45527907 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 48 8 8 8 8 8 7 7 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 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 10 11 12 13 13 13 14 14 15 15 15 15 16 17 17 18 19 20 20 20 21 21 23 24 24 25 25 26 26 27 28 28 28 9 13 10 14 7 11 23 28 22 20 22 41 16 11 12 17 10 12 18 19 29 14 30 31 32 33 16 22 34 35 19 18 36 37 38 21 39 40 23 24 25 26 42 27 43 27 44 45 46 47 48 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 48 5.0558 7.2017 1.9126 -6.1596 -1.9957 -3.721 0.6003 3.3711 4.8857 5.9231 2.0534 3.6125 6.2695 7.4188 -1.4371 -0.0106 4.4006 5.6774 0.8574 -4.8016 -5.0718 -2.3924 -5.7385 -4.6481 -5.9816 -4.8912 -5.5579 -6.8329 2.8221 6.1258 6.4591 7.5356 8.3571 -1.7022 -1.6366 4.2475 6.4759 0.6354 -4.5608 -5.6933 -3.9512 -4.1262 -6.4927 -4.561 -5.7464 -6.1785 -7.7721 -7.0958 2.4092 0.819 -2.5932 0.0428 -1.2744 -1.6095 -3.0049 -0.7474 1.1128 0.3457 -1.3174 0.5614 2.9733 2.003 -2.0389 -1.9563 -1.5041 -0.9582 -0.865 -1.2287 0.2474 -1.5992 0.815 1.0529 2.1882 2.4262 2.9939 0.7064 1.1711 3.2255 3.9005 1.718 2.4535 -3.0669 -1.4126 -2.5251 -1.5572 0.1039 -1.5487 -1.7896 -1.8782 0.6259 2.6992 3.0536 4.0634 1.4243 1.1602 -0.0581 0.7232 -0.3613 -0.259 1.4336 -1.3787 0.1381 -0.0613 0.0408 0.3131 -0.2228 0.1829 0.4592 0.2191 0.411 0.8496 0.4973 -0.5196 -0.6536 0.6744 -0.741 -0.6927 -0.2625 0.3929 -1.7497 0.4218 -1.721 -0.6352 2.5015 0.8906 -0.8388 0.7688 1.4639 0.0728 1.1281 1.7285 -0.86 -1.0831 1.0974 -1.7617 -0.4387 1.0904 -2.602 1.2303 -2.5437 -0.614 3.0076 2.167 3.2402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B6B36300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.8604 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.791 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040154011602405579 10369192 42 17917720110885287823 10554248 39 17346606227318443286 10930396 42 16587745305784013149 11135609 201 18334856130475764403 11200772 48 12535358849061634683 11393246 34 9583525312822965649 11456790 92 18187076218994989154 11963148 33 10087656883771090004 12342043 65 12677739127952745815 13690498 29 17344614062736728023 14347329 18 18410563007220350520 14394314 77 18340489963817406961 14556957 393 16702034088096031960 14848178 5 9655283857178882959 15183329 4 17918272039192647267 15510800 12 10951755413807059389 15519825 34 15719684263534186529 15604295 49 18124028195129740312 17686467 74 18335986476248836139 19438510 23 18114178627109641139 20058555 10 18409445877769140317 2026 5 9151163243749288449 20281389 69 18333448729199797675 20691028 202 18269553854406589985 21033648 29 18338790243393689434 21307412 95 11312053232783560697 21424621 283 18187364333252855530 21781051 124 11602813550994824472 2748736 6 18337941355365042452 2838139 119 18410004429681149926 312425 54 10809613780066872263 3418910 222 17535760915996983007 3610482 184 16415203313659422411 392239 28 14707216504621129303 437815 12 10159695798198818015 5104073 3 17603578595556377811 5718773 13 9223229641609446500 59682541 35 18113911468213541123 636775 72 18265890440455414704 636775 8 8646229086176689168 6697151 62 17249464203406980987 8863177 126 9295291655648562086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.92 22.88 3.43 1.37 6.67 0.92 0.27 18.93 2.46 0.56 -0.25 -3.15 0.4 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1171.497 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.6 Conformer RMSD 7 2010.05.05 1.2 Diverse Conformer ID List 6 2012.02.08 1 80 84 27 3 81 8 54 68 48 16 20 75 44 22 49 37 53 76 91 66 45 90 21 28 23 50 77 61 85 17 59 56 7 58 64 46 96 83 2 39 69 41 47 36 6 40 62 87 63 51 78 18 88 34 29 72 43 35 15 93 74 52 12 25 26 82 95 38 19 71 67 70 13 9 5 14 31 92 11 89 33 4 94 57 73 30 24 60 86 10 55 42 65 32 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.36 10 0.08 11 0.09 12 -0.15 13 0.28 14 0.28 15 0.24 16 0.11 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.44 21 -0.14 22 0.57 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.02 36 0.15 37 0.15 38 0.15 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.73 7 -0.41 8 0.05 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 7 11 16 19 rings 6 1 2 9 10 13 14 rings 6 21 23 24 25 26 27 rings 6 8 9 10 12 17 18 rings 28 0 0 0 0 0 0 0 1 2