24001488 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 8 7 7 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 2 2 2 3 3 4 4 4 4 5 6 6 6 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 7 7 9 25 5 10 5 6 7 22 8 11 23 24 12 13 10 14 15 21 26 18 27 19 28 16 29 17 30 17 31 32 20 33 20 34 35 36 37 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 4 5 6 7 22 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 0.4423 1.8469 0.0147 -0.2193 -0.7331 0.3959 0.6978 -2.2105 2.2636 1.4155 0.5191 -3.0575 -2.7441 3.6474 1.998 4.2004 3.3741 -4.4381 -4.1247 -4.9717 1.6833 -1.075 -0.2426 1.3712 2.5155 -0.3983 -2.6823 -2.1061 4.3158 1.3628 5.2718 3.7921 -5.0976 -4.5406 -6.0466 1.7064 2.6269 2.237 0.6315 -1.2712 1.1915 -0.2233 1.7312 1.374 -0.4363 -0.4502 -1.265 3.2228 0.5608 -1.6328 -0.7114 -2.2884 -1.7287 -2.5134 0.3615 -1.8321 -0.835 3.8776 1.8297 1.4696 1.2797 0.9433 3.8005 1.4901 -2.4214 -0.1006 -2.9433 -1.9038 -3.3121 1.134 -2.763 -0.9909 4.9615 3.3501 2.1584 1.3867 -0.152 0.1223 -0.0312 -1.1673 1.312 -0.0358 0.5883 -0.1769 -1.1268 -0.5195 0.4434 0.6055 -0.9504 -0.1688 -0.9583 -0.524 0.4386 -0.0451 -1.199 0.3787 -2.0207 -1.3767 2.0874 -1.0469 -0.937 0.8332 1.21 -1.5451 -0.1549 -1.5634 -0.9087 0.813 -0.0504 -1.1706 -1.2845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016E3BD000000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.7126 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.531 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 15721323596357746716 116883 192 18336262332274095837 11833330 49 18042967558557565028 12422481 6 18121185888392994696 12592029 89 17900832848605631320 12617007 42 18261108582206364045 12788726 201 17751924610160532040 13134695 92 17989198253082879305 13533116 47 18129380566056346627 13544653 18 18202000984543928967 13681431 1 18336558186806464544 15238133 3 17773620272953911529 15502722 9 18118130388027488869 15664445 248 18260548905476737304 16945 1 17973718082735509666 17357779 13 18269822134578583453 17492 54 18043552671000994524 1813 80 18335708204151397004 18785283 64 18116724112682028061 20600515 1 18341061709050493055 21033648 29 17988062419132907371 21285901 2 18197494013430457383 21304303 282 16743913159090430348 221490 88 18116442616441639795 23352939 185 18410584972327089204 23366157 5 17751080416963409885 23419403 2 18127667410105748916 23557571 272 18190456069992854902 23559900 14 18335696183192284111 2748010 2 18267000826285541900 298252 57 17322398554265982488 314173 41 18334296457097099275 38695281 34 17977105978956864028 46194498 28 18260829353966781631 6442390 28 17113258841355677940 6443956 14 18272651242437080723 7364860 26 18191308375792764829 81228 2 17980218399536661379 9709674 26 18189898793818455667 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 416.34 7.71 3.63 1.3 6.58 3.44 -0.41 -5.93 0.56 -2.77 1.36 -0.67 0.77 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 903.435 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 10 7 11 15 3 9 6 12 14 13 2 8 5 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.18 11 -0.29 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 -0.55 20 -0.15 21 -0.3 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.12 5 0.3 6 0.14 7 0.57 8 0.09 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 6 8 12 13 18 19 20 rings 6 9 10 14 15 16 17 rings 7 2 3 4 5 7 9 10 rings 21 1 0 1 0 0 0 0 1 5