60210729 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 8 8 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 45 23 4 5 24 25 6 26 27 7 28 29 8 30 31 8 9 10 11 32 12 33 12 13 34 14 15 16 35 36 37 38 17 18 19 22 21 39 20 40 21 23 41 42 43 44 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 13 11 15 14 16 35 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 3.7127 4.6937 -2.8564 -4.2018 -2.2428 -4.026 -2.2854 -3.1554 -1.4789 -3.1741 -1.5143 -2.3597 -0.6683 0.6915 -1.3827 1.5276 2.3825 1.4544 3.1644 3.0912 2.2362 2.4866 3.9052 -2.9778 -2.1798 -4.8784 -4.668 -2.7878 -1.2053 -3.5669 -5.0158 -0.8348 -3.825 -2.3948 1.2456 -1.8642 -2.1478 -0.6956 0.8072 3.8306 2.15 1.5056 2.8929 3.1498 4.2662 2.655 2.4069 2.9685 2.7357 1.6405 1.8978 0.5807 0.6834 -0.5593 -0.339 -1.5733 -1.462 -2.7464 -2.7104 -4.08 -1.5041 -1.148 -0.7094 0.0028 0.7975 0.4414 -1.9762 1.9978 3.6234 3.4803 2.2239 3.6939 1.2613 1.8177 2.5155 1.591 -0.6466 -0.2627 -2.2337 -3.6379 -4.3292 -4.0537 -4.8975 -0.9741 0.2783 1.0294 -2.0874 -2.9659 -1.518 3.4626 -1.5742 0.4612 1.2274 0.552 1.667 -0.7131 0.5944 -0.5069 0.7309 -1.4677 -0.2258 -1.3258 -0.0739 -0.0133 0.0123 -0.0891 0.9539 -1.2331 0.8527 -0.2913 -1.3342 2.1942 -0.3975 2.0975 0.5313 1.2482 0.2968 2.5406 1.9751 -1.4953 -1.0719 1.6042 -2.3354 -2.0908 0.1156 -0.9388 0.796 0.2568 -2.0659 1.6669 -2.2437 2.6682 1.9614 2.9362 -1.6359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396BE2900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0763 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18130788979330169581 10937287 8 18411707556002207985 11477941 20 17337036357362582140 11640471 11 18408038520028084614 12107183 9 18335408046984873122 12173636 292 18411987983222962095 12403259 327 16953115106124229475 12633257 1 17822838802500145128 12655364 131 17172041267755589008 12788726 201 18269827782898882191 13134695 92 17607237658958915114 13140716 1 18262802852463146131 13583140 156 17532092705047444675 13965767 371 18115025191044294892 14123250 116 18339646736406729105 14142880 1 18115023138255467447 14739800 52 18055326271618384256 14955137 171 17904213524628044114 15342168 16 18336832992105153133 17974551 9 15216927937057702241 17980427 23 18055323904716766098 18981168 100 18267608860606199371 19319366 153 18194937718597225519 20510252 161 18048599514676213390 20715895 44 17903900177147325461 20739085 24 17832700176050588786 21475661 188 17463409413506352485 21864079 5 18411705356899428369 22149856 69 17916306031974361265 22749437 52 18269829818407054937 22849341 161 17900533489706906018 22907989 373 18196371648360703335 23419403 2 14372026394447433359 235170 7 16128377129182720140 23559900 14 17488457464722338510 469060 322 17462016658427126651 474 4 18194118517349807683 49207404 50 18045807623209710203 5048184 11 18411986849014310389 5895379 119 17772752667515674416 6034566 193 18189632668701615253 6328613 192 18408890655511482260 7808743 9 18339368590277774672 9981440 41 18340760541881144378 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.59 8.06 4.24 1.59 0.74 1.22 -0.24 -8.41 0.17 -0.19 -0.3 0.29 -0.18 -2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 999.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 18 16 9 13 14 15 20 3 11 26 22 19 25 5 24 17 6 23 4 12 27 7 21 8 10 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.65 10 -0.15 11 0.03 12 -0.15 13 -0.17 14 -0.18 15 0.14 16 0.03 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 0.14 23 0.63 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 40 0.15 41 0.15 45 0.5 5 0.14 6 0.14 7 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 23 anion 6 16 17 18 19 20 21 rings 6 3 4 5 6 7 8 rings 6 7 8 9 10 11 12 rings 23 0 0 0 1 1 0 0 1 1