5522 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 21 17 7 10 25 6 9 16 9 13 14 8 11 9 14 12 23 24 13 17 15 26 27 18 28 19 29 30 20 31 32 33 34 35 36 37 38 39 40 41 22 42 43 44 45 46 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 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 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 40 41 42 43 44 45 46 2.1483 1.9385 1.0835 -3.4551 -2.2158 -3.2594 0.011 -1.3 -2.3173 1.0856 0.1634 2.5096 -0.9459 -1.9468 3.3857 -4.7833 1.4832 -0.7805 4.777 -5.0728 3.459 4.0323 0.6394 0.5219 1.8261 2.9702 2.4674 -1.5495 2.9196 3.4795 -4.8792 -5.4997 -1.7414 -0.3922 -0.1046 5.3862 4.7293 5.2833 -4.9894 -6.0862 -4.3697 4.0991 3.3961 5.0359 3.3909 4.0832 1.8093 1.9893 -1.1737 -0.6226 1.4509 -1.9503 -0.3246 -0.8051 0.1111 -2.5728 1.0724 -3.1212 1.8798 -2.0556 -2.4296 -0.1153 1.6629 3.3674 -3.0416 0.0248 2.3815 2.4629 -2.7307 -3.1445 -0.8324 -3.0083 -4.1966 -3.0515 -2.5147 -1.3608 0.8532 -0.8 3.8629 3.739 3.6612 -2.5341 -4.1038 -2.9463 -0.9403 0.4074 0.7164 1.7518 3.3851 2.897 3.0733 1.4674 0.4915 -1.7938 -0.7528 0.0576 -0.0637 -0.0358 -0.5289 -0.3234 -0.1062 -0.3992 -0.4922 -0.3684 -0.264 -0.2678 0.6794 0.3099 -0.6929 -0.2253 0.7312 1.7945 0.4257 1.8245 0.5897 -1.1438 -1.3537 -1.3579 -0.1563 -0.3863 1.668 0.456 -0.1926 -0.1578 -0.0468 -1.1789 0.5842 1.4856 0.9915 -0.2348 2.3055 1.9495 2.2706 -0.202 -0.0094 1.8113 2.4688 2.2779 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000159200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.8233 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410864286755473303 1100329 8 17836368146571681025 11132069 177 18266742561708172965 11578080 2 17314497150565848190 11680986 33 18264197033091206213 12553582 1 18266753397821256687 12839892 36 18049151460780737954 13140716 1 18411142437454500507 14022349 108 18411983571985613386 14178342 30 18126008406320916859 14739800 52 17489588982673264793 14790565 3 17977111480388431764 15420108 30 17988077910663413799 15475509 35 17386306319606617315 1813 80 17385721374924776996 20028762 73 17263289930132997910 20510252 161 16971104065732242662 20600515 1 17690287002172808468 20642791 268 17702110166454401915 20739085 24 18121249557082901593 20905425 154 18341058449523477196 21421861 104 18336844008215907592 22182313 1 18187639168479145661 2297311 6 18052266094398483878 23366157 5 18114189661054697542 23419403 2 18043510768651215006 23557571 272 17910403792720672462 23559900 14 18334294249399104046 25147074 1 18130785698808761535 2748010 2 18336551504396625549 350125 39 18266467516181472821 352729 6 16968016636733905407 43471831 8 18265891539713146326 5104073 3 18341069458178999339 58807428 26 18268145538312755920 59755656 215 18408885152851092316 69474 34 18340484443918540827 7364860 26 18413110558603623438 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 421.09 8.46 4.4 1.19 2.37 0.19 -0.32 -3.22 -4.79 -5.54 -0.19 -0.28 0.53 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 871.92 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 243.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 45 57 52 55 36 13 25 31 5 37 28 18 49 40 54 26 53 43 32 48 44 19 11 17 35 16 24 50 27 33 42 34 14 9 29 23 39 46 41 51 20 21 22 38 56 12 47 4 8 7 15 3 2 10 6 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 10 0.37 11 0.09 13 0.17 14 0.14 16 0.26 17 0.63 18 0.14 2 -0.57 21 0.28 25 0.4 28 0.15 3 -0.87 4 0.31 5 -0.57 6 -0.71 7 0.1 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 6 acceptor 3 4 5 9 cation 5 4 6 8 9 14 rings 6 5 7 8 9 11 13 rings 22 0 0 0 0 0 0 0 1 17