5095822 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 9 9 9 8 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 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 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 29 29 29 11 43 8 13 31 14 28 25 26 9 10 30 11 12 17 18 14 16 32 19 20 15 16 22 33 25 34 26 35 21 36 23 37 24 29 27 38 24 39 40 41 42 28 44 45 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 5 9 10 30 3 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 -6.2419 -4.6806 -5.0068 2.0178 -0.3547 4.7015 -0.9662 0.1682 1.6313 -0.238 2.5129 2.1121 -1.6757 3.8795 4.3607 3.4741 -0.5927 -0.2306 -2.632 -2.1587 -3.9823 5.7363 -3.5089 -4.4207 -0.9505 -0.605 6.5858 6.0227 -4.9575 -0.3125 0.2724 1.4452 3.8404 -0.6013 0.0544 -2.3541 -1.4634 6.1533 -3.8502 -5.4681 -1.2444 -0.6224 2.7582 7.6518 6.6374 -0.7187 -0.3517 1.0642 -0.8947 -0.9871 -1.0832 3.9049 0.105 0.005 1.4632 -0.4952 0.4161 -1.3285 -0.5965 -0.1772 0.3259 2.4673 1.6239 -0.6539 -2.3753 -1.003 -0.2788 -2.7243 -2.0383 3.6759 2.8702 -0.78 -1.1649 -0.2703 -0.0165 -1.4694 0.8081 0.6505 2.3437 0.8487 0.1533 -2.923 0.0321 -3.5303 -2.3249 4.5189 3.0761 -1.2118 -0.8654 -1.564 0.9358 2.3958 0.7779 -1.5875 -0.5522 -1.0791 -1.323 0.3034 0.5858 -0.2782 -0.3755 1.8228 -0.5747 -0.1302 1.1279 2.0951 0.5842 -1.639 0.2267 -1.4011 0.203 1.3753 -1.4249 -0.6229 0.0093 -2.1145 0.3995 -0.8002 1.0606 1.2842 -1.1843 2.5857 3.0665 1.6603 -2.3389 0.8965 -2.0348 2.3304 -2.0679 -0.6552 0.626 -3.1797 -2.1332 0.5741 -1.6003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004DC18E00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.715 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17199083859378652400 10764073 3 17130724789599361061 10940486 97 18127132098251040935 11370993 144 17346598569075119326 11421498 54 17676480618824192546 11595378 159 18188765050973802410 12128747 34 16845301500982582938 12160290 23 17900512637118496301 12166972 35 18199179763178706295 12236239 1 17167863028700846258 12422481 6 18273498974460544556 12553582 1 18114453539413402107 12633257 1 17775284975690262074 12788726 201 17895747413863358664 13009979 54 18198627820931085299 133893 2 17682669980641856045 13540713 5 17982178022275223863 14347332 77 18262507092958166914 14856354 85 17603597330741741003 14910302 57 18058181544180245894 14955137 171 18336556018238058715 15849732 13 18342177774278624159 17492 89 17909262826010584743 17980427 23 17703507822190701437 1813 80 18261949747134843285 19141452 34 17989203780357896071 200 152 16443062781690312282 20600515 1 18337400442714795878 20739085 24 18265052607677226069 21033648 29 17989200422484268377 22393880 68 10882215662462444595 22849341 161 18336272339864205049 23559900 14 17203888582750951130 23845131 108 17549549504933127513 314173 85 18408878564049422054 3493558 16 17346605221799990568 350125 39 18131069355649561192 4073 2 18059291088857490578 4409770 3 18263348206246844549 469060 322 17895205341603966865 5104073 3 17561080353877251026 513202 73 18190185572425688138 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.17 13.08 3.23 1.87 6.92 3.42 0.19 -8.49 4.57 -3.38 -2.03 -0.23 0.4 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1236.367 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 105 102 80 67 7 99 81 79 89 92 71 47 95 88 85 56 38 96 23 100 59 82 29 10 101 25 78 36 94 48 83 32 64 93 33 18 91 77 45 51 75 103 68 65 87 57 97 49 72 13 53 98 84 90 70 63 52 40 54 60 41 27 37 55 28 62 69 11 24 22 44 9 20 66 30 76 31 19 61 73 17 39 50 58 104 3 2 46 21 86 74 43 42 4 34 8 6 1 14 26 15 16 12 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.34 10 -0.14 11 0.08 12 -0.15 13 0.1 14 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.16 27 -0.15 28 0.16 29 1.16 3 -0.34 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 5 -0.87 6 -0.62 7 -0.62 8 0.66 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 1 7 acceptor 6 13 19 20 21 23 24 rings 6 6 14 15 22 27 28 rings 6 7 10 17 18 25 26 rings 6 9 11 12 14 15 16 rings 29 1 0 1 0 0 0 0 1 3