19360639 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 8 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 2 2 3 4 4 5 6 6 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 19 19 20 20 20 21 21 7 34 13 16 8 17 18 18 7 8 22 23 10 24 9 11 12 25 26 27 14 28 15 29 14 15 30 31 17 32 33 35 36 19 20 21 37 38 39 40 41 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 1 6 10 24 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6.0495 -1.6006 4.4197 -3.867 -6.1506 4.4949 5.9651 3.7845 2.3892 6.7146 1.7458 1.6945 -0.2868 0.4078 0.3565 -2.3715 -3.8123 -5.1059 -5.0046 -3.7658 -6.0569 3.9475 4.4405 6.4597 6.2739 6.7058 7.757 2.2672 2.1528 -0.0471 -0.1807 -2.0201 -2.3131 6.9905 -4.1984 -4.4257 -3.884 -3.5224 -2.9167 -6.0469 -6.9513 1.6314 -1.4694 -1.074 -0.1767 -0.2324 0.8084 0.9735 -0.3712 -0.6552 1.8292 -1.7216 0.1386 -1.2003 -1.9941 -0.1338 -2.0554 -1.6023 0.3769 1.8562 2.5749 2.4971 1.7256 0.6174 0.0001 2.8299 1.3711 1.9658 -2.3585 0.9783 -2.8509 0.4876 -1.729 -3.1466 1.6942 -1.8842 -2.0616 3.6626 2.3147 2.3038 3.5745 1.9734 1.2694 -0.8414 1.1171 0.1844 -0.0992 -0.3919 0.0067 0.3045 0.0086 -1.005 0.6366 -0.9042 -0.5604 0.3522 -1.1887 0.2005 0.0648 0.0822 0.2243 -0.2147 0.7541 -0.1449 -1.4702 0.0959 -1.0753 -1.9987 -0.697 1.3464 -1.4166 0.8404 -1.9 1.188 0.1264 1.5064 -0.9217 0.8477 -0.1669 -1.2502 0.421 0.8852 1.0757 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01276B7F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.4028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17385441041950405164 10087517 78 18410007762902754333 10906281 52 17677344917385823086 117890 112 18412825789539756554 11991303 11 16558463196677118309 12107183 9 18119521046777546394 12390115 104 18411708685768127796 12596602 18 17676205762882610905 12895837 130 18131633362276168125 13073987 5 18334295387592512779 13167372 99 18408884049450503416 13257819 101 17775003487860311316 13403585 85 18410292540809262883 13785724 45 17905321824323722138 13862211 1 11095899163573253646 14251764 18 17968375748983696959 14466204 15 18408040714682773089 14598715 104 17774144838689780160 14739800 52 18340474608648681232 14790565 3 18335144245339883180 15048467 5 18409166653771562742 15188451 53 15720259274494110273 15209294 21 18335138683109334295 15475509 8 18188789288085956662 15519825 34 16806189755976506081 155225 5 18270403780668101953 18222031 100 11312060937564954174 20281389 69 18413669119210952242 20621476 30 9655576322439281965 21150785 3 10735878405006049770 21315763 191 8430317956931750227 21623969 137 14056996118437960496 21637258 2 7853574578162524475 22393880 68 11671787018346799731 270888 7 18341614751247721713 2838139 119 18131062757825608644 2916195 48 18272086153779986378 293599 30 18341613745840207094 397830 11 11603108339863587934 445580 37 18339372945622480996 465052 167 11746937573259063010 5104073 3 18040714761952894834 559249 180 8862947169790101539 5718773 13 11170212981373713353 59682541 52 16271654373649936636 6327066 14 18339921512062730869 6328613 192 18408325510001532604 636775 72 18196650929343258168 7062679 6 18409732876110281620 7808743 9 18412260644937298283 7970288 3 8646478609968635361 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 17.41 2.71 0.98 3.31 0.77 0 14.34 2.32 -2.24 0.31 0.84 0.11 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 818.186 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 82 13 36 64 30 14 84 70 45 35 47 76 63 2 52 17 86 46 9 18 71 10 20 78 74 24 25 80 29 56 59 83 33 26 6 8 48 5 22 65 51 19 73 39 61 15 11 60 42 79 16 58 77 28 38 3 81 69 66 72 4 75 55 41 27 62 54 23 50 34 49 85 68 44 7 37 32 43 31 53 67 12 40 21 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.28 17 0.28 18 0.71 19 -0.12 2 -0.36 20 0.14 21 -0.3 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.4 4 -0.43 40 0.15 41 0.15 5 -0.57 6 0.06 7 0.28 8 0.42 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 6 9 11 12 13 14 15 rings 21 1 0 1 0 0 0 0 1 2