24866842 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 8 8 8 8 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 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 12 18 7 19 13 20 9 30 6 8 11 7 21 10 9 22 10 23 18 24 14 15 16 17 16 25 17 26 27 28 29 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 11 5 24 18 29 1 2 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 -1.1929 3.8391 -5.9884 5.8265 2.4415 2.5399 3.7428 3.5458 4.7487 4.8472 1.1873 -2.3839 -4.8067 -3.0262 -2.9532 -4.2375 -4.1648 -0.0469 2.6717 -6.5899 1.668 3.4733 5.7847 1.2715 -2.5879 -2.459 -4.6821 -4.6034 -0.2249 5.5813 2.9273 2.3801 1.8502 -7.5204 -6.8621 -5.9603 -1.5355 2.634 0.9941 -1.6431 -0.7329 0.6585 1.2764 -1.5063 -0.8886 0.5028 -1.3771 -0.909 0.3692 -1.1082 -0.0708 -0.4692 0.5684 -0.8736 3.3637 0.7471 1.2282 -2.5919 0.9843 -2.3655 -1.7608 0.0884 -0.6681 1.2203 0.0886 -2.5832 4.4274 3.1535 3.2019 1.3231 -0.3073 1.1077 0.7471 -0.0763 -0.2962 -0.8118 0.2366 0.2513 -0.0909 -0.1206 -0.463 -0.4483 0.5935 0.4888 -0.0385 -0.7334 1.4475 -0.997 1.1838 0.395 0.2987 -1.5661 0.553 -0.1351 -0.7151 1.0406 -1.4837 2.4021 -1.9661 1.9343 -0.0682 -0.7679 0.2504 1.3334 -0.4075 -1.6006 -1.6842 -2.3866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B701A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 77.5417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18261110803184478099 10763959 59 18259987050160072429 11089746 13 18334853905086430115 11595378 159 14056987313348711431 12403259 415 18040724700717921643 12616971 3 17917445227928788355 13402501 40 18113613469785992869 1420 369 10303818695951843465 14252887 29 10519993660167736226 14528608 73 18409724080354953927 14848178 96 18337391672571165760 14863182 85 10087640421107755440 15003188 100 18334852857515278301 15183329 4 18201160962208502670 17844677 252 18340216275035278371 17959699 21 18410571795140376921 18186145 218 18040999578814854114 18335252 114 18338790114238864909 193927 3 12895074063275410483 19489759 90 16128374840091485299 20554085 129 16009015187028675697 20612939 158 18412548721320849896 20645477 56 17821728321652988963 21033648 29 17603585261302954753 212916 134 16153421749584883137 21315763 76 18413105078235994464 21478907 32 18050293557969466282 21503847 285 18408042922722984472 21860390 5 18270691969020886348 221357 26 18409728418076815684 22224240 67 8646474195232508190 22289505 5 18409451388781542460 23402655 69 18341898532474047286 23559900 14 18272366494795816338 2838139 119 18337387142003037269 29717793 49 17632581526422095878 3004659 81 17988639670942574762 4340502 62 7997680983800269902 44317340 157 18201155572261591689 465052 167 12247682630933095358 474 4 18410856585478379867 54076057 255 16153723020007871862 5758199 1 10881697818925543950 633830 44 18262230122837686050 9971528 1 18272933813347928594 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 388.11 15.47 2.32 1.12 9.84 2.06 0 2.86 5.51 -3.53 -0.07 1.52 -0.03 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 824.269 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 216.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 27 26 18 11 4 25 8 15 16 9 24 17 3 7 22 6 5 23 2 13 10 14 19 12 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.16 10 -0.15 11 -0.18 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.07 19 0.28 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.45 4 -0.53 5 0.03 6 -0.15 7 0.08 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 12 13 14 15 16 17 rings 6 5 6 7 8 9 10 rings 20 0 0 0 1 1 0 0 1 3