44565045 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 55 56 9 8 7 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 31 30 19 49 10 11 13 16 21 48 23 31 29 31 8 9 12 32 10 33 34 11 35 36 37 38 39 40 14 15 19 41 42 16 43 18 44 17 18 20 45 46 47 21 23 22 24 25 26 27 50 28 51 29 52 30 53 30 54 55 56 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 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 55 56 6.5568 -9.7272 -6.362 0.7756 3.8457 5.1956 -3.7939 -4.3331 -4.3898 -5.8631 -5.9177 -2.2781 -7.8216 -1.5656 -1.6175 -0.1686 0.52 -0.2196 -8.3092 1.9089 2.0343 3.207 3.0328 4.1499 3.3956 3.2329 5.2813 4.527 4.3414 5.47 4.8925 -4.1595 -3.9937 -3.9447 -4.0058 -4.0907 -6.2696 -6.1859 -6.2686 -6.3209 -8.1692 -8.3055 -2.0614 -2.1779 0.2776 -8.0458 -7.9027 0.5631 -10.0117 4.0181 2.6737 2.577 6.015 4.6749 4.5812 5.562 -3.8649 -1.7785 -0.4499 -1.1414 1.471 3.2979 0.9555 0.3666 0.1963 0.3131 0.1486 0.9867 -0.5394 -0.2142 2.2097 -0.1407 1.0703 2.2679 -1.7199 0.761 -0.6062 -1.4522 1.653 -1.3016 -2.4182 2.6223 -2.1166 -3.2332 3.4239 -3.0824 2.3157 1.9909 0.9717 -0.6468 -0.831 0.6808 1.3331 -0.1652 -0.4371 1.1635 -0.7053 0.3922 -1.1761 3.1402 3.2305 -1.6276 -2.6619 -2.1271 -2.5459 -0.5599 -2.5479 2.758 -2.0006 -3.9846 4.2128 2.1914 0.1727 -0.4629 0.2425 0.1248 -1.1794 -0.375 0.0889 1.4017 -1.1068 1.3949 -1.0239 0.0528 0.2816 0.1171 -0.0449 0.0794 -0.0182 -0.0816 -0.5431 -0.0299 0.0595 0.0896 -0.1181 1.1065 -0.8988 0.8435 1.1348 -0.8707 0.6617 0.1461 -1.2449 0.0269 2.2517 1.5662 -1.1508 -2.0448 1.3938 2.3279 -1.8799 -1.1399 1.3106 -0.0407 0.1933 -0.0951 -0.1603 -1.6001 -0.1593 0.1979 -0.988 1.8906 -1.7018 1.6946 1.927 -1.6407 1.3667 -2.0871 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8023500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.2686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18265616657981668916 10411042 1 18266740178444142906 11135609 99 18410011043857387519 11408170 132 18113334181649223805 11475781 23 16733527374545026701 11963148 33 18263641947117824467 12107183 9 17911813375043245273 12166972 35 18201155439233663522 12236239 1 18131637799114158313 12616971 3 18201714033858118309 12730499 353 18339087089605113152 13383668 362 18269821151627633306 13533116 47 18410857663451951992 1361 4 18338233890547730751 13782708 43 18040999497294838787 13947934 56 18411415082780167425 13955234 65 18412261753429361552 14955137 171 18198060266936122768 15082195 135 17822305624775268956 15328684 2 17489322862705602523 15347591 1 18411981330730707097 1577012 14 18130797763593149809 15927050 60 18197219359853595638 16991971 28 18270412568940907414 19377110 9 17917992776098097505 19841028 212 18409166632756169307 20028762 73 18342458093482715295 20771845 171 17968382346354274484 21049683 271 18335148553767159140 21267235 1 18410575037824951847 21344244 78 18201992189105015904 21792934 111 18270670984011267825 22149856 69 18273219682039221225 22311459 1 18265615557636656140 23081809 10 18273220790172691585 23522609 53 18056509255740930913 23523787 8 15213883506221853410 23559900 14 17749401351207464080 249057 25 17917157104706713705 255183 451 18338524032509137820 34797466 226 17022906787207659197 350125 39 18336267830291384732 44880568 143 17458056059379408309 45377200 153 16271087193713210463 5104073 3 18337964406734472553 513532 50 13912614866186695158 54039377 194 18341051817693863966 5718773 13 18410572865009564435 5912855 24 18199179783958010151 70251023 43 18336545997915755490 9831232 110 18199473169084572687 9962374 69 18411410713785739910 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.9 21.3 4.05 1.1 46.64 0.55 0.06 13.92 -0.88 -10.6 -0.23 0.03 -0.03 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1335.505 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.1 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 59 30 31 49 55 40 60 5 51 16 50 32 37 39 35 13 17 42 54 19 6 57 28 44 45 36 48 53 10 15 38 26 24 58 29 25 18 34 14 22 11 56 8 47 27 9 43 12 52 7 33 21 4 20 3 2 41 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 0.27 11 0.27 12 -0.14 13 0.27 14 -0.15 15 -0.15 16 -0.15 18 -0.15 19 0.28 2 -0.68 20 -0.05 21 -0.2 22 0.05 23 0.36 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.81 30 0.19 31 0.47 4 0.03 43 0.15 44 0.15 45 0.15 48 0.27 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 3 5 6 31 cation 5 4 16 17 20 21 rings 6 12 14 15 16 17 18 rings 6 22 24 25 27 28 30 rings 6 3 7 8 9 10 11 rings 6 5 6 23 26 29 31 rings 31 0 0 0 0 0 0 0 1 4