25252441 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 8 8 8 8 7 7 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 2 2 3 3 4 5 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 20 21 22 22 23 23 24 24 25 25 26 8 15 13 41 20 42 18 6 18 37 19 9 11 19 9 12 27 13 16 18 14 29 14 28 17 30 22 23 21 31 20 32 33 21 34 24 35 25 36 26 38 26 39 40 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 -1 5 19 7 33 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 -4.736 3.9549 7.924 1.8343 1.629 0.2802 -1.7589 -3.9495 -2.5648 3.8107 -2.3377 -4.5283 4.5576 -3.7223 -4.4696 4.446 5.94 2.3372 -0.3151 6.5752 5.8281 -4.2281 -4.4424 -3.9591 -4.1735 -3.9319 -2.1123 -5.6063 -1.7231 -4.1731 3.9044 6.5168 0.2694 6.3187 -4.2647 -4.6293 2.0529 -3.7758 -4.1523 -3.7235 2.9899 8.2792 0.2506 -2.4936 0.1424 -1.2828 0.9108 0.8894 2.1604 1.2722 1.1128 -0.1496 3.3673 2.4792 -1.2826 3.5267 -1.0191 1.0813 -1.1845 -0.2323 1.9939 0.0466 1.1795 -1.2101 -2.1071 -2.4888 -3.3859 -3.5766 0.1807 2.6092 4.1927 4.4663 1.9804 -2.071 2.8598 2.1397 -0.384 -1.964 1.7555 -2.6384 -4.2331 -4.5724 -2.4051 -0.7356 -0.8003 0.2996 0.2833 -0.7528 -0.0417 -0.161 0.1349 -0.3647 -0.3111 -0.1891 0.5274 0.0277 0.1337 0.4737 -0.3155 -0.3528 0.2928 -0.3622 0.1925 0.129 -0.1938 1.0451 -1.1881 1.533 -0.7 0.6606 -0.6409 -0.0116 0.8775 0.7794 -0.6322 0.5447 0.5556 -0.3288 1.7502 -2.2488 0.3275 2.593 -1.3793 1.0407 0.2567 0.5044 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181525900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.4133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18336816585208626632 10462674 296 17552349295371600102 10483366 6 18271225189959641359 10595046 47 18409729556575497268 10816530 145 18130232540901403513 11135609 187 18120365464162332861 11135609 99 18266458703679130574 11227688 84 17838325638705252085 11273773 118 12823308879211446408 12616971 3 17095819745135629780 12821665 9 18335988661606565212 13631057 29 18411134766352135843 14168556 18 18196647617928182576 14429380 30 18122344842051888839 14461889 52 18271233981409256954 14659021 117 18336820983386909363 14844126 61 18411140247331844475 14866123 147 18411986867465031387 15250474 111 18262507092451816930 15803439 3 17682361834461563653 17844677 252 18412267259155454516 18927931 339 18341336656051317375 21236236 1 18410293605449436347 2303208 19 17561093488461462580 23428019 142 17385723633919761675 23559900 14 18339913913886380033 329604 57 18336832008109041588 3383291 50 18411140239111668667 395649 100 18260830419430173506 4015057 19 17313959635304011388 4073 2 18410296870167874304 4403749 210 18272356590943960340 44802255 64 17458615659199991301 4616759 239 17988916730872059576 5104073 3 18341611469628957600 5309563 4 18123472949956874495 6431902 208 18335984271722681643 7495541 125 18130783478178683768 9862886 166 18408321103196008986 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.63 17.85 4.34 0.93 30.14 0.21 -0.09 5.37 -0.51 -8.63 -0.69 -1.05 0.48 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1094.939 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 68 51 43 90 57 63 30 78 6 88 92 81 36 105 22 54 21 86 35 64 80 32 98 39 79 95 69 66 12 75 58 59 31 100 61 13 70 48 89 2 74 47 62 77 38 3 65 93 97 76 28 40 60 56 96 44 10 87 46 99 25 91 102 73 11 55 104 27 23 5 45 72 42 37 50 26 67 49 7 8 71 101 83 4 85 82 34 14 41 52 19 17 84 9 20 24 53 18 94 29 15 103 33 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.17 10 0.09 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.54 19 0.3 2 -0.53 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.06 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.45 42 0.45 5 -0.37 6 -0.51 7 0.09 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 6 10 13 16 17 20 21 rings 6 15 22 23 24 25 26 rings 6 7 8 9 11 12 14 rings 26 0 0 0 1 1 0 0 1 21