73983 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 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 13 15 16 16 16 17 17 17 18 18 9 11 12 12 13 13 14 14 10 12 13 15 16 17 12 14 15 14 18 19 20 21 22 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 9 1 10 12 13 3 1 11 2 12 14 15 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 -0.7367 0.5077 -1.394 1.3209 1.0258 2.3469 2.9567 1.3221 -0.3561 -1.5908 0.1713 -0.0799 1.0236 1.3253 -1.177 -2.9916 -1.7751 -1.8993 -3.3166 -3.7532 -3.0583 -1.0455 -2.7457 -1.7641 -2.8395 -1.5744 2.1178 -2.9498 -1.3494 -0.7747 2.4921 1.7425 -0.9964 -0.348 0.8566 0.5599 -1.2076 -0.585 1.1253 -0.3157 -0.8496 0.6271 1.4779 -1.6231 1.6706 0.1209 0.2061 1.2995 1.3014 2.5343 -1.2753 -2.6121 1.833 -0.0989 2.2348 2.4065 -1.3214 0.9837 -0.3564 -2.5766 0.6442 -0.3432 -0.1202 1.2822 -0.1463 -0.7624 -0.7985 0.3356 -1.5716 -1.6244 0.4398 -0.2695 1.3336 -2.3633 -2.0552 -1.2833 -2.0388 -1.9243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000120FF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 116.9658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 10870067398809779849 10948715 1 17169837660894263884 12423570 1 18336538434251870365 13024252 1 11793924729983191447 141345 1 14662445060715080265 144361 1 16604905098997732068 14817 1 12067121947177553766 15557651 10 14350517387238988644 16945 1 11466104831054812729 22344851 12 14804068506292088007 22344851 262 14455005476032887384 22344851 341 10895579268245548038 2334 1 9906508055893718902 23419403 2 12218329689901696415 2748010 2 16541560666421576895 5084963 1 17969238770990040061 54276843 12 14976609128047337157 5845 1 7940650264227553754 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.39 3.09 2.69 2.47 0.03 0.04 -0.32 -0.26 0.28 0.33 0.02 0.04 0.14 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 738.977 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 234.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.29 10 0.14 11 0.43 12 0.58 13 0.58 14 0.58 15 -0.28 18 -0.3 2 -0.29 25 0.15 26 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 3 10 16 17 hydrophobe 7 9 10 11 12 13 14 15 rings 18 2 0 2 0 0 0 0 1 1