60860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 9 6 12 12 19 20 12 21 22 6 7 8 13 14 9 15 10 16 11 11 17 18 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 -3.8502 1.9179 4.0541 3.8438 -0.3662 1.0634 -1.2285 -0.8404 -2.5648 -2.1767 -3.039 3.1865 1.1345 1.4083 -0.8502 -0.1785 -2.5457 -4.0766 3.7187 5.0516 4.8504 3.3562 2.2131 0.129 0.5119 0.1397 -0.3396 -0.154 0.7564 -1.6104 0.5815 -1.7853 -0.6893 0.2469 0.6657 -1.0606 1.7443 -2.4722 -2.7747 -0.848 0.6181 0.6075 0.252 -0.0491 -0.0698 -0.4052 -1.2084 1.0305 0.3715 0.7546 0.3377 0.0461 -0.0215 -0.3132 -0.347 -0.1751 1.4822 1.2701 0.5909 0.0662 -0.5672 -0.6296 -2.1597 -1.0523 1.088 1.8989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EDBC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.8076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10726558 24 18270966730720586991 12138202 97 18131349687711264695 12186901 62 18342184366510039791 12932764 1 18343022224419494938 13024252 1 17894629296896347755 13296908 3 17203614813071688774 14123255 52 18266456508365019833 14325111 11 18410854339147069835 14897335 6 18339073775169163083 15775835 57 18260268508115019653 1741750 31 18341328886434457649 17834072 32 18408889503537477093 18186145 218 17847065471402190680 20279233 1 17418373606099814742 20645477 56 18413389821756644089 20645477 70 16271933683905088260 20711983 171 18335140877731848316 20871999 31 18343580763631361829 21524375 3 18263076613921101833 22926399 65 18341611490697598593 23402539 116 18272357647078777204 23557571 272 18201168718618603109 23559900 14 18060136510461744834 2748010 2 17837189843236093187 573450 72 18335686248626934858 6333449 129 18272930531491689369 6430166 295 18336823087393551777 77492 1 17894620470353270410 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 243.95 7.6 1.88 0.89 5.41 0.18 0.03 -4.27 1 -2.46 0.17 0.59 -0.12 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 478.091 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 4 11 8 7 6 3 12 2 13 5 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 -0.15 11 -0.15 12 0.55 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.7 20 0.4 21 0.4 22 0.4 3 -0.85 4 -0.85 5 -0.14 6 0.39 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 3 donor 1 4 donor 4 2 3 4 12 cation 6 5 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 2