123664 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 8 8 8 8 8 7 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 16 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 13 14 15 48 15 10 13 29 14 17 41 9 13 23 15 24 11 14 25 12 26 27 18 19 28 17 20 30 31 32 33 35 36 37 38 39 40 21 22 34 42 43 44 45 46 47 1 1 2 2 1 1 2 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 8 1 9 13 23 1 1 9 1 8 15 24 1 1 10 6 11 14 25 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 46 47 48 -3.1276 -1.1933 1.0379 -4.8743 -5.0589 -1.0858 2.394 -3.0224 -3.1442 0.2121 0.3507 -0.6762 -1.6749 1.2426 -4.448 4.5379 3.5064 -2.0952 -0.5162 5.7655 6.4744 5.3957 -3.869 -2.2731 0.367 0.2612 1.3631 -0.5179 -1.5197 4.8811 4.0516 3.1126 3.9455 6.4553 -2.4737 -2.2093 -2.7779 0.5044 -1.1986 -0.7349 2.48 7.4338 6.6833 5.8921 4.8489 6.2989 4.7753 -5.746 1.8779 0.0572 0.7141 0.8698 2.9414 -0.6791 -0.3735 0.5234 1.6307 -1.3003 -2.4427 -3.5817 -0.0535 -0.2125 1.8983 0.1697 0.5481 -3.0165 -4.3238 1.0993 1.1314 2.5219 -0.1241 1.9459 -1.6758 -2.0373 -2.8624 -4.2947 -0.5553 -0.856 0.1423 1.5529 0.5316 0.6855 -2.5877 -2.3244 -3.8501 -4.7049 -5.1796 -3.6838 -1.1819 1.6531 0.1185 1.6582 2.5146 3.1256 3.0257 1.0554 1.3095 2.2885 -0.9339 -1.4912 -0.5421 0.0812 0.6058 0.8847 -0.1023 0.1341 -0.8803 -0.7162 1.1671 -0.1524 -0.7195 -0.4973 0.563 -0.8234 0.6113 -0.5738 0.783 -0.9958 1.0754 -0.6629 1.152 -1.8978 -0.816 -1.5348 -0.8287 -0.3075 -1.4812 0.3808 1.5645 -1.3198 0.1074 -1.6631 -1.037 0.7206 0.6545 1.4719 1.2148 0.6931 1.143 1.5456 -1.9445 -1.136 -0.248 -1.9009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E31000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.807 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18340209691251132288 105312 117 18411984663160261060 12107183 9 18263634092619139786 12293681 160 17846776269816348713 12633257 1 15213309650712826900 12788726 201 18193263315925549194 13052359 8 18411981407454127274 13103583 49 11097861744289216845 14251764 30 10375858684829758597 167882 2 18194402195281283354 17539 30 18055627571320367191 17980427 23 17603875511409606717 21033648 29 18413102875097483704 23419403 2 16956180488402640295 2838139 119 18187921746745843604 314173 85 11386368131817902680 3759504 43 18409731780846388578 4409770 3 18267861856145614623 53917941 68 18341606040415657670 559249 180 18341894104748185734 59755656 520 17917725586504359827 6327066 14 18408601448454396468 633830 44 17558012570289978370 77188 2 17328869210307766023 7970288 3 9294994769776351469 9981440 41 18336272240911224241 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.44 12.27 4.25 1.34 16.55 4.54 -0.37 -14.12 2.24 -4.59 0.89 -0.63 -0.2 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 810.635 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 24 63 5 29 20 91 47 68 56 31 81 26 73 53 41 61 66 60 89 52 40 49 75 67 44 58 17 86 72 13 74 78 22 6 88 87 57 32 93 54 42 15 16 70 39 83 55 23 12 35 51 4 92 25 79 59 34 11 77 37 7 45 64 21 19 8 82 76 3 84 90 71 28 9 18 80 46 85 33 10 36 65 30 69 50 62 2 27 48 14 38 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.3 10 0.36 13 0.63 14 0.57 15 0.72 17 0.3 2 -0.57 23 0.1 24 0.1 29 0.37 3 -0.57 4 -0.65 41 0.37 48 0.5 5 -0.57 6 -0.73 7 -0.73 8 0.05 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 12 18 19 hydrophobe 3 20 21 22 hydrophobe 3 4 5 15 anion 22 3 3 0 0 0 0 0 1 4