14862689 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 16 8 8 8 8 8 8 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 2 2 3 4 4 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 26 3 5 6 14 12 13 37 22 38 25 9 10 11 12 15 13 16 14 17 18 19 20 21 27 23 28 24 29 22 30 25 31 26 32 22 33 25 34 26 35 36 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 1.4317 -1.9698 1.9969 -5.4329 2.2418 -0.0144 1.3639 0.0539 -1.3795 0.3914 1.0968 -2.3178 -0.6395 1.7727 -1.8376 1.7788 1.3915 -3.6757 -0.3254 2.7574 -3.1937 -4.113 2.112 2.3763 1.0752 3.0591 -1.1531 2.58 0.8686 -4.3904 -1.0828 3.311 -3.5168 3.1397 2.6113 3.8262 2.9659 -5.5543 -1.3868 1.8826 0.1232 -1.3472 -2.2911 -1.3615 5.203 -0.0747 -0.4344 1.2379 -1.0705 0.5648 2.2525 -1.7145 -1.7579 1.7062 -1.3536 0.2652 3.55 -2.6547 -2.0629 -1.0511 2.9969 -2.2941 4.0172 -2.9446 -2.5782 1.0036 -0.8566 1.0594 4.3002 -3.1785 -3.0968 3.3274 -2.5197 -3.6763 0.2422 -2.3062 -1.963 -0.0509 -2.2232 -0.1093 -2.7624 -2.0994 -0.0284 0.4815 0.3311 0.3562 0.7541 0.0722 0.0829 -0.2755 0.4398 0.484 2.0829 -0.0762 -0.0431 0.0278 0.2923 0.0341 0.3612 2.3859 0.0871 1.3584 0.6407 0.6853 2.8963 -0.2778 -0.2444 -0.7457 0.3818 0.4579 3.422 1.5948 -2.0842 -0.0017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E2C96100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6727 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.936 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18336818681089773147 107951 10 17540824227520950092 1100329 8 15812838504986196003 11488393 25 17839489986690524606 11578080 2 17242149302469205716 12363563 72 18338508643552203811 12553582 1 18267032648152113523 12788726 201 17903943061730357831 13009979 54 17753054890633953658 13140716 1 17904476651741576993 133893 2 18339658835709430113 138480 1 18336537274663331337 14004458 79 17979080383685332314 14022347 108 18123206601574775611 14787075 74 18187087248086019122 14790565 3 17547298804494056136 14817 1 14802171346487063046 15664445 248 18341626892439869951 16945 1 18266468782943188953 17492 54 17983045459043958044 19591789 44 17687742057465762553 20567600 347 17905896129615720551 20600515 1 18126276446513695713 20602899 9 15762501604024876284 20905425 154 18411134697865118512 21133665 82 18051139383012126932 21421861 104 18409169948080155169 21524375 3 17693093376400480329 23184049 29 18264199223476658105 23366157 5 18187926226781367937 23419403 2 17317281199806702946 23557571 272 17697595490042817846 23559900 14 18336816581014016243 23598288 3 17539989276845249955 25222932 49 17904478859724629391 298252 57 17338444809717851800 3091708 16 10077606251647906865 3411729 13 18267871773366785497 394222 165 18124593343176814131 497634 4 15404479367076342294 57527293 21 17915716735542234690 6138700 20 18338240483332774188 6669772 16 17979359986494444308 7364860 26 18337667632793531011 81228 2 17840592487736195473 9841814 1 18409735062676124307 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.7 5.67 5.23 1.83 4.69 8.5 0.98 -6.56 -0.56 -0.32 -0.54 -2.34 -1.41 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1123.799 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 1.49 11 0.03 12 0.08 13 0.08 14 -0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.16 20 -0.15 21 -0.15 22 0.08 23 -0.14 24 -0.15 25 0.54 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.45 4 -0.53 5 -0.65 6 -0.65 7 -0.57 8 -0.06 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 3 5 6 anion 6 10 13 16 19 23 25 rings 6 11 14 17 20 24 26 rings 6 2 8 9 10 12 13 rings 6 9 12 15 18 21 22 rings 26 0 0 0 0 0 0 0 1 3