68918382 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 16 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 23 23 14 22 10 7 8 31 5 9 10 6 7 24 8 25 26 27 28 29 30 12 13 11 14 15 16 32 17 33 19 20 34 18 35 18 36 37 21 38 21 39 40 23 41 42 43 44 45 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 4 6 7 24 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 2.6301 0.0948 -3.8755 -1.298 -2.6044 -2.7295 -2.9639 -3.2682 -1.1728 -0.116 0.9906 -0.4038 -1.8226 2.2532 0.7395 -0.2844 -1.7035 -0.9343 3.2648 1.7512 3.0139 3.9762 4.4626 -3.3553 -1.8057 -3.4587 -2.1011 -3.445 -2.4527 -3.9912 -4.7709 0.0906 -2.4204 -0.2349 0.3107 -2.2084 -0.8419 4.2543 1.5562 3.8007 4.812 3.6168 3.663 4.8531 5.2723 0.913 2.1316 2.4382 0.2005 0.7979 2.0014 1.3376 3.1256 -1.2069 0.927 0.1612 -1.5536 -2.1982 0.0845 -0.5001 -2.8918 -3.5363 -3.883 -0.6535 -1.2381 -1.3148 2.0189 2.8386 0.0562 2.2904 1.7652 1.7184 0.5765 3.7702 3.7522 2.0475 -0.7916 -1.9428 -0.4431 -3.1612 -4.3083 -4.9248 -0.7406 -1.7517 -1.8914 1.436 2.6848 3.4637 2.2 3.5044 1.3191 -0.0688 -0.9658 0.1384 0.1101 1.0444 -1.2671 0.171 0.5335 -0.2043 -0.8091 1.6444 -0.2017 -0.2214 -2.0113 2.0201 0.1739 1.2848 -0.8359 -2.626 -2.0382 0.8149 1.9949 0.4157 1.5539 1.8302 -1.8251 -1.8899 -0.1767 0.7019 -0.669 2.2397 -1.0725 -2.4902 2.8877 -0.3993 1.5775 -0.3945 -3.5628 -2.5157 0.4166 0.0237 2.407 2.7945 1.6781 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041B9C6E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.9407 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18051702332431635117 11578080 2 17699043795901561368 11582403 64 17625491879604136952 12160290 23 18041573545390921147 12553582 1 17614869708100569843 12788726 201 17971479747691906803 12930653 34 18264759042995078242 13083527 12 17617658104079729622 13140716 1 18116989992722164603 13149001 5 18126592070748561342 13294875 104 18120934997281915810 13681431 1 17111594717880106099 14022347 108 17609809695771323667 14178342 30 18115024229325041898 14181834 199 17392473299869269479 14468879 13 17987784336948284208 14955137 171 17688871939008313963 16752209 62 18041295334610675211 16945 1 18057332677741960014 17492 54 16451828990194035798 17980427 26 18123447415811382180 18186145 218 18267595602158104005 20600515 1 17609491984002250175 20642791 13 18268986673703984437 20645476 183 17243052044222988054 20832881 197 17695079798822093262 21304303 282 18046310228556202479 22182313 1 17916035736191074820 23419403 2 17843434927262986510 23557571 272 18193851554787956934 23558518 356 18411135878711885317 23559900 14 18267041470558532006 238 59 17418095408204328332 2748010 2 18128554806378395510 298252 57 17099224889791793238 3380486 145 17769944794086264443 3493558 16 16522974427603673517 376196 1 18058431167242197488 4015057 19 17916598531456718478 633830 44 18129095615839365021 7364860 26 17542226757623143627 81228 2 18119550944403160803 9841814 1 16746802065452211499 9981440 41 17774141518373974824 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.35 6.34 4.46 2.19 4.3 1.25 0.52 -6.01 -0.87 -3.44 -1.91 1.61 0.95 3.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.71 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 68 25 30 37 9 40 35 42 7 54 71 15 57 59 64 36 10 8 72 34 39 28 60 47 67 49 69 33 32 48 2 50 38 45 74 66 13 62 51 70 58 12 23 18 6 26 16 29 27 14 22 52 56 46 44 53 21 31 61 5 3 41 43 65 4 63 17 55 24 11 20 73 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.33 10 0.54 11 0.09 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.23 3 -0.9 31 0.36 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 -0.48 40 0.15 5 0.3 7 0.27 8 0.27 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 23 hydrophobe 1 3 cation 1 3 donor 5 3 5 6 7 8 rings 6 11 14 15 19 20 21 rings 6 9 12 13 16 17 18 rings 23 1 1 0 0 0 0 0 1 1