2797118 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 9 9 9 9 9 9 8 7 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 2 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 25 26 26 26 12 12 13 30 10 11 12 27 14 28 29 15 16 17 18 31 32 33 22 34 23 35 19 36 20 37 21 26 21 25 38 24 39 24 40 41 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 9 10 11 12 27 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 4.148 2.4198 2.2034 5.6351 4.292 4.4851 -1.605 -0.384 -2.7911 -3.0534 -3.9796 -1.5353 0.9512 -4.2359 -4.2359 -4.7698 1.9731 1.208 3.2893 2.5243 3.5649 -5.3266 -5.8604 -6.1387 2.8191 4.4023 -2.6135 -2.1606 -3.1668 -0.4952 -4.2925 -5.1924 -4.1208 -3.6075 -4.5725 1.7595 0.4526 4.5903 -5.5428 -6.4893 -6.9868 -3.0553 -3.2753 -3.5125 1.3471 2.6314 2.8761 -1.0015 0.9732 1.1011 1.6517 0.3382 0.2163 0.5108 2.6105 0.4016 -0.3977 1.4219 -0.8434 0.9661 -1.2992 -0.3944 -0.2988 -1.0982 -1.0488 -2.7541 1.9332 1.9654 2.2058 0.856 1.9797 3.0675 2.1149 3.4179 0.9806 -0.4866 2.4826 -1.5972 -0.7497 -0.2613 -1.6877 -1.5956 0.1839 1.4757 -0.6751 -0.4898 -1.6082 0.5439 0.4881 0.1449 0.3654 1.7825 -0.1957 0.3485 0.0696 1.8403 -1.5513 0.6653 -0.14 0.2068 -0.2145 0.1323 -0.0784 -2.0666 0.1499 -1.216 0.2781 -0.4395 -0.2907 2.1031 2.5271 0.0437 2.834 1.6571 1.1098 -2.2214 1.7271 -0.2462 0.3728 -0.1363 -3.1303 0.8107 -1.6174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AAE3E00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.7401 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18335702779792675772 10366900 7 18200876287517898281 10595046 47 18342739620114435001 10693767 8 18200882773567842734 10912923 1 18202286875131869249 11135609 187 18409444830287684865 11315621 136 18271813375943804222 11719270 70 18335691767907953250 12107183 9 17766007095028214633 12236239 1 18130791156994555317 12616971 3 18268435637842247001 12730499 353 18335422412806569282 12788726 201 17775567542226819595 13009979 54 17773038549049469330 13167823 11 18201158759006031787 13533116 47 18413668011357459115 13540713 5 18199756860090003177 13631057 29 18196372748305256671 13911987 19 18044390536778178348 15250474 111 18201151075436627223 15537594 2 18059852917892435127 15961568 22 16950281844885021612 16991971 28 18265332803767311850 17138139 8 17842537802900004255 17349148 13 18272650108924852171 17492 89 18200315399344483615 17818456 19 17413315671891350401 17844677 252 18334858260663128101 18335252 98 18187929543139964931 19377110 9 18202281398927124425 200 152 18343300392814745297 20645477 70 18333729096233182026 21033648 29 16805327652512336325 21049683 118 17907551960421879264 21054139 6 18342453798408963142 21065198 48 18271529710818173585 21285901 2 17604136073847863333 23559900 14 18337103471675448786 23569917 315 18410298051574998842 23598288 3 17846214394332874253 24771293 8 18341890729072430250 25147074 1 18201160949487020777 268830 7 18336551499922056793 312423 11 18271528598326418905 314194 84 18343580768100473635 351380 3 17632576089362653997 4098825 35 18262509309498648765 504579 68 18272091565512925125 5104073 3 18341335487730516585 59755656 215 18186518809206338310 6025842 7 18409163320602875054 633830 44 18115878399599148913 67856867 119 18341889654312358192 7495541 125 12103569701398269596 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 480.58 14.32 3.33 1.43 6.64 1.51 -0.16 -0.9 -3.68 -4.89 0.85 1.85 -0.4 -2.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1029.516 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 267.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 16 15 8 12 3 14 6 7 13 10 4 5 9 1 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.34 11 -0.14 12 0.57 13 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 1.16 26 1.16 3 -0.34 30 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 5 -0.34 6 -0.34 7 -0.57 8 -0.55 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 14 hydrophobe 1 7 acceptor 1 8 donor 6 11 15 16 22 23 24 rings 6 13 17 18 19 20 21 rings 26 1 0 1 0 0 0 0 1 2