60192345 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 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 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 18 19 19 19 20 20 21 21 22 22 22 23 23 25 25 27 27 27 28 28 28 29 29 30 31 31 31 24 29 20 51 18 26 31 10 11 18 12 14 19 15 17 39 24 30 10 11 12 13 32 33 34 35 36 37 15 16 15 20 38 17 21 23 22 24 40 41 42 43 25 44 27 45 46 26 47 26 48 28 49 50 52 53 54 30 55 56 57 58 59 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 14 6 15 20 38 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 50 51 52 53 54 55 56 57 58 59 -5.2542 -3.2679 3.2489 2.9935 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-0.5914 -0.5383 -0.2038 0.802 -0.8843 -1.8144 -0.7558 -1.6563 -1.0769 1.9099 1.6122 2.2822 1.0353 0.4278 0.5567 -1.3391 -0.8287 2.856 3.1457 -0.3465 0.8317 1.2404 -0.1363 -0.8657 -1.0084 -0.6651 3.5419 1.2591 0.308 1.5986 -0.6954 -2.5116 -1.0152 -1.4917 0.2615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396765900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.0276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.225 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17751653284371111707 10305334 12 17386552678640481200 10930396 42 17901354872480581946 11045515 52 17760929537208697037 11477941 20 17550102559798681918 11578080 2 17677635140651571319 11763715 3 16987716788263062627 12293681 160 17916866944737028825 12597179 24 18187925118558518689 13149001 5 17969799479529832219 13540713 4 18114760273704470387 13911987 19 18267870664606697409 14508225 48 17834677097724760078 14866123 147 17478909624186786986 15219462 58 18193866802254745189 15324884 4 17822875099506231339 15439362 3 18338230466946963101 15775530 1 18114763589208174195 167882 2 18410853235419693408 18915476 22 18410019844629628401 20554085 129 18058430149672533120 20775438 99 18265873866414120151 21344244 246 18411975841055121286 22182313 1 18114479923856236073 23559900 14 18336831874954791874 3103668 31 17689990563161604839 4015057 19 18119540838229140411 4017518 198 18340487868172819668 4409770 3 17905602559963598894 4516262 110 18411410714461421829 45266715 3 18271813436684938524 46194498 28 18190163621633458605 5080951 261 17414153830701262132 5085150 59 18267289019145186600 5171179 24 18048591517331070532 6669772 16 18412262860813252391 6691757 9 18128254700498823264 6898599 12 17831300876090998836 70251023 43 18196648502443187593 9981440 41 18337389469010025209 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.28 11.64 6.95 1.63 8.11 9.33 0.6 -13.32 -3.75 -14.37 -1.74 1.94 0 2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.684 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 41 19 39 42 37 29 6 9 24 25 18 44 14 7 30 27 3 21 38 8 22 16 4 34 33 35 13 31 5 11 26 43 28 20 10 36 17 2 23 40 12 15 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 -0.15 18 0.57 19 0.45 2 -0.68 20 0.28 21 -0.15 22 0.06 23 -0.15 24 0.2 25 -0.15 26 0.08 29 -0.11 3 -0.57 30 0.08 31 0.28 39 0.27 4 -0.36 44 0.15 47 0.15 48 0.15 5 -0.51 51 0.4 55 0.15 56 0.15 6 -0.81 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 24 29 30 rings 5 7 13 15 16 17 rings 6 16 17 21 23 25 26 rings 6 6 9 12 13 14 15 rings 31 1 1 0 0 0 0 0 1 1