2136917 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 54 9 8 8 7 7 7 6 6 6 6 6 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 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 11 11 11 12 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 29 29 31 31 31 32 32 32 30 17 31 18 32 7 11 12 6 10 13 8 14 10 15 10 12 13 16 33 34 35 19 17 36 18 37 20 21 18 24 25 22 38 23 39 26 27 26 40 28 41 29 42 43 44 45 46 30 47 30 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 54 -7.555 5.2588 4.5526 0.5565 -0.6713 -2.1152 1.5974 1.2737 -1.1564 -0.1383 0.9188 -0.7682 -2.3867 2.9612 2.2534 1.1162 3.9466 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0.1621 0.3591 -1.379 -0.5273 -0.0984 -0.386 1.0296 0.3448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00209B5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 142.56 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.09 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18124582335038971614 10906281 52 17968114013935304249 11014199 57 17763744286986509080 11135926 11 18410003343634400077 11181472 205 18268993091135204817 11297010 23 18192131721187439453 11421498 54 17988648454330089521 11445158 3 17605557863169306405 11488393 25 18266190434692679322 11963148 33 18260823822081566547 12156800 1 17753642287768070871 12788726 201 17761760068363062794 1361 2 18408887373074903336 13692114 37 18267573792446024531 14028597 1 17703520908576374761 14040221 310 17338155652016164988 14659021 117 17476347783040812680 14790565 3 18337954609470866897 14863182 85 18335425646795526655 15274700 242 18046042008033138210 15927050 60 18341613784374048654 16728300 4 17534595172496135298 17909252 39 18124036732505905218 18681886 176 18336823182252578488 1979834 28 18269261400939186907 20028762 73 18411136952522209532 20642791 13 17691953174674522016 20771845 140 18201430385565003163 21197605 99 18261679280755781979 21344244 181 18130522885148213854 21344244 246 18268719307901446598 21521721 280 18339650060901821081 23559900 14 18048305657635459177 23929065 36 17405409483788668640 255183 313 18267280188671320816 38695281 34 18412545426806880531 4017518 198 18342468067050391782 4280585 95 17471281864873461386 4461854 278 18122644996347986875 46194498 28 18194117409195880971 5104073 3 10375285874390685045 5265222 85 18264499545355880924 59755656 215 18260552190567582115 6669772 16 18341619230766554774 6700243 42 16619849700273268006 9658208 31 18128249193838741544 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.59 12.55 6.56 1.17 16.58 7.73 -0.12 -8.89 1.08 -7.62 -2.51 -0.32 1.01 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1388.509 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 13 7 21 12 22 30 27 11 10 29 9 20 28 23 18 14 15 16 19 25 4 2 6 26 24 3 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 0.35 11 0.51 12 -0.05 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 0.08 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.28 32 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 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 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 22 23 26 rings 6 19 24 25 28 29 30 rings 6 4 7 8 9 10 12 rings 6 7 8 14 15 17 18 rings 32 0 0 0 0 0 0 0 1 1