52683193 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 16 8 8 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 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 17 17 18 19 19 20 20 21 21 22 16 17 6 7 8 9 16 18 6 8 23 24 25 26 9 10 27 28 11 12 13 14 29 14 30 15 31 32 16 33 18 19 20 21 34 22 35 22 36 37 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 13 10 31 15 33 16 2 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 -3.0893 2.4049 5.24 -2.4954 4.3778 3.3107 2.8332 4.9539 4.1642 1.8199 4.4728 2.1327 0.4161 3.4601 -0.5702 -1.9905 -4.3765 -3.8632 -5.742 -4.7502 -6.5982 -6.1109 3.96 5.1725 3.7516 2.7274 5.8976 4.2945 5.5039 1.359 0.1862 3.7067 -0.3121 -6.1296 -4.3802 -7.6588 -6.7918 -1.335 1.3709 0.446 0.287 2.7088 2.3362 0.0735 1.4894 -0.3558 -0.8638 -1.7032 -2.2092 -0.4718 -2.6271 -0.9706 -0.5875 -0.4229 0.3924 -0.4288 1.2309 0.4104 1.2302 3.381 3.2591 1.9851 3.2288 1.7656 1.1328 -2.0449 -2.9476 0.2921 -3.6729 -1.7212 -1.0663 1.8754 0.4211 1.8762 -1.3305 0.0062 -0.2488 0.5848 -0.4772 0.5405 0.1335 -1.1802 0.0382 0.3649 0.258 0.5568 0.4381 0.514 -0.3395 -0.2538 -0.6345 0.3786 -0.9614 1.0881 -0.2439 0.768 -1.2355 0.0395 1.4835 0.7931 -1.6638 -1.9833 0.2097 0.7545 1.1777 0.6721 -1.085 -1.7501 1.8805 -0.481 1.3153 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0323E1B900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.1015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10411042 1 17981047737292019066 10554248 39 18042414706456930781 10595046 47 18335423444031230519 10638233 991 18407759231669996277 10670039 82 16878209957085025601 10693767 8 18115298012585674822 10912923 1 18334017211656665251 12107183 9 17687180203066521171 12236239 1 18333734632783578183 12403259 415 17561089141675022927 12596602 18 18343580751184329523 12616971 3 18409739477438410631 12730499 353 18130783451955153890 12788726 201 17603857953419906953 13167372 99 18336263556640403537 13167823 11 18334019388973196591 13533116 47 18412828018522476619 13785724 45 17686334678319864678 13878862 14 18198646452135608669 13955234 65 17988369264434398202 14170010 4 18341898507025932074 14251764 75 17913760631774507180 14464042 87 18113614625116319336 14528608 73 18335140860583672981 15081414 286 18060700576474258660 15183329 4 17967529073828260013 15250474 111 18187944858302766239 1577012 14 18259985990015033569 17834072 33 18335706031241096495 17844677 252 18200594825447064789 18681886 176 17603591811682105602 19427546 62 18271805683942174274 20511986 3 18114758074090604385 20612939 158 18412826893325285026 21033648 144 18342749476789982279 21033648 29 17132125658118858895 21033650 10 15719936017163258715 21344244 78 18194985134624080234 22122407 14 18336814386423183817 221357 26 18412545448608706452 23081809 10 18186525419250878751 23522609 53 17968637377502258425 23559900 14 18334301984683313514 29717793 49 17894908551253575942 3004659 81 18041278859063321606 335352 9 18412822483301337598 34797466 226 15719398282709312457 397830 11 17703210833987309737 4073 2 18059288773442532195 44555599 121 18263922310547299233 474 4 18272089340498039796 497634 4 18339089190355766207 504579 68 18187656782245203575 5104073 3 18201723911871891194 542803 24 18334295379334341639 543358 83 18408885148751374914 543368 44 18334860459707735725 54446538 1 18335142020567799257 633830 44 18411985736781278670 8272917 22 18410009962000044670 90127 26 17775006846988803981 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.88 16.25 2.45 1.02 14.71 0.35 0.14 5.33 1.11 -4.18 -0.16 0.56 0.04 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 958.712 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.4 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 13 14 11 10 16 3 6 5 12 8 4 9 2 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.08 10 0.03 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.11 16 0.33 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 6 0.28 7 0.08 8 0.28 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 16 17 18 rings 6 17 18 19 20 21 22 rings 6 7 9 10 11 12 14 rings 7 2 3 5 6 7 8 9 rings 22 0 0 0 1 1 0 0 1 1