33 18040710368332920716 10906281 52 18189350106907644070 1100329 8 18049719921493470630 11089746 13 17418087745998483227 11297750 10 17480324283118506143 12107183 9 18410299099567196019 12236239 1 18060137686434100855 12422481 6 18412829075253054477 13140716 1 18412252931181432732 13257819 101 14404911254363100321 13782708 43 16588018061021999603 14251764 18 18413109485690019803 14790565 3 17687193392489931725 14849402 71 18120942960542068977 14955137 171 18338518663161778844 15042514 8 18263923245984616509 15131766 46 15121504892918654426 15196674 1 18337379488328695414 15238133 3 18262533554024330583 16110190 28 18412265043147255135 17492 89 18263632971411629354 17980427 23 18060423513145956405 18785283 64 17680712832379527605 20642791 178 18045508774441771861 20739085 24 18336553792949107596 20775438 99 11605393185002485699 21267235 1 18408882932970399182 21304253 13 18343864437278263977 21421861 104 18261667069831631898 21641784 216 18114187423930761396 21792934 111 18338498803502320024 23522609 53 18191608499533500645 23845131 108 17474389076191432145 24771293 8 18127401474916827336 2838139 119 12391522983329500355 350125 39 18411130330495171744 5028188 123 17917435388960358718 5104073 3 18338220580321975826 6009941 240 17385721336634178453 6328613 192 18201720682462354233 9709674 26 18125427623895605950 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.71 15.03 3.55 1.28 11.83 2.12 0.15 -2.19 -9.13 -0.24 0.48 1.66 0.51 -1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1131.172 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 29 23 17 27 6 16 36 14 4 8 31 22 9 3 35 33 12 28 15 24 13 2 34 5 11 25 32 21 10 7 30 26 19 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.27 11 0.01 12 0.49 13 0.03 14 -0.15 15 0.5 16 0.62 19 -0.12 2 -0.57 20 0.62 21 -0.04 22 0.3 23 -0.15 24 -0.15 26 0.14 27 0.28 28 0.28 3 -0.56 30 0.15 37 0.15 4 -0.52 40 0.37 41 0.15 42 0.15 45 0.4 5 -0.23 6 -0.62 7 -0.73 8 -0.85 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 1 8 donor 3 4 8 12 cation 3 9 17 18 hydrophobe 6 4 10 11 12 13 14 rings 6 5 15 19 21 23 24 rings 6 5 6 10 11 15 16 rings 28 0 0 0 0 0 0 0 1 2