23573 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 8 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 3 4 14 22 43 5 7 8 6 10 11 6 12 13 9 23 24 15 16 14 25 26 27 28 29 30 31 32 17 33 18 34 35 36 19 37 20 38 18 39 40 21 41 21 42 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 3 1 5 7 8 3 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 -0.1922 4.6576 -0.0478 -1.4776 -1.3953 -2.2188 1.028 0.3357 2.3429 -1.2275 -2.1574 -1.8523 -3.5199 3.4166 1.0262 -0.0049 -3.1606 -3.991 1.3764 0.3456 1.0362 5.6801 1.188 0.6926 2.1931 2.7114 -0.5863 -0.705 -2.1619 -2.3595 -1.5135 -3.1116 -1.2135 -4.162 3.5856 3.062 1.2905 -0.542 -3.5375 -5.0063 1.9099 0.0804 4.9904 1.3078 5.9182 6.5974 5.3685 0.6473 1.6871 0.0503 1.3081 0.2507 0.9723 0.8869 -1.4226 0.8814 2.8097 0.7543 -0.1554 1.295 1.6858 -2.0621 -2.1248 0.1614 0.8816 -3.4064 -3.469 -4.1097 2.4782 0.5649 1.9312 1.3142 -0.1393 3.0165 3.2112 3.3684 -0.3183 0.8759 1.2546 -0.7074 1.8598 1.252 2.7145 -1.5565 -1.6593 -0.1502 1.1232 -3.907 -4.0173 0.7302 -5.1567 2.0734 2.4682 3.5225 1.2857 0.0592 -0.0418 1.4341 -0.6725 0.1838 -0.7533 0.0972 0.0244 1.5738 2.6853 -1.9192 -0.1746 -0.7064 -0.9315 1.2526 -2.2899 -1.4212 -0.8048 1.3792 0.3505 -0.6106 -1.7887 -0.8243 1.0216 0.1732 2.4383 0.6981 1.6939 2.5902 3.5637 2.8835 -2.6004 0.493 -1.6996 -0.8442 -1.854 2.0712 -3.2602 -1.7231 -1.6076 2.2785 0.1742 0.4486 -1.5997 -0.0136 -0.716 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005C1500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.1709 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18187651353364512188 10756046 70 17553771659669007361 11315181 36 17916308411165268300 11578080 2 17099781186899109629 12035759 4 17987512624099739668 121448 382 18270120239642270700 12160290 23 17904510706579328414 12293681 160 18131062774916164728 12592029 89 18114728353043269866 12788726 201 17829874792245111674 13004483 165 17324931842257323754 13149001 5 17766541822361415908 133893 2 18192708938968638090 13583140 156 17688339809861346073 15219462 58 17831340166335037513 16945 1 18054531122125013979 17980427 26 18052568506738459648 1813 80 17693925303034134679 18915476 22 18261114011377147131 19765921 60 18411688898758849589 20361792 2 17616805536055563679 21330990 113 16249695343874059713 22112679 90 17478049354430898078 22907989 373 17830751107069397028 23419403 2 17909029548602806798 244849 19 17534076176953703497 266924 1 18058725784913266133 298252 57 17605811793855861788 394222 165 18264754498344860603 4340502 62 18335155176284631817 4409770 3 18048595121040597334 474 4 18339077086678722958 59755656 520 18337963388795132348 6992083 37 17050206269033835315 81228 2 17759260865368780402 9981440 41 18335417958936455680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.9 6.58 4.24 2.05 6.69 4.78 -0.43 -7.89 2.87 4.45 -1.09 -2.16 -0.24 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.616 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 10 6 8 2 7 13 4 5 9 11 1 12 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 12 -0.15 13 -0.15 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 0.27 3 0.57 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 0.42 40 0.15 41 0.15 42 0.15 43 0.36 44 0.15 5 -0.14 6 -0.14 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 2 donor 3 4 10 11 hydrophobe 5 1 3 4 5 6 rings 6 5 6 12 13 17 18 rings 6 8 15 16 19 20 21 rings 22 1 0 1 0 0 0 0 1 1