58893031 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 8 8 8 8 8 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 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 14 26 18 27 19 44 20 23 7 23 33 8 10 28 9 29 30 11 31 32 13 16 12 15 13 14 17 18 19 34 20 35 21 36 19 22 22 37 24 25 38 39 40 41 42 43 45 46 47 48 49 50 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 8 10 28 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 -0.8388 -3.5707 -4.8258 4.4565 0.2926 0.0424 0.9453 0.2768 -0.4972 1.6086 -1.3134 -0.6683 0.8209 -1.4366 -2.7128 2.8493 1.3444 -2.8292 -3.4657 3.7152 2.7282 3.7905 -0.2014 5.157 -1.1575 -0.5571 -3.9533 1.7225 -0.3984 1.0546 -1.1398 0.1982 -0.4384 -3.2132 3.3086 0.6756 2.8777 5.4992 5.1716 5.8762 -0.6795 -1.4352 -2.0638 -5.089 -0.0952 0.1415 -1.4786 -4.5338 -4.5775 -3.0698 1.9972 1.8803 0.3185 0.4219 -4.6205 -2.3071 -2.0067 -2.2381 -1.078 -0.6497 -0.2805 0.5219 0.5642 1.2431 -0.3374 -0.6545 1.7658 1.1783 0.3909 0.4964 2.1427 1.6522 -3.5926 2.2573 -3.6189 1.3496 3.2038 -2.7831 -3.1016 -2.533 -1.4775 -0.4026 -1.5413 -0.9571 -1.6082 2.5943 2.9974 2.6846 3.0568 1.4953 -3.1752 -4.652 -3.0573 -0.2731 2.0798 0.5198 0.9852 3.6323 3.1899 3.8282 1.3179 1.2139 -0.6912 1.5832 0.5634 0.5802 -0.5135 -1.8871 -2.5238 -0.2676 -1.5425 -0.5792 -0.532 0.3481 -1.568 0.2548 -0.8431 0.3097 -0.6469 0.6058 -0.9772 -0.3258 1.0195 -0.4831 2.1819 2.5551 0.8474 -0.4589 -1.8156 -2.6047 -3.3189 -3.0395 1.0431 -2.3086 0.512 -1.0824 -1.636 0.4653 -1.2314 -0.8017 3.0597 2.408 1.937 -1.4168 3.2252 2.4123 3.0202 1.6689 -0.0516 0.6811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0382A2E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.944 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.693 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18410002226705435261 11370993 70 18187362130071535635 11640471 11 18059296444153778585 12236239 1 18342171189387326276 12553582 1 17327454727522265895 12592029 89 18187917361541373597 12788726 201 18122897904753029598 13140716 1 18338802204244781076 13583140 156 17023467576481339528 13965767 371 17555186748176999433 14787075 74 18267857457993219031 14910302 57 12613572586933277304 16945 1 18263639572189963095 17980427 23 16691028784187857377 19765921 60 18343022155631400969 20691752 17 18263088738407907788 20715895 44 17336185966855172929 20739085 24 18115036186530273180 21756936 100 18340494473347678460 22149856 69 16412384054652474393 23419403 2 17123963093852151491 23559900 14 17056116213042713341 298252 57 17775278391452877303 3759504 43 18263644120444492812 394222 165 18198340658900729587 4058900 60 18188215303391354252 4340502 62 18333734615825125175 4409770 3 18047473618837465206 469060 322 16744252298008412820 474 4 18410292471594037380 59755656 520 18334575772126870006 633830 44 18341897337919115172 7097593 13 17761494686438503235 9981440 41 17917142914335207422 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.32 7.15 4.29 2.04 3.45 4.63 -0.21 -7.16 -0.45 -1.37 -2.12 -0.78 0.71 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.292 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.8 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 3 13 8 10 14 12 4 15 5 9 2 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.14 11 -0.14 12 0.03 13 -0.03 14 0.08 15 -0.15 16 -0.14 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.54 21 -0.15 22 -0.12 23 0.57 24 0.14 25 0.06 26 0.28 27 0.28 3 -0.53 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 44 0.45 5 -0.57 6 -0.73 7 0.44 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 6 11 12 14 15 18 19 rings 7 10 13 16 17 20 21 22 rings 7 7 8 9 10 11 12 13 rings 27 1 1 0 0 0 0 0 1 36