76617 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 23 21 58 22 59 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 20 52 53 54 22 55 21 56 23 23 57 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 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 -5.6802 -7.8875 2.1799 3.5064 1.0215 4.6603 -0.3099 5.9806 -1.4601 7.1673 -2.8261 8.473 -4.0326 9.6252 -5.3909 10.9226 -5.8809 12.0619 -6.6668 -5.5493 -6.0035 -7.1212 -6.7896 2.2493 1.9832 3.7142 3.4288 0.9647 1.2087 4.4443 4.7547 -0.2504 -0.5094 6.1984 5.872 -1.5024 -1.2601 6.9294 7.3057 -2.9989 -2.7754 8.7167 8.3403 -3.8681 -4.0689 9.7709 9.368 -5.3525 -6.1423 11.1979 10.7768 11.8311 12.2548 12.98 -6.9231 -4.939 -7.1435 -5.132 -8.0184 -2.8518 -1.2162 0.6286 0.9399 1.39 0.153 1.0537 0.441 1.8446 -0.3397 1.5362 -0.1088 2.298 -0.902 1.9202 -0.7038 0.527 -1.5159 0.2968 -0.5311 -1.8191 -0.9913 -2.0492 0.8941 -0.4493 2.0148 0.6912 1.1398 2.4684 -0.921 0.4145 1.2811 -0.0207 1.5148 0.1944 1.6349 2.9182 -1.4108 -0.0586 0.4603 1.7226 0.9603 -0.4071 3.3705 2.1482 -0.5871 -1.9682 2.0584 2.6394 0.3572 -1.003 -2.5859 -1.2205 -1.3583 1.1216 -0.3515 -3.0532 -2.5131 -0.3749 1.6349 -2.269 0.4886 -0.2063 -0.1575 0.4193 0.5176 -0.2987 -0.1074 0.2731 0.508 -0.4908 -0.0572 0.1301 0.5519 -0.6533 0.2454 -0.0585 -0.8838 1.0917 0.8089 -1.1666 -0.3202 1.5505 0.437 -0.1393 -1.2718 -1.2238 -0.0877 0.3683 1.4801 1.5887 0.425 -0.2438 -1.3623 -1.1834 -0.0035 0.261 1.3245 0.3895 1.5883 -0.4868 -1.5378 0.1054 -1.1436 1.1705 0.1482 1.6405 0.1995 -0.655 -1.6979 -0.0739 0.9778 -0.6331 -1.5444 1.9736 -0.5407 2.3634 -2.7391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00012B4900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.6949 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18040719169986824460 11061554 47 8069738565275608278 11135609 99 18411702127558964220 12089408 11 18335988593641280428 12498461 61 17917986171261504558 14202775 3 18129948868003515806 14251764 46 17530971250811781872 14428016 248 12247671687599018490 15152005 1 17903081376219695083 15183329 4 17676481761633581233 15461852 350 18113622270648560380 15510794 2 17988926635509644460 1754908 1 17489864930538637994 1754911 235 16298387964129665004 21095123 145 17632579362149157132 21360442 43 17821733862292676915 21362267 2 14852181680654602926 21362267 20 18202280295628256982 21362267 313 8574439708762178748 232437 2 18341051836165280372 23528940 14 17060329752112057383 23559900 14 18118395379954263985 395649 100 17894918446689512066 4339292 15 18130780170721348773 437795 150 17603877757598868835 57676310 188 17968376754254263842 57676310 51 18342734105435554295 59521270 166 18187080604304817261 636775 8 18335143115478647507 67123 10 18410294697568913872 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.59 41.68 2.34 1.14 113.65 0.5 0.24 27.12 7.64 -5.35 -0.41 -2.72 0.58 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 890.722 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 281.2 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 56 7 13 44 55 28 51 23 32 46 31 50 20 3 10 41 38 26 21 9 35 11 39 34 42 40 17 18 27 6 36 8 45 15 2 54 5 14 22 4 52 19 24 16 49 12 47 25 53 30 48 43 33 29 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 15 0.14 17 -0.14 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 -0.15 55 0.15 56 0.15 57 0.15 58 0.45 59 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 donor 1 18 hydrophobe 1 2 donor 6 17 19 20 21 22 23 rings 23 0 0 0 0 0 0 0 1 10