53316308 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 9 9 9 9 8 8 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 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 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 15 15 16 16 17 17 17 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 32 32 32 30 31 31 31 18 32 18 11 13 14 10 14 14 21 39 12 15 33 12 17 18 16 34 35 19 20 22 23 36 37 38 25 40 26 41 29 42 43 24 44 27 45 28 31 30 46 30 47 28 48 49 50 51 52 53 54 55 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 10 8 12 15 33 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 46 47 48 49 50 51 52 53 54 55 -2.5888 4.1253 1.9703 3.0061 -4.2338 -3.2267 0.2379 -0.9895 1.0808 -2.0849 -0.8792 -2 1.5492 0.0618 -2.2205 2.5705 -0.7695 -3.2111 -3.4855 -1.0799 1.0124 2.3717 3.7173 3.3195 -3.6102 -1.2044 4.665 4.4662 2.2815 -2.4696 3.1075 -5.4892 -2.9846 1.5543 1.8489 -0.1041 -1.7325 -0.3966 1.8017 -4.3836 -0.082 0.892 0.1546 1.4832 3.8919 -4.595 -0.3165 5.5584 5.2166 2.2366 2.4253 3.1612 -5.4085 -5.8163 -6.2273 4.6776 3.2394 2.9749 2.5948 -1.6739 -0.1979 -1.9923 -1.4273 -2.4124 -0.8811 -1.7632 -1.2306 -2.3386 -1.9129 0.6158 -1.2937 -2.1806 -0.9546 1.1999 1.4039 -2.4104 0.0337 -1.6523 1.0026 2.5719 2.7759 -0.6834 0.6441 -2.9996 3.3599 2.4219 -1.5116 -1.3625 -2.4094 -3.3391 -1.5049 -2.1754 -3.2075 -2.9917 0.5991 0.9792 -1.3877 -2.9998 0.3193 -2.683 3.0269 3.3903 -0.963 1.3832 -2.9942 -4.034 -2.4246 -1.8353 -0.469 -2.1392 -1.585 0.7399 0.622 2.4891 1.042 2.514 0.4668 -1.5259 -1.71 -0.7031 1.3031 0.7688 1.0363 -0.929 -0.9407 0.6815 2.7519 1.5623 -1.0042 -1.095 -3.1346 1.0611 -0.0272 0.7318 -1.2222 -1.313 -0.3564 0.023 -3.7193 -1.3765 1.1381 1.7103 -1.1098 2.1284 0.7004 3.2989 3.2707 2.8329 -1.2969 -0.8892 -1.0377 -3.5101 -3.478 1.619 -0.3237 -1.2721 -1.4296 -0.9071 -0.2432 -4.8128 -3.3889 -3.4106 2.7525 1.653 1.2038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8AD400000011 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.6817 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17969202496472004363 1100329 8 17394715186397405946 11221954 11 18337376141758114852 11578080 2 17913793642734154135 11763715 3 18042410299119897558 12107698 1 18336536188226587178 12293681 4 17545034905841393954 12422481 6 18337682996514248977 12539773 59 16109824257548051604 12633257 1 17026260121304215562 12788726 201 17316519204295234111 133893 2 16915376585335171558 13583140 156 18338233748128189671 15219462 58 18115009819393609975 15840311 113 17914085078499739059 17974551 9 17752469985113267458 21033648 144 18270959175868215202 21033648 29 17458334290817176051 21987440 362 13682124071488575938 23536364 44 18123769569156569486 238 59 18128235823309993492 3187 122 17749941267278008085 35225 105 16516227635213281048 392239 28 17967813838670434939 469060 322 17402318773513652018 5081480 168 17129323964894226366 5252454 2 17913766391235577384 59444896 2 16975067276954651639 6004065 56 17898572244816040491 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.77 8.51 4.69 2.93 0.31 4.62 1.46 1.94 -2.29 0.74 1.12 -0.41 -1.99 5.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1291.442 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.4 Conformer RMSD 7 2011.06.29 1 Diverse Conformer ID List 6 2012.02.08 17 67 2 27 9 51 59 69 48 66 53 7 65 11 57 28 38 29 36 4 54 43 26 16 49 50 35 19 32 70 3 40 44 60 61 45 20 22 10 33 46 24 58 6 18 62 12 63 68 55 34 31 8 30 39 41 42 52 56 25 47 23 64 21 13 1 37 5 15 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 0.53 11 -0.04 12 -0.12 13 0.51 14 0.55 15 -0.14 16 -0.14 17 0.14 18 0.71 19 -0.15 2 -0.34 20 -0.15 21 0.37 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.34 30 0.19 31 1.16 32 0.28 39 0.4 4 -0.34 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.52 8 -0.7 9 -0.82 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 6 acceptor 1 9 donor 4 7 8 9 14 cation 6 15 19 20 25 26 30 rings 6 16 22 23 24 27 28 rings 6 7 8 10 11 12 14 rings 32 1 0 1 0 0 0 0 1 2