31315 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 8 8 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 2 2 3 3 4 4 4 5 5 5 5 6 6 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 7 23 38 24 39 7 10 25 6 7 8 9 10 11 13 15 14 16 12 17 26 18 27 19 28 20 29 21 30 22 31 18 32 33 23 34 24 35 23 36 24 37 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 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 -0.1006 -4.5664 4.7532 -0.1054 -0.0184 -0.0288 -0.0807 -1.2213 1.2434 -0.0791 -0.0124 -0.105 -1.1503 1.4865 -2.4154 2.1788 -0.038 -0.0831 -2.2748 2.6663 -3.54 3.3587 -3.4695 3.6024 -0.1452 -0.001 -0.144 -0.2548 0.7726 -2.5241 2.1063 -0.0287 -0.1041 -2.2096 2.8435 -4.4698 4.0897 -4.3382 4.7558 -0.0279 -2.8501 -2.6139 2.1115 0.2534 1.6122 0.7151 -0.5675 -0.5048 2.6384 1.9193 3.9751 -1.5438 -1.6919 -0.3571 -0.0256 3.2653 4.2848 -2.3107 -2.4006 -1.1241 -0.7343 -2.101 -1.9219 2.679 1.1439 4.7591 -1.7206 -2.0931 0.4082 0.901 3.5274 5.3238 -3.0634 -3.3254 -0.9528 -0.3529 -3.4756 -3.4087 -2.8845 0.8248 0.5111 -1.9301 -0.4068 0.2944 -1.9131 -0.0816 -0.1635 -0.6476 1.6477 -0.2996 0.9114 -0.8534 -0.7701 0.753 2.0267 1.0605 1.2162 -0.6269 -0.4654 0.9796 0.5277 0.2897 -2.7684 2.4069 -1.0473 1.4996 -1.5674 -1.5326 1.3014 3.0814 1.3781 1.9974 -1.1694 -1.0011 1.6877 1.5339 -0.0496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A5300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.5296 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.684 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17334779682602214174 1100329 8 18265897956273597393 11578080 2 17822556309352928829 12082328 90 18198349460634599822 12549972 3 17411881900730133282 12788726 201 17980178813018292443 13004483 165 18411417276258235754 13134695 92 18342167925496491623 13140716 1 18339928125410098195 13533116 47 18048606103952793387 13681431 1 18267038312749629786 13955234 65 17905338668963216035 14713325 29 18127129659321370442 14787075 74 17839721695886470821 14817 1 15943379890882428845 14863182 85 16817716176103224315 14955137 171 18054242191401705498 15131766 46 16054307433603970666 16945 1 18045227286574572580 17868525 174 18339092570478775033 17980427 23 17489592277240097977 17980427 26 17695063701174301213 19591789 44 17257093091514716752 20600515 1 18260839201863165030 20602899 9 17320961067308065214 21120745 212 18195275285297552036 23419403 2 17901071377950843165 23558518 356 17765433149689294918 23559900 14 17681269181538258031 283562 15 18263643974732674570 298252 57 15308631999992533420 3380486 145 18055602196922217694 35225 105 17620507643013252120 3729539 64 17830759890636973516 394222 165 17268930360748407939 404807 78 17679019297924078845 4340502 62 17045990720126786401 495365 180 17908144631374784627 497634 4 18116438042834343414 5845 1 18335717013076658266 5895379 119 16984667946241968257 59755656 520 17546161901159413110 6442390 28 17474684848918436393 6443956 14 18410578422232957003 7364860 26 18047759487792020839 77188 2 18411139159935004664 81228 2 18192724336173264426 84936 31 17908128129450758121 9981440 41 17123055645078671146 9999458 23 17690848177846105357 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.32 5.38 4.95 1.82 0.85 5.28 -0.74 -8.69 1.6 -0.58 1.68 -0.21 0.83 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1069.84 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.12 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.55 5 0.49 6 -0.14 7 0.57 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 5 4 5 6 7 10 rings 6 6 10 11 12 17 18 rings 6 8 13 15 19 21 23 rings 6 9 14 16 20 22 24 rings 24 0 0 0 0 0 0 0 1 6