15881632 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 8 8 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 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 25 9 19 25 4 6 10 5 9 7 8 7 11 26 14 15 12 13 27 16 28 20 21 16 31 17 29 18 30 32 19 33 19 34 22 35 23 36 24 37 24 38 39 40 41 42 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 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 0.5495 -5.3338 2.3808 1.0833 0.2372 2.3558 1.0385 -1.1947 0.7223 3.5632 3.608 0.5029 4.7405 -1.9142 -1.8659 4.751 -3.3051 -3.2568 -3.9765 0.6711 0.143 0.4669 -0.0611 0.1008 -6.0066 0.6959 3.4973 3.6306 -1.407 -1.32 5.684 5.7146 -3.8014 -3.7743 0.9584 0.0095 0.5936 -0.3462 -0.0581 -7.0784 -5.7271 -5.8593 -0.8735 1.069 0.7987 0.4124 1.3662 2.0081 2.3732 1.2898 -0.7924 0.144 2.5865 -2.0746 0.6933 0.6557 1.8498 1.9563 0.5816 1.7756 1.1414 -2.0824 -3.1909 -3.2779 -4.3865 -4.43 0.4066 3.2685 -0.7945 3.5287 0.2176 2.3474 0.2222 2.379 0.0756 2.2134 -1.211 -3.1874 -3.3124 -5.2839 -5.3609 0.4421 -0.6508 0.9278 2.3518 0.2006 0.1777 0.4269 -0.0967 -0.51 -0.6879 -0.0203 1.1202 0.5238 -0.8681 0.3815 0.1841 -1.033 1.0667 -0.5357 -0.9588 1.141 0.1282 -0.9827 1.0981 -1.6716 0.4091 -0.9757 -0.8691 -1.1898 1.0606 -1.4052 -1.8894 1.8649 0.4313 -0.7987 -1.7798 1.9903 -1.5602 2.1751 -2.7498 0.9506 -1.512 -0.648 -0.927 -1.8211 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F255A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.8295 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18411415099173741413 11069576 57 18055611964200115031 11112662 9 18410011061031248134 11421498 54 18059581239599132817 11488393 25 18120370947943707586 12156800 1 17829080892861714735 12236239 1 18343582936685022341 12422481 6 17975450045509634195 12553582 1 17257941394932601499 12643181 29 18339378422554668212 12788726 201 17904755931963599378 13052359 8 18266461095020333186 13083527 12 17900243218119929114 13540713 5 17753604948118892836 13836976 161 18334293175794741877 14790565 3 18410012173702571221 14863182 85 18337681827528679341 16728300 4 17172904165345790178 17138139 8 17842247523651442903 1813 80 17405433204470634867 18681886 176 18337102470753312280 20028762 73 18270957951749899054 20197701 30 18336262430942117072 20567600 347 18411423881912389359 20602899 9 18059872678883703498 20771845 140 17917417701641974595 20775438 99 15826874805849616183 21033650 10 17344100474847947424 21054139 6 18270951436653250151 21344244 181 18130241414097426334 21421861 104 18124601881888614553 22956985 138 17902502697414949490 23419403 2 17616023950623004658 23559900 14 17769929083470052261 23569917 315 18411982455574496694 25147074 1 17825099566417699828 3060560 45 18335136471158881476 3383291 50 18265896857527146594 38695281 34 18409162203731919565 4280585 95 17545316380617709126 4409770 3 18051700132944448335 6287921 2 17984697818625022235 6669772 16 18408889521249862478 81228 2 17540805531190641992 8272917 22 18337392617859531661 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.77 8.33 4.91 1.39 6.16 7.88 0.25 -8.5 -1.42 -1.28 -0.87 0.19 0.58 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1115.366 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.57 10 -0.18 11 -0.11 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 0.33 30 0.15 31 0.15 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 -0.24 5 -0.05 6 -0.2 7 -0.15 8 0.05 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 12 20 21 22 23 24 rings 6 3 6 10 11 13 16 rings 6 8 14 15 17 18 19 rings 25 0 0 0 0 0 0 0 1 1