44202245 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 16 8 8 8 8 8 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 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 13 14 15 15 16 16 18 19 19 20 20 21 21 22 23 23 23 24 24 24 8 10 12 16 13 16 17 24 18 23 17 8 9 11 14 10 17 15 12 25 13 14 26 18 19 27 28 20 21 29 22 30 22 31 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 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 0.1073 -4.9345 -5.089 -0.4355 2.6357 1.6008 -1.3254 -1.4399 0.048 0.9172 -2.5038 -3.7156 -3.8026 -2.6884 2.3585 -5.8007 0.4995 3.1709 2.9341 4.559 4.3223 5.1347 3.5508 -0.1033 -2.4917 -2.7674 -6.3619 -6.5096 2.3163 5.2558 4.7706 6.2156 2.9536 4.1626 4.1548 -0.9446 0.7843 0.0611 1.9561 -0.7586 1.5861 -2.8201 0.9907 -2.1773 -0.1181 1.2494 -0.538 0.4814 -0.8616 -0.1969 1.1366 1.9079 0.4625 0.3784 -1.8835 0.7163 0.1841 0.6917 0.1594 0.4133 1.236 -4.1957 -1.9131 2.9638 0.5475 0.1527 -0.018 0.878 -0.0579 0.3937 1.4362 0.3543 2.1315 -4.8065 -4.4645 -4.3794 0.6701 -0.3799 0.1415 0.1906 -1.8069 -0.6691 0.0748 0.3767 0.0968 0.4032 -0.1954 -0.1476 0.149 0.42 0.522 -0.1946 -0.171 -0.5829 1.7617 -0.4483 1.8963 0.7914 -2.8722 -0.0262 -0.4584 0.6539 -1.1208 0.6104 2.6337 -1.258 2.8614 0.8976 -3.7681 -3.092 -2.6895 0.3117 0.554 -1.0919 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2790500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.6335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.816 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18334007268601620527 10411042 1 17403450166425677078 10906281 52 18261686891559045545 11140007 195 13262398860411128422 11578080 2 17462837680138413789 11640471 11 17605572135229274060 11963148 33 18337943602092913587 12236239 1 18040712580663135976 12741549 16 13984929728839526894 12788726 201 17683254920670324146 12839892 36 18266440058255024971 13052359 8 18337951315341883243 13140716 1 18198052793434708265 13726171 33 17903389174153370845 14115302 16 18335421318069865784 14787075 74 17631435934016634193 14790565 3 18411984688888717705 14863182 85 18411421670104478014 15196674 1 18342454786399173027 15849732 13 18040712555246435008 1601671 61 18411417297833227345 16752209 62 18266177425437205810 17349148 13 18334010579630970257 17909252 39 17345208709200341542 1813 80 17386841709065765514 18681886 176 18335420192714984032 20028762 73 17914892269826352367 20567600 347 18341331110821731087 20600515 1 18271236235724346304 20691752 17 17897181125454579178 20715895 44 17607509242795157893 21033648 144 17459185346939228700 21033650 10 18126872450504103024 21267235 1 18343021138451904897 21421861 104 17974284327139935411 21781051 124 18190200008006052899 22149856 69 18266763320107710313 22956985 138 17973716978729578979 23366157 5 17972605381395549867 23402539 116 18201145637506493700 23559900 14 18193558865757508119 23569917 315 18410009935835433467 23598288 3 17898303950434532362 239999 70 17418373601710200784 3052486 1 18338797947837498678 34797466 226 16558746836955856121 34934 24 18131059404041420645 350125 39 18268427924112761514 465052 167 17821730532948820841 469060 322 18341909471772121137 474 4 18041286495293277047 474229 33 18411131450769447235 4990 188 17418380181299288037 5104073 3 18269839710312707499 57527295 17 16843072752848822940 59755656 215 18342739568453599246 633830 44 17988917890418587997 6669772 16 17346876737517973574 9981440 41 18408323268223926427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.41 10.52 2.73 1.49 5.67 3.77 -0.79 -4.26 -0.11 0.88 -0.12 -2.82 -0.62 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1037.469 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 7 2 10 9 5 12 3 4 6 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 -0.01 11 -0.15 12 0.08 13 0.08 14 -0.15 15 0.05 16 0.56 17 0.81 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.15 26 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.43 5 -0.36 6 -0.57 8 0.04 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 10 rings 5 2 3 12 13 16 rings 6 15 18 19 20 21 22 rings 6 7 8 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 1