18770784 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 17 8 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 11 12 13 13 15 15 15 16 16 17 17 18 19 20 20 21 22 22 22 23 23 23 19 12 22 14 23 8 11 15 8 18 9 18 8 9 10 13 12 24 16 17 14 14 25 26 27 28 19 29 20 30 31 21 21 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 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 4.126 -2.9028 -4.7627 1.3103 0.6743 -1.5523 -0.9443 0.3188 -1.8741 -1.2919 2.5681 -2.5732 -3.149 -3.5025 1.1582 2.7117 3.6601 -0.296 3.9475 4.8958 5.0396 -1.8774 -5.6842 -0.5382 -3.842 0.1179 1.7348 1.4495 1.8651 3.6157 -0.0429 5.7477 6.0088 -2.3328 -1.5762 -1.0334 -6.6301 -5.3255 -5.8777 -0.2373 2.6004 0.6464 0.0521 -2.1944 -2.7578 -0.4552 -0.8973 -1.4532 0.9057 0.2284 1.2808 -1.0495 0.3019 0.7568 -0.0588 0.6902 -3.0575 0.1161 0.8651 0.5781 3.5693 -0.4304 1.6453 -1.8474 0.752 0.2623 1.8113 -0.4106 0.9134 -4.1101 1.2209 0.7184 4.5596 3.4451 3.523 0.0425 -0.9951 -1.0636 3.164 0.1147 0.7813 -1.1245 -0.8343 -0.1048 -0.3886 -0.7724 -0.054 -0.3318 -0.491 0.0604 0.3352 0.3943 -2.4043 0.8664 -1.2258 -0.4925 1.4892 -0.603 0.7545 -0.2494 1.1165 -0.5693 0.5868 -2.752 -3.1951 -2.3277 1.4515 -2.2866 -0.531 -1.1752 1.2262 -0.1516 -1.2944 0.4461 1.3985 1.9828 0.2449 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011E6B6000000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 112.4207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18336842892031268124 1100329 8 13804767506923261642 11595378 159 18187358822772891232 11725454 13 17489581256058558742 12107183 9 17391620091504456640 12236239 1 17822014232887499436 12403259 415 18200883867787061101 12596602 18 17603871125973878960 12633257 1 18343014536322676552 12788726 201 17684101544592154050 12839892 36 18335140899539565859 12892183 10 18187074019307075416 12930653 34 18267308621302273717 13140716 1 18194691590572722601 13533116 47 16950001443470480753 13544653 18 14562809915761965312 13583140 156 17346024671867447118 13965767 371 17609222251271409500 14178342 30 18118412752284248757 15042514 8 18265342874853243055 15295992 7 17418087754725639474 15375462 189 17603857940872438964 15403338 16 17095515180509395529 17349148 13 18259984894566420871 1813 80 16588309337499104166 19862831 5 12103846765448601692 20510252 161 18270691878446738305 20600515 1 18199200648950935621 20645477 70 14851598891297414320 20715895 44 17679295270651823725 21033648 29 18131061606895875064 21065198 48 17676487216189682520 212916 134 18272364282761123050 21427221 339 17968930873880822944 21591340 35 16761695487469295896 22149856 69 18124345799539221843 23402539 116 18343020038566017071 23557571 272 17845385503645461047 23559900 14 17977389326523244599 2838139 119 16487249954739591288 350125 39 18195543488371624391 4072396 5 18260268538754680235 427121 178 18201447951680563086 474 4 14476964514773549980 484985 159 15071401023412292224 5104073 3 18194418705905196659 5265222 85 18199481021080972190 5352402 22 15357691985849452714 57724786 102 16773506781182768504 58807428 26 18408323284982055235 633830 44 15339112446884708336 7097593 13 18114167611135717906 7808743 9 18269836574849677336 9862522 239 18262787489248778861 9981440 41 18336827481640740811 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 448.52 10.17 2.7 1.83 1.1 0.37 0.84 2.32 5.61 -2.73 -0.57 2.66 -0.07 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 968.257 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 249.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 46 25 2 29 45 16 40 13 33 39 12 49 23 36 14 8 50 37 4 41 28 44 47 42 24 30 1 26 51 6 11 32 22 38 48 15 9 27 35 43 7 19 34 5 17 18 31 20 10 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.15 11 0.1 12 0.08 13 -0.15 14 0.08 15 0.37 16 -0.15 17 -0.15 18 0.47 19 0.18 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.28 24 0.15 25 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.62 6 -0.62 8 0.41 9 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 3 4 5 8 cation 3 5 6 18 cation 6 11 16 17 19 20 21 rings 6 5 6 7 8 9 18 rings 6 7 9 10 12 13 14 rings 23 0 0 0 0 0 0 0 1 1