24793989 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 17 17 18 19 20 20 20 20 22 22 22 23 23 23 24 24 6 10 13 22 14 23 24 41 9 19 7 8 11 12 9 18 10 15 14 25 13 26 16 16 17 27 28 19 29 21 30 21 24 31 32 35 36 37 38 39 40 33 34 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 3 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 0.4606 -3.3405 -4.4488 2.8469 3.7505 0.1935 -1.2025 1.3556 2.4084 1.813 -2.1601 -1.5991 -2.9531 -3.5141 2.5449 -3.9107 3.9245 1.4501 4.4563 1.6304 1.5315 -2.3097 -5.815 2.8874 -1.8736 -0.8382 2.0783 -4.9467 4.5781 5.5325 1.6325 0.7466 2.949 3.7882 -1.7649 -1.6436 -2.7973 -6.1266 -6.016 -6.4191 3.6609 -2.1936 2.3392 -2.0963 4.3118 -0.9702 -0.8887 -0.5436 -0.1875 -1.1207 -2.3345 -1.499 0.7461 1.0806 -1.1644 -3.4941 0.1253 -3.3536 1.1961 -2.1071 3.7946 2.3642 3.2663 -1.6863 4.4155 -2.5085 1.4531 -4.4394 0.4465 -4.2066 -1.99 3.9291 4.3076 5.4748 3.9062 2.955 3.4552 4.2173 -1.4067 -0.8952 -2.5516 4.7219 0.3142 0.758 -0.6137 0.8965 -0.1789 0.0349 0.0477 -0.2007 -0.0571 0.2579 -0.2932 0.401 0.4134 -0.2809 0.4741 0.0725 0.3519 -0.5209 0.0335 -1.1152 -0.7888 1.0951 -0.58 -0.5213 -0.58 0.7042 0.7197 0.1011 0.5033 -0.0636 -2.2021 -0.7182 -0.7897 -0.8805 1.9929 0.2465 1.3336 0.4321 -1.3103 -0.8723 1.2355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A538500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.797 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18048589619292499077 10411042 1 18264485101259830558 1100329 8 18339648815677647073 11014199 57 18410858716024608525 12107183 9 17330553142509656499 13004483 165 17685494252156272376 13009979 54 18129670694436941635 13140716 1 18048322429256169890 13540713 5 18272941544368195617 13583140 156 17751374889371092449 138480 1 18408604747268588036 13911987 19 17614007712992051813 13955234 65 18336266863501457995 13965767 371 16686284374117662665 14114211 68 17828225485958565405 14400156 413 18191574450172137677 14790565 3 16966625230981460795 14955137 171 18048908228123895355 15442244 35 18266462014096069603 17492 89 18410292523577276187 17980427 23 17987511516352040301 18681886 176 18412539903901418370 19319366 153 17979915239697361191 20600515 1 17913493437141548660 21033648 29 17625528000474542281 21267235 1 18339649932005458695 22113638 7 18050855412089256457 2255824 54 18337393841582228814 23366157 5 18260830440256039912 23558518 356 18411422787323210091 23559900 14 18409719669423729307 25147074 1 18201730561324835345 3091708 16 9646941823851654892 350125 39 18411422795786660705 352729 6 17470459889863648244 4409770 3 17395849869607379172 474 4 18191865832450982532 5104073 3 18268988687437830171 67856867 119 18339357573702055909 6992083 37 18051705347350899633 70251023 43 18408322186029220123 7471813 234 18271231794653809071 84936 182 18269562804596156272 9981440 41 17903918099496842424 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 9.05 5.9 0.87 7 6.76 -0.02 -5.96 0.42 -6.29 -0.18 0.15 0.54 -1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1011.993 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 3 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.28 10 0.14 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.02 19 0.16 2 -0.36 20 0.2 21 -0.2 22 0.28 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.68 41 0.4 5 -0.57 6 0.09 7 0.05 8 0.02 9 0.26 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 1 6 8 9 10 rings 6 5 9 10 15 17 19 rings 6 7 11 12 13 14 16 rings 24 0 0 0 0 0 0 0 1 1