7428251 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 8 7 7 6 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 6 7 12 14 8 9 12 13 16 19 8 10 28 9 11 29 30 31 32 33 34 35 36 37 38 39 14 14 15 17 18 17 20 40 23 24 21 41 22 42 22 43 44 25 45 26 46 27 47 27 48 49 1 1 2 2 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 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 1 8 10 28 1 1 7 1 11 9 29 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 37 38 39 40 41 42 43 44 45 46 47 48 49 2.8673 1.3918 -0.9224 1.5935 -2.5901 3.4199 1.4344 3.0426 0.9776 4.9299 0.9368 0.9243 -1.381 -0.5429 -1.1094 -3.1072 -2.2044 0.0825 -3.255 -4.3768 -4.4511 -5.021 0.1158 1.2073 1.2737 2.3653 2.3986 3.0293 1.0602 3.4674 3.4216 -0.1123 1.3193 5.4099 5.3539 5.1848 1.3347 -0.1562 1.2821 -2.3251 -2.7949 -4.8137 -5.0024 -5.988 -0.7519 1.1935 1.2999 3.2408 3.3004 -2.8084 1.1407 -0.5302 -1.0248 -0.2296 -1.4991 -2.789 -0.9813 -2.3162 -1.602 -4.1975 0.0695 0.3393 -0.0725 1.3202 0.4062 1.367 2.1214 -1.2602 -0.0314 -1.669 -1.0258 3.3216 1.6989 4.0992 2.4765 3.6767 -0.8372 -2.1113 -1.6232 0.0341 -2.2775 -3.0125 -0.627 -2.3016 -1.9899 -4.9131 -4.2451 -4.5276 2.0279 -1.7224 0.4393 -2.4683 -1.3742 3.6651 0.771 5.0333 2.1473 4.2818 -0.8422 1.8049 2.6607 0.9173 0.1896 -0.6478 -0.7819 0.7401 0.5997 -0.8038 -1.0725 1.442 0.4707 1.5877 -0.4408 -0.935 -1.3376 -0.4388 0.8546 -1.412 0.4012 -0.7714 0.2711 -1.1473 0.2728 -1.1457 -0.4355 -1.4294 -1.56 1.5216 0.8952 0.6474 1.3755 -0.6764 -0.0752 -1.796 -0.3446 -1.0516 -2.0582 -2.1858 1.7171 -2.2861 0.8811 -1.1179 0.8293 -1.7137 0.8262 -1.6976 -0.4339 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0071589B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.7141 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 14078222100075244277 11488393 25 18191319357844909850 11578080 2 17487596555808296208 12422481 6 17973984439612312736 12553582 1 18264487274074692049 12788726 201 17832138325407899705 13149001 5 17894920641269899219 13681431 1 18410291389278349773 13911987 19 18263103092647897806 14659021 117 17471286254451649178 15475509 8 18052813647073029485 15664445 248 18337945684470329323 17492 54 18188507851479277126 1813 80 17988093200625363087 19930381 70 18410580582601104212 20028762 73 17039802132051731427 20600515 1 17320656588471238369 20645477 70 18262786497680954605 20691752 17 16081355380807774485 20775438 99 17975961382910214935 20905425 154 17822838900963132809 23419403 2 17606645176752195068 23557571 272 17976519642779486762 23559900 14 18338504301366348981 238 59 18264215883676041052 3298306 158 18044943617286740452 38695281 34 18194959883973191397 4280585 95 18335128748955597090 46194498 28 18335691785193291663 463206 1 18411141371933177551 5262128 65 18262236625391350233 57527585 103 16955674803580115690 6287921 2 18270392918536554139 6443956 14 18410852131671296229 6669772 16 18052826037816327660 7364860 26 18336538430083646397 81228 2 17833257636808627705 84936 31 18200015373992123145 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 7.31 4.82 1.63 5.56 1.1 -0.65 -4.08 2.51 -5.02 1.35 0.22 -0.18 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1161.872 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 39 18 21 30 9 37 7 4 35 2 27 3 19 20 6 10 12 33 11 14 38 5 15 31 36 28 29 40 26 41 22 17 13 24 16 23 32 25 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.56 12 0.63 13 -0.24 14 0.65 15 -0.05 16 -0.2 17 -0.15 18 0.05 19 -0.18 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 6 0.28 7 0.28 8 0.3 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 5 13 15 16 17 rings 6 1 4 6 7 8 9 rings 6 18 23 24 25 26 27 rings 6 5 16 19 20 21 22 rings 27 2 2 0 0 0 0 0 1 1