4795142 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 16 8 8 8 7 7 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 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 21 22 22 22 23 23 24 24 2 3 5 8 20 7 9 20 22 39 12 25 26 10 11 14 15 16 27 17 28 29 30 31 16 17 20 18 32 19 33 34 35 21 36 21 37 38 23 40 41 24 42 43 44 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 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 2.0494 2.201 2.5607 -4.6181 2.7573 -4.1384 2.1631 0.35 3.2029 -0.1541 -0.5035 3.189 -2.3655 2.286 4.5347 -1.5118 -1.8613 2.7143 4.963 -3.781 4.0529 -5.4991 -5.8012 -6.7902 1.8846 1.262 0.4894 -0.1333 4.1159 3.4389 2.7975 1.2439 5.2478 -1.8673 -2.5086 2.0064 6.0052 4.3867 -3.4192 -6.1793 -5.5784 -5.1869 -6.9649 -7.4373 1.7662 3.1666 1.3481 1.2741 0.7737 -0.9092 0.8597 1.3711 -0.5398 0.3311 2.0957 0.4415 0.7398 -1.5742 -0.7292 0.0154 1.7799 -2.8378 -1.9928 0.4109 -3.0472 -1.3954 -1.9081 -1.4403 1.8986 0.2446 -0.2405 2.9073 1.0154 -0.6216 0.6147 -1.4393 0.0882 -0.7806 2.3531 -3.6596 -2.1558 -4.0313 -1.6013 -0.5913 -2.2074 -2.72 -1.8598 -0.6367 0.5748 0.1915 1.8764 0.0366 -0.6649 0.6528 -2.0249 0.5107 -0.243 1.2915 -0.3212 -3.0588 0.4082 -0.1745 0.0825 1.2403 -0.3724 0.2322 0.4892 0.3551 0.5641 0.6203 -0.7484 -1.5184 -2.2322 -2.1107 1.9543 -0.941 -2.9531 -2.9844 -4.0665 -0.4443 0.0259 1.888 -1.0311 0.2869 0.7474 0.8799 0.8346 0.9202 1.3496 -1.1299 -2.5031 -1.1847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00492B0600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.0218 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18410290332674080358 11069576 57 18261966154432809958 11405975 8 18272656719080078873 11595378 159 13470422054019271667 11796584 16 18198909110533177141 12107183 9 18127139585112325929 12596602 18 16917069979529193595 12892183 10 14620525493112253467 13533116 47 18200870794571094625 13955234 65 18198904901507984376 14251740 57 17774728562946610462 14251751 18 18341610391386287979 14347332 77 18413106157148082417 14863182 85 18269286681655176758 15250474 111 18272651281646239399 15342816 4 18271818924930364773 15352361 1 18337111150966126218 17857418 61 18272087210716682307 19377110 9 13901899055827226901 20567600 247 18342170077370578523 20626108 58 18342172220184225866 20645477 70 17917158293990888109 20775530 9 18045231435766818490 21315764 119 17967244292090754831 22224240 67 17985536991337951920 23559900 14 17749115512248445275 239999 70 17917159406450682460 25222932 49 18131063844747734246 2838139 119 12468352470985870663 3004659 81 18040996228550394011 3286 77 18411139112748639836 376196 1 15361669091195696964 4259306 186 18407759257555623759 439807 62 18335702767641406127 46194498 28 17240768405779749718 463206 1 18408328782450380587 5104073 3 17918278666923414729 59682541 52 18262785368410952911 633830 44 16805615745949669841 76465 3 18411698759919280611 7808743 9 9150871872275435584 960060 61 18187089481215532685 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.19 12.97 3.13 1.7 20.07 0.68 -1.29 10.78 -2.92 -2.19 0.3 -0.98 -0.38 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 971.528 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 55 53 4 47 2 45 44 18 9 56 21 33 52 34 24 16 41 36 27 25 50 38 48 42 39 11 13 8 49 29 17 26 32 30 6 37 40 54 58 51 22 14 10 19 7 43 28 35 46 5 20 23 57 15 12 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 1.45 10 -0.15 11 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.54 21 -0.15 22 0.44 23 -0.29 24 -0.3 27 0.15 28 0.15 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 5 -0.69 6 -0.73 7 0.36 8 -0.01 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 6 8 10 11 13 16 17 rings 6 9 14 15 18 19 21 rings 24 0 0 0 0 0 0 0 1 2