122056 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 53 8 8 8 8 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 2 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 20 20 19 12 16 15 34 15 21 35 8 29 30 8 9 22 23 15 24 10 11 13 25 14 26 13 14 27 28 17 18 19 31 20 32 21 21 33 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 8 6 7 15 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 2.8868 1.6691 -2.6556 -4.6311 5.3313 -5.6411 -3.8066 -4.1991 -2.3397 -1.4391 -1.9259 0.348 -0.0855 -0.5723 -3.8778 2.5825 2.3451 3.709 3.2653 4.6292 4.4074 -4.0642 -4.3842 -3.7052 -1.7673 -2.6345 0.6051 -0.2403 -5.9004 -6.1371 1.4685 3.8823 5.514 -2.4605 6.0476 3.0017 -2.092 2.2081 2.2318 1.9819 0.4574 -0.8322 0.4456 -1.1693 -0.6632 -1.9785 -1.7889 -0.9752 -2.2904 1.7013 -1.062 0.147 -1.2693 1.1842 -0.2323 0.9945 -0.7481 -1.6901 0.5088 -0.0351 -2.3716 -0.5896 -2.9236 -0.3466 0.3413 0.2884 -2.2237 -0.396 3.0254 1.6551 1.5021 0.2169 -0.0203 -1.1349 -0.4093 0.6987 -0.2944 0.4636 -0.1572 -1.0794 0.8878 0.0938 -0.9529 1.0142 -0.3285 0.0667 0.6951 -0.7087 0.5428 -0.8611 -0.2353 -1.3591 0.0777 1.4401 -1.9024 1.611 -1.6982 1.8325 1.2696 -0.1848 1.322 -1.1968 -1.4708 -0.5263 -0.9802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DCC800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.3601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.803 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18410007715251977317 11595378 159 16950555554513211821 12363563 72 11455888104622029430 12403259 415 18261680268571444101 12596602 18 15864362375535332553 12769317 202 18340761555345180586 13402501 40 18410856555461451508 13878862 14 17681809853480205773 14466204 15 18339914906133783546 14787075 74 18410291415754762619 14848178 5 9007050254089201453 14848178 96 18336539434963432589 14931854 50 18272651199424909788 15209294 21 18114464483264365943 15210252 30 18335146436037545804 15238133 3 18336817620617290842 15295992 7 18409166636381002746 17868525 174 17682101189311580298 21033648 29 18260823791831658913 21475661 188 18410848875996421360 21652331 79 18410293588675865885 21864079 5 18339909511042962240 221357 26 18201721738612923460 22289505 5 18273500070352327740 23227448 37 18341328976697232103 23402655 69 18131635616711557222 23557571 272 17971477552858636794 23559900 14 18199182889129700290 26918003 58 11386633144380523310 2838139 119 18201146685636964325 4028521 119 18413389821772156507 474 4 18260267473017228583 5104073 3 17968095343649178554 633830 44 18409722937466801350 6442390 28 18187088342670073130 76465 3 10303821964474878614 7808743 9 18188493609193747236 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.65 11.32 3.16 1.16 2.8 1.7 -0.1 6.81 1.57 -0.58 -0.75 -0.07 0.18 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 867.022 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 33 30 27 12 11 43 8 55 19 31 52 47 3 49 29 32 46 2 24 48 14 34 10 23 7 44 41 42 37 50 35 54 17 26 4 22 36 9 5 39 28 20 21 53 6 40 15 13 45 38 51 25 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.66 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.17 20 -0.15 21 0.08 25 0.15 26 0.15 27 0.15 28 0.15 29 0.36 3 -0.65 30 0.36 31 0.15 32 0.15 33 0.15 34 0.5 35 0.45 4 -0.57 5 -0.53 6 -0.99 7 0.14 8 0.33 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 15 anion 6 16 17 18 19 20 21 rings 6 9 10 11 12 13 14 rings 21 1 1 0 0 0 0 0 1 3