3041659 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 17 8 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 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 22 6 36 5 9 10 6 7 8 24 6 11 25 26 9 27 28 10 29 30 31 32 33 34 12 13 35 14 15 16 17 18 37 19 38 20 39 21 40 22 41 22 42 23 43 23 44 45 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 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 5 3 11 6 25 2 1 6 2 5 4 26 2 1 11 5 12 13 35 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 33 34 35 36 37 38 39 40 41 42 43 44 45 -5.526 3.0734 0.8807 3.3831 1.0772 2.5197 2.8312 3.1972 1.3335 1.7211 0.0398 -1.3738 0.1351 -2.104 -1.8767 -0.2506 0.6035 -3.3976 -3.1702 -0.1636 0.6906 -3.9307 0.3072 4.4409 0.901 2.5577 2.9775 3.372 3.8232 3.5194 1.1318 0.7704 1.3498 1.6249 0.2506 2.9451 -1.7188 -1.3232 -0.62 0.8605 -3.9769 -3.5757 -0.4636 1.0447 0.372 -1.7578 0.7026 -2.0087 -1.402 -0.5417 -0.1331 -2.1893 -2.274 -2.4582 -2.6897 0.2608 -0.251 1.7712 0.2915 -1.2409 2.5924 2.2669 -0.1773 -1.7099 3.9745 3.6488 -1.1779 4.5027 -1.1522 -0.35 0.4267 -1.6221 -3.137 -3.1714 -1.7425 -3.5313 -1.9826 -2.4643 -3.7776 0.1023 0.2801 1.0515 -1.6451 2.1907 1.6522 0.2421 -2.4845 4.6393 4.061 5.5788 -0.5089 -0.9435 -0.1531 0.208 -0.3136 0.068 1.4046 -1.0473 1.1841 -1.1679 0.4775 0.2275 0.294 -0.8087 1.0452 1.3321 -0.9044 -1.0377 0.8161 1.1639 -1.0723 -0.2253 -0.0381 0.3405 -1.3802 1.0099 2.3315 1.5136 -0.9705 -1.949 1.2946 1.9906 -2.1753 -1.06 1.5464 -1.8084 -1.4779 1.8834 2.2708 -1.7574 -1.8564 1.4619 1.9686 -2.0128 -0.1701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E697B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 80.3905 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17183091548150640641 10930396 42 17976790359655036168 1100329 8 17979355584147476544 11101153 10 18337967705917591414 116883 192 18124597479024604367 12160290 23 17760376491407753233 12553582 1 18338248076096222139 12730499 353 17905052800567075667 12788726 201 18049158865409454993 13004483 165 18267011765752322403 13134695 92 18337661001379954095 13140716 1 18338229345606460448 13149001 5 17619660276379058884 13533116 47 18195813088797944179 13681431 1 18411703213821640945 13878862 14 18337942490333680589 13911987 19 18117862068989273990 13955234 65 18122343742887615499 14178342 30 17832696877679034458 14223421 5 18198334066558414266 14955137 171 18198912594084099758 15230672 131 17398671694036071948 15842332 3 17463986657195272242 16752209 62 17616808834452887617 16945 1 18042411398667480282 17492 54 18117011072711751580 1813 80 18059308594816583103 18785283 64 18046628077727019705 19591789 44 17402058184619392822 20369508 70 18335129938840970491 20600515 1 17465616218672796105 20645477 70 18266175226909751039 21285901 2 17698994094861694341 21304303 282 16965155775975973164 21524375 3 17546166766940608513 22149856 69 17682973438248527915 2255824 54 18125438854828610373 23419403 2 17686569716425960916 23526113 38 18186518834633484739 23557571 272 18125140655091168930 23558518 356 17903645085827393402 23559900 14 18116423933639564935 238 59 18121769801749146655 283562 15 18337112246710372306 314173 41 18409731776873453955 3298306 158 17975137852958314340 350125 39 17401493044306529640 3729539 64 17903666273180926012 458136 41 17760946425399867473 495365 180 17980191204489545297 6438718 38 17697307422101371509 6442390 28 17185885432981797881 6443956 14 18411981381884523701 70251023 43 18269283369713203682 7164475 11 18120933897881246186 7364860 26 18267582601397256001 7471813 234 18130782408631242605 81228 2 18122627145613675345 84936 182 17982738772857535401 9981440 41 14132196245567881438 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 464.35 6.39 5.17 1.32 8.02 6.73 -0.11 -6.96 1.27 -2.59 -0.37 -0.28 -0.03 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1008.22 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 253.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.27 11 0.29 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.18 23 -0.15 3 -0.81 36 0.4 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.27 6 0.28 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 2 donor 1 3 cation 6 12 14 15 18 19 22 rings 6 13 16 17 20 21 23 rings 8 3 4 5 6 7 8 9 10 rings 23 3 2 1 0 0 0 0 1 1