21070 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 57 58 59 60 61 62 63 64 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 20 20 22 55 5 8 9 14 6 10 29 7 13 30 11 15 31 12 32 11 33 34 12 35 36 37 38 39 40 16 41 42 43 44 45 17 18 17 46 47 19 21 48 22 49 23 22 50 24 51 52 25 53 54 26 56 57 27 58 59 28 60 61 62 63 64 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 8 9 14 1 1 5 4 10 6 29 2 1 6 5 7 13 30 1 1 7 6 15 11 31 2 1 8 1 12 4 32 2 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 57 58 59 60 61 62 63 64 2.4352 3.8344 -8.4565 -0.0287 -0.962 -2.3994 -2.9455 1.3036 -0.5252 -0.2103 -2.0016 1.2714 -3.3221 0.0724 -4.4094 -4.699 -5.2317 -4.9981 -6.5873 3.6591 -6.3482 -7.1421 4.7575 6.1578 7.2567 8.6465 9.7454 11.1271 -0.9904 -2.4156 -2.9457 1.3266 0.0935 -0.4291 -0.4001 -0.4946 -2.3039 -2.0938 1.6832 1.8543 -3.4123 -2.9192 0.7545 -0.8888 0.4538 -4.6444 -5.3998 -4.4207 -7.2141 -6.766 4.5856 4.676 6.229 6.3179 -8.6691 7.1113 7.1784 8.7834 8.7285 9.6824 9.6043 11.313 11.8974 11.2337 0.0796 -1.4237 1.2432 -0.0232 -1.2084 -0.948 0.2934 -0.6146 1.1988 -2.4131 1.5151 -2.0744 -2.14 0.3383 0.5563 -1.8698 -0.4864 1.8112 -0.2377 -0.432 2.0421 1.0194 0.4377 -0.006 0.8806 0.3957 1.2621 0.8036 -1.3489 -0.7492 0.0457 -0.5974 2.0773 1.017 -2.5435 -3.3433 2.3205 1.9219 -2.7475 -2.2237 -2.3168 -3.0587 1.1839 0.6305 -0.4904 -1.9919 -2.6229 2.6348 -1.0364 3.0273 1.4658 0.4073 0.0052 -1.0459 2.1681 1.9162 0.8751 -0.6464 0.4174 1.2226 2.3082 -0.2305 1.4361 0.8637 0.0106 -1.0398 0.5342 0.0213 -0.2975 0.1523 -0.6165 -0.4778 -0.7608 0.2614 -0.4533 0.0154 -0.1088 1.5254 -0.2739 0.4902 0.2069 -0.5105 0.4855 -0.3454 -0.238 0.2645 0.2253 -0.1975 0.3968 -0.0205 0.5946 0.1561 -1.3911 1.2316 -1.6895 -1.5766 -0.5413 -1.8393 1.3325 -0.2411 -1.1326 0.5609 -0.7449 0.9314 -1.1884 0.332 1.6731 1.9562 2.1302 1.5796 0.1099 -0.9195 0.8769 -0.4281 -0.1134 1.3177 -1.2924 0.1141 0.3208 0.0664 1.4907 0.2931 -1.114 1.6882 0.2988 0.4633 0.6082 -0.9317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000524E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.8578 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259984859752774281 10076449 9 12751521773307368226 10165383 225 18413106151887835521 10369192 42 18412822473682644996 106641 1 17748828518223175209 10835480 77 18343021060240530620 11135609 99 8862644812160645953 11135926 11 18113610183904103975 11315181 36 17632580452912244075 11409948 35 18130793297460574286 12089408 11 18040713702440481500 12236239 1 17530684294596620599 12741549 16 14418135115360440215 12838862 33 18261662711098682973 14251764 18 17749104500917668762 14251764 46 18273495680895770488 14428016 248 17749114418166305060 15183329 4 11671783758302799772 15247644 1 14201401585947157513 15461852 350 17632571694978101239 15510794 2 18202005426426388806 155225 1 18343302552434553353 16989713 51 17487330684474555111 18603816 31 13912614887472310593 20721686 146 17845095065774097517 21033648 29 18200581600963192338 21150785 3 13470688148459320312 21792961 116 17703513216975469664 23559900 14 18272928340742097921 246663 6 11530481125872306296 24771293 8 18410013217231859965 335352 9 18411415129275331925 4073 2 18186809088302412978 44280117 145 18128533954101800582 44802255 64 16415476022487199565 5104073 3 18115312147127191419 54039377 194 10951758704084252085 5758199 1 18409168792201098075 5937810 71 17489033656398057273 59567204 34 18411136935384934505 59682541 35 18114185245749221913 636775 72 18412825763670609553 9663363 56 17530683204951722885 9953998 17 18260547844039527477 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.62 28.19 2.08 0.85 68.32 0.64 -0.09 -15.93 -4.33 -2.55 0.09 0.01 -0.04 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.994 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 19 8 14 10 2 4 3 15 21 7 17 6 11 13 23 18 5 20 9 22 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.66 21 -0.15 22 0.08 23 0.06 3 -0.53 48 0.15 49 0.15 50 0.15 55 0.45 7 0.14 8 0.28 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 8 1 2 acceptor 1 28 hydrophobe 1 3 donor 5 23 24 25 26 27 hydrophobe 5 4 5 8 10 12 rings 6 15 17 18 19 21 22 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings 28 5 5 0 0 0 0 0 1 9