16018639 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 16 8 8 7 7 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 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 25 26 27 28 28 28 12 13 10 14 7 9 10 14 18 36 12 22 8 29 30 14 31 32 12 15 11 13 16 17 19 33 20 34 21 35 23 24 22 37 21 38 39 40 26 41 27 42 26 27 28 43 44 45 46 47 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 2 1 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 43 44 45 46 47 1.0911 1.633 -1.3008 1.4823 -2.4931 1.6122 0.8658 -0.5695 1.6349 1.9096 2.8424 1.504 2.5511 -1.4841 1.8563 4.0163 3.4432 -3.5329 1.9744 4.9026 4.6152 1.8495 -4.4525 -3.6086 -5.5679 -5.4773 -4.6335 -6.6639 0.8604 1.4797 -0.6024 -0.9924 1.9795 4.2515 3.2413 -2.5081 2.1619 5.813 5.3032 1.9339 -4.3908 -2.9254 -6.1981 -4.6935 -6.3407 -7.5617 -6.9509 0.606 1.4155 0.6092 -0.6522 -1.0261 -1.9014 -1.2524 -1.6881 -1.5061 0.6853 1.2727 -1.0724 1.3544 -0.5492 -2.8823 1.8542 2.0107 -0.2833 -3.7446 2.4992 2.5791 -3.2072 -0.9371 1.082 1.1709 -0.2047 1.8143 1.9537 -0.5295 -2.0791 -2.4983 -2.0941 -3.323 1.8119 2.0818 -2.0233 -4.8023 2.9443 3.0835 -3.8294 -2.008 1.6514 -0.7171 2.8861 2.3205 1.3406 2.8108 -1.6728 2.3038 2.082 1.2327 0.8911 -2.3109 2.4205 2.1602 0.0867 1.3479 0.3608 -1.2381 -1.0022 1.7235 0.2693 0.8612 -1.86 0.2831 -0.8155 -0.0003 -1.3599 -2.0771 -0.52 0.5037 -0.9071 -1.1194 -0.0956 -1.5476 3.2448 2.7911 1.4247 3.0874 1.2536 1.922 -2.9264 0.689 -0.671 0.3903 -2.032 -2.9614 -0.6924 1.1161 -1.7512 0.075 -2.5268 -1.6813 -0.9289 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F46CCF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.9868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17313652798972165870 10928967 22 12967132675316053637 11069576 57 17345472579032227143 11720765 8 18047472214641570630 12166972 35 17629764470421582415 12422481 6 14490733702956439460 12633257 1 16588575534717973356 12788726 201 16055498071383631859 13383661 66 16053500524854778271 13965767 371 16226040106931671071 14251764 30 10375611298955871564 14950920 106 8070021199645205317 15163728 17 18115042903584186948 19752476 56 18187366489426469741 20197701 30 18200597020491967870 20739085 24 12540691570265201350 21033648 29 14274272857338802581 21304303 282 17411023517044882426 21304303 94 14979380885244558117 21860390 5 18260544502729103230 22393880 68 17560231552601433349 23419403 2 17980175515058448490 23559900 14 18058721382962379255 238 59 18130518516802340042 25222932 49 16126648662797001023 2838139 119 18189329246241256108 312425 83 18340205164392454461 3472631 163 17967807267586989829 376196 1 18188770681465177856 404807 78 17981595285250078727 44802255 64 17905634420880476908 46194498 28 18338514115266244351 469060 322 17764607794826277567 474 4 17530674416810189193 5081480 168 17974881409066504309 508180 173 17465388516986921797 513532 50 18041278772894853071 57359948 33 17986653893504586597 57527573 199 17023188253219901772 7970288 3 12895357702984873261 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 11.6 3.65 2.46 19.35 1.94 0.4 -10.92 -4.9 -4.12 -1.58 -0.99 0.78 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 13 21 7 5 32 3 36 12 25 39 2 27 11 34 20 22 41 28 38 23 31 42 14 4 6 18 29 10 43 44 19 33 16 15 35 17 8 37 40 26 30 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.2 10 0.54 11 0.09 12 0.41 13 0.1 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.62 7 0.3 8 0.06 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 11 13 16 17 20 21 rings 6 18 23 24 25 26 27 rings 6 6 9 12 15 19 22 rings 7 1 4 9 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 2