53347952 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 16 8 8 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 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 4 5 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 19 20 20 20 21 23 24 25 25 26 26 27 28 29 29 29 21 22 15 23 27 29 10 12 15 19 22 22 23 43 24 27 10 11 30 31 32 33 12 13 14 16 34 17 35 18 17 19 36 20 37 38 21 39 40 41 42 24 25 26 44 28 45 28 46 47 48 49 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 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 1.6911 -6.0493 2.679 7.8387 -5.8078 0.638 3.0442 5.6901 -5.2267 -6.3768 -4.0504 -4.418 -2.7319 -3.4661 -6.521 -1.769 -2.134 -8.0048 -0.3941 -8.6616 -0.0199 1.7821 3.4339 4.8966 5.371 6.7483 7.023 7.5971 7.1985 -5.3821 -5.1129 -7.1308 -6.8716 -2.4869 -3.7126 -1.3906 -8.4415 -8.1709 -8.5318 -9.7369 -8.2526 -0.6266 3.7897 4.7116 7.1595 8.6734 7.9764 6.6029 6.58 2.729 -2.2969 -1.7942 0.8569 -0.1059 0.3965 0.5076 -0.0141 2.1376 1.1422 1.3551 0.0732 1.781 -0.813 -1.2564 0.8964 -0.3913 -1.174 1.3053 -2.4891 2.617 1.0348 -0.8398 -1.0985 -2.3855 -2.5719 -0.234 -1.4808 2.1128 3.0376 2.415 1.5283 0.9218 2.7798 -1.8142 -1.087 -0.3765 -0.9461 -2.7441 -2.4358 -3.31 3.5006 1.1916 -3.2387 -3.5654 -1.6093 2.8753 2.1134 2.375 0.4454 0.6158 -0.2377 0.1075 -0.1508 0.081 0.1172 0.0073 -0.8887 -0.7017 -0.4042 0.0099 -0.3465 0.4927 0.157 0.1381 0.5543 -0.1141 0.211 0.2245 0.4143 0.1877 -0.0857 -0.1419 -0.337 -0.3816 -0.0418 -0.232 0.2998 -0.2859 -1.9412 -0.0068 -1.6539 -0.6944 0.8238 0.9382 0.4954 -1.1716 1.282 0.0254 -0.3748 0.5568 0.2237 -0.4538 -0.5326 -0.2644 0.4016 1.219 -0.5652 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E067000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.6052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.879 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18261670488435487499 10835480 77 18337386055091734532 11315181 36 18343022173275818521 11409948 8 18270391824121702248 117089 54 17973169710561689419 11719270 70 18341890754520727174 12082328 90 18411416194543356917 12516196 113 18343300345237893176 12522641 24 17417528146325691280 13685833 64 18413389834472435584 13690498 29 18261386737795672109 13692114 37 18113331991464323138 14178184 131 18059008501621576335 15183329 4 16298107566657066854 15419008 91 18263623148193857892 15510800 12 18115033012670462283 15927050 60 17697590345384686396 16067689 302 18343866640917967196 18335252 98 18413108373150753538 18603816 31 17489017271952358831 18608769 82 18410011061453624011 19841028 212 18190459368660510218 2026 5 18412825759834695199 20721686 124 12035717709594296032 21033650 10 16877937193104143173 21049683 271 18412545448757211400 21130935 74 18270683065342561290 21150785 3 16805039632000172167 21267235 1 18409450302233781881 21315763 28 18409166572415032484 21682296 61 18411141351359952947 22149856 69 18060145293448358600 23424782 7 18409166623590773104 23522609 53 18123505810678186465 23559900 14 18411411834608765089 24771750 20 18119255210473475964 3004659 81 18186519882642492768 335352 9 18337103476883279557 3383291 50 18408885153031135723 4066623 53 15502374543568714876 4073 2 18113904879396254730 439807 62 18408045126094058687 4461854 278 17775290494877069903 44880568 143 18040715818805305412 465052 167 18202002122741729388 5104073 3 11023837193069542837 54039377 194 18342459262040192135 5718773 13 18411981382190771231 58083652 198 16343408567056400761 59682541 35 18201709657945891930 636775 8 18341902857453601214 9962374 69 18270673307414183071 999808 66 18408047312501574171 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.12 26.95 3.08 0.73 2.93 0.01 0.02 16.19 1.64 0.33 -0.05 -0.36 -0.08 2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.29 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 48 24 7 36 57 51 15 42 49 4 47 21 14 44 45 35 52 43 18 22 41 56 13 54 8 26 12 33 11 9 55 25 20 10 17 30 28 29 32 34 38 31 50 37 16 39 23 46 53 40 27 2 19 6 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.3 11 -0.14 12 0.12 13 -0.15 14 -0.15 15 0.57 16 0.05 17 -0.15 18 0.06 19 0.17 2 -0.57 21 -0.11 22 0.44 23 0.54 24 0.4 25 -0.15 26 -0.15 27 0.39 28 -0.15 29 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 4 -0.36 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.48 6 -0.57 7 -0.49 8 -0.62 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 acceptor 5 1 6 19 21 22 rings 5 5 9 10 11 12 rings 6 11 12 13 14 16 17 rings 6 8 24 25 26 27 28 rings 29 0 0 0 0 0 0 0 1 3