44221318 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 8 8 7 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 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 22 10 11 17 5 6 9 21 22 7 23 24 8 25 26 8 27 28 29 30 10 31 32 33 34 12 13 15 35 16 36 15 16 17 37 38 18 19 20 21 39 22 40 41 42 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 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 -2.1486 4.1735 -5.1296 5.2296 -6.5401 -4.7825 -7.147 -5.9912 -4.2845 -2.9456 -0.79 -0.2111 0.0136 1.9752 1.1715 1.3962 3.4168 4.049 3.4218 5.2659 4.0478 5.8094 -6.6722 -7.0082 -3.8685 -4.6665 -7.9604 -7.5526 -5.8326 -6.1922 -4.7611 -4.1436 -2.4605 -3.0921 -0.797 -0.4321 1.6097 2.0115 2.4783 5.7849 3.6012 6.7561 -1.8136 -2.0609 0.3205 2.7973 0.1221 1.6188 1.494 2.4773 -0.7537 -0.7627 -1.6356 -0.8695 -2.2204 -1.2733 -0.6883 -2.0392 -1.0837 0.2678 1.2914 0.5074 2.5268 1.7777 -0.1525 -0.6468 2.0417 1.5653 1.709 1.5583 3.0161 3.2177 -1.7252 -0.7067 0.2097 -0.9313 -0.4214 -2.8175 -0.0979 -2.4985 1.151 -0.2621 3.3576 2.0165 0.0601 -0.1727 -0.2506 0.152 0.0818 0.3265 -0.1729 -0.0155 0.2495 -0.4705 0.0272 -0.9847 1.0058 -0.039 -1.0177 0.9727 -0.0737 0.0064 0.7079 -0.6224 0.7502 -0.5204 1.1363 -0.541 -0.1012 1.4167 0.5275 -1.1894 -0.9571 0.7654 0.0597 1.3375 -0.3192 -1.5444 -1.7817 1.7966 -1.8185 1.7421 1.2236 -1.1838 1.2865 -0.9939 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2C38600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.2851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17530686519790528685 10006869 2 18336253536091220925 10411042 1 17762055441997218866 10674148 151 18260830424126112848 11069576 57 14978855190053754396 11070050 100 17023179409797382794 11089746 13 18410570644020810023 11991303 11 16988554741357994575 12596602 18 18113618972071232555 12633257 1 15502384447668586379 13167372 99 18411980230506084930 13551218 46 8214139660269934129 13685833 64 9079116661378701029 13878862 14 18265313071652702788 13955234 65 17968933063792892363 14211702 104 9079112289260691005 14251764 30 10663821858344211921 14347332 77 9943814382804158619 14739800 52 18336255774132919473 14848178 5 8646497314191967393 14931854 50 18059868272269052024 15142526 21 18260827120415314211 15183329 4 17203614783012283753 15419008 145 18189039916328680240 15475509 35 15575263274008564186 15475509 84 17683229283804059016 15510800 12 9655301487740785972 15519825 34 16588605222433744625 17959699 21 18341894103766594907 18335252 114 18272929393357017820 1979834 28 13984658122769637256 20058555 10 18409446952138971589 20281389 69 18334576811514152301 20567600 247 8214139642831692757 21033648 29 18336543940652814040 21033650 10 14189033162798692643 21304253 335 18334581256193452469 21315764 268 18263640680481812637 21475661 188 18338233885693159024 21585482 111 18188489069271722637 21641784 216 16200160859062636571 22289505 5 18202849864019512236 22849339 104 14907886237387272757 22956985 138 8124187656440696478 270888 7 18410291449407710040 2748736 6 18336818771141589677 2838139 119 18271801362809026292 2916195 48 18408887356359231875 3014063 24 8358258129500292057 33382 64 7925911491071828135 3472631 163 18342457041188600831 34797466 226 17989495108696147463 4073 2 18113905995566025443 5104073 3 17967529090512530699 56616090 13 18340763853321800826 59682541 52 17632311042677997150 633830 44 18411129238635008158 636775 72 18051409867003808272 7808743 9 18411694418097961971 9658208 31 17895771663386693434 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.05 17.86 3.03 0.9 20.59 1.06 -0.01 15.39 0.79 -1.75 -0.6 -0.39 -0.14 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 919.656 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 65 20 28 74 69 89 114 90 44 36 98 51 47 92 41 9 77 76 24 62 30 115 73 72 16 3 18 42 50 84 97 63 79 94 93 64 91 99 35 87 4 58 31 102 66 45 26 56 68 23 53 109 10 37 17 101 61 57 80 81 46 2 116 118 59 43 39 32 113 25 19 6 15 104 48 38 7 108 71 49 33 75 88 52 13 96 95 60 54 111 8 78 29 117 83 67 100 40 14 21 11 70 110 85 12 103 27 107 106 105 82 22 5 86 112 34 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.28 11 0.08 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.4 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 0.16 3 -0.81 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 0.27 6 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 5 3 5 6 7 8 rings 6 11 12 13 14 15 16 rings 6 4 18 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 1