447083 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 8 8 8 8 9 9 10 10 11 12 14 14 14 7 11 13 24 13 15 25 15 10 19 20 12 9 10 16 17 11 12 13 18 14 15 21 22 23 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 10 6 8 13 18 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 1.2848 -1.9141 -3.5085 3.5762 1.8887 -2.4595 2.2162 -0.6267 0.3515 -1.5587 0.1666 1.6241 -2.4371 -0.9264 2.3228 -0.0831 -1.2236 -0.9899 -3.0237 -1.9116 -0.5361 -1.6406 -1.4679 -2.4892 4.0329 -2.2311 -0.3504 -0.2146 1.0094 2.2715 2.2297 -1.2333 0.6732 -0.338 1.2446 -1.6732 -0.0991 0.1594 -2.5953 1.1472 1.485 0.1976 1.7322 2.6676 2.9788 -3.5017 -2.1415 -2.8908 -1.0446 1.8739 -0.0844 -1.759 -0.1525 -0.6258 0.2264 0.5912 -0.3448 1.0652 0.5354 -0.0133 0.446 0.0401 -0.6131 0.7816 -0.0929 1.5637 1.8563 -0.8132 -0.1365 1.013 1.2554 1.4745 -0.1222 -2.1457 -0.7061 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D26B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.6535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.873 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 18114459084279393634 12897270 3 18411975892705426821 13380535 76 18409448111441972658 14251711 518 17835795301139619001 15490181 8 18410011031177473322 15775835 57 18341339885476749277 16945 1 18342167903604968978 17357779 13 17615396391877950343 19422 9 18131633349005650623 21524375 3 18261109694861122730 21947302 44 18408322177038176554 22802520 49 18199479933451717822 23388829 49 17323792262927525802 23402539 116 18339910627892734244 23419403 2 16461324892111589407 23552423 10 18195237824450027001 23559900 14 18269571550220307052 23598291 2 17984142556831755325 25 1 18264215724820195268 2748010 2 17764027260906734408 353137 74 18411692201620433041 63268167 104 18267868289552397704 7832392 63 18053383193252217689 81228 2 17612030782062365458 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 269.38 4.42 2.56 0.99 0.11 0.7 0.19 -1.9 1.08 0.16 -0.57 -0.44 0.04 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 559.17 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 154.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 12 16 14 11 6 17 4 3 8 15 2 7 5 10 9 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.02 10 0.33 11 -0.04 12 0.2 13 0.66 14 0.18 15 0.81 19 0.36 2 -0.65 20 0.36 24 0.5 25 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.99 7 -0.41 8 0.18 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 3 2 3 13 anion 3 4 5 15 anion 5 1 7 9 11 12 rings 15 1 1 0 0 0 0 0 1 1