41272348 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 49 8 8 7 7 7 7 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 1 3 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 21 21 22 23 23 24 24 25 25 26 10 20 7 8 9 27 10 13 40 18 20 45 15 19 10 28 29 11 30 31 12 32 33 34 35 36 37 38 39 14 16 15 17 20 21 41 22 42 19 23 24 22 43 44 25 46 26 47 26 48 49 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 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 49 -3.3734 2.2987 -4.1519 -1.1305 3.2469 1.763 -2.7635 -4.3378 -4.6436 -2.487 -5.7875 -3.7801 -0.4891 0.8799 1.7058 -1.2391 1.499 3.3172 2.5626 2.4503 -0.6202 0.7488 4.1204 2.6207 4.17 3.4203 -4.7604 -2.6345 -2.0722 -4.0792 -3.6492 -4.5524 -5.7061 -6.0362 -6.474 -5.9819 -3.8708 -2.7227 -4.1079 -0.5323 -2.3003 2.5662 -1.2028 1.231 3.7808 4.705 2.0437 4.7913 3.459 -1.2973 -1.6014 1.2775 -0.7522 0.3578 0.0302 1.0032 1.0818 2.6363 -0.4814 1.3265 3.7054 -1.9938 -2.0921 -0.8896 -3.1455 -3.342 1.3349 1.1636 -0.7585 -4.3956 -4.4938 2.4628 2.1474 3.4362 3.2794 0.5966 1.4072 1.5021 0.0391 1.7283 2.6668 2.7432 2.3914 0.8173 0.9378 3.7398 3.6171 4.6854 0.0518 -3.1595 -3.435 -5.2934 -5.4669 0.4938 2.5931 2.0375 4.3172 4.0382 -0.857 2.3137 -0.1102 -0.3959 1.5629 -0.7927 -0.5529 1.3749 -0.5463 -0.6264 1.7321 0.0868 -0.3807 -0.1325 0.1218 -0.6187 -0.1223 0.5668 -0.5936 1.441 -0.6084 -0.3601 0.7469 -1.5859 -0.2491 -1.4144 -0.5857 -1.5633 0.1344 1.588 1.9266 -1.6382 -0.3162 1.7655 1.0476 2.7381 1.1756 -0.1772 -0.2791 -0.2229 -0.8192 0.0624 -0.7939 -0.3537 2.4163 1.6534 -2.5008 -0.1176 -2.1906 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0275C41C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.1334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18122364384706448222 10937287 8 18411701010556282749 11135609 201 18201440349931282761 11640471 11 18116142466930898990 12107183 9 18336247025917676680 12173636 292 18196362834908697878 12788726 201 17981594181010628895 12978246 48 18335985362887403141 13583140 156 17313930932079211627 138480 1 17834675993907492173 13965767 371 18187918452621601996 14020679 6 17894911802655245554 14363568 33 18193281784605973718 14790565 3 18340494477516032169 14955137 171 18191311464217369202 151778 21 18339366270963675849 15420108 30 18335965537623637884 16988056 13 17906448822955293172 17818456 19 18121481704365050720 18785283 64 18265902358599108571 1979834 28 18261123937247684613 20739085 24 18120928413471643106 21133410 127 18114185168303843764 21864079 5 18410008827885890613 22149856 69 18201158751360356209 23558518 356 18336534027785022122 23559900 14 18047761391042593259 312425 83 13542455441663698345 474 4 18340197476179623519 5048184 11 18412546539361737309 5252454 2 18131354103132895225 550186 7 17911532205040536532 6287921 2 18338519625587881309 6700243 42 16902473086892330044 7808743 9 18196092368123206984 9849439 229 18271800246476557129 9981440 41 18409442626736853643 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.41 9.73 6.17 1.48 9.86 4.01 0.62 -13.54 2.61 -1.23 -1.63 -0.39 -0.34 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1074.529 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 105 71 77 13 72 88 30 99 31 85 10 96 64 25 104 59 60 39 58 6 33 49 89 47 45 11 28 26 21 107 37 51 17 70 61 74 103 12 69 50 83 98 32 95 34 5 22 63 62 79 43 38 92 9 93 100 20 65 40 53 102 90 97 81 82 2 35 16 75 15 54 36 94 19 91 101 86 14 7 46 80 76 57 42 56 66 18 109 87 23 78 106 4 48 108 67 73 52 84 3 55 24 29 44 41 8 68 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.57 13 0.12 14 0.09 15 0.36 16 -0.15 17 -0.15 18 0.12 19 0.18 2 -0.57 20 0.63 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.45 3 -0.96 4 -0.55 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 -0.63 7 0.56 8 0.5 9 0.5 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 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 6 13 14 16 17 21 22 rings 6 18 19 23 24 25 26 rings 6 5 6 15 18 19 20 rings 26 0 0 0 0 0 0 0 1 10