8035117 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 42 43 44 45 46 47 48 16 8 8 8 8 8 7 7 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 1 1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 20 20 21 21 21 22 22 22 23 23 24 24 24 12 17 9 13 18 21 18 19 23 48 17 19 35 19 20 38 10 14 15 11 25 26 12 16 13 27 28 29 30 31 32 33 34 17 18 22 36 37 24 41 42 23 39 40 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 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 42 43 44 45 46 47 48 -0.5164 -4.5095 0.4339 -1.8058 2.1958 6.4681 1.3418 3.6131 -4.6791 -3.6567 -2.2995 -2.1403 -3.2477 -6.099 -4.5773 -1.0546 -0.001 -0.8767 2.3558 4.8333 0.6824 5.4901 5.8816 2.168 -3.9579 -3.6433 -3.1888 -3.2263 -6.3199 -6.2359 -6.8447 -3.5683 -4.8425 -5.2457 1.6401 4.6124 5.5084 3.6733 4.8168 6.3822 0.1361 0.3419 6.6106 5.0096 2.5259 2.7283 2.3947 6.7119 1.8629 1.7261 -2.4702 -2.859 2.1787 0.8644 0.0034 0.3556 0.5539 -0.5347 0.0551 1.4148 2.4078 0.0441 0.9038 -0.6333 0.2311 -2.0589 0.965 1.0976 -3.8765 1.5353 0.3605 -4.1273 -0.9823 -1.3313 3.1199 2.974 -0.87 -0.162 0.8029 1.2192 0.0466 1.7361 -0.9655 1.9763 0.4501 -0.6531 2.1981 2.1339 -4.4031 -4.2325 -0.2823 -0.2391 -3.7577 -3.5894 -5.1944 0.0964 -0.5028 -0.3223 -0.1877 0.1104 -0.855 2.3255 -0.5374 -0.8403 0.5049 0.0881 -0.1125 -0.2721 -0.208 0.2226 1.9983 -0.1913 -0.4016 -0.0749 -0.7525 -1.058 -0.0811 0.2445 1.1327 -0.2298 -0.8683 0.8397 -1.0373 0.7289 0.7834 -0.8453 0.4866 2.2824 2.6264 2.2461 -0.4758 -1.6735 -1.6276 -0.7416 0.8031 0.0228 -0.8711 0.8974 0.6292 1.4109 -1.1964 0.5421 -0.1529 2.8699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007A9B2D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.5572 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.854 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18191013711071923346 10692045 39 18200308811202040898 12166972 35 12607409896972960016 12236239 1 17530683229577041828 12422481 6 18114452363167213682 12592029 89 18335994085690908330 12633257 1 18337674221595623124 12788726 201 17686072990773938326 12838862 33 18411407420373674205 12839892 36 18335136496802052082 13140716 1 18122642792875918665 13533116 47 17917438571357239870 13540713 4 17898862253686617437 138480 1 17832429700284474678 14466204 15 18410574002600755120 14739800 52 17631451168170499617 14790565 3 18337405923130437053 15042514 8 18190752027483587107 15927050 60 18411707585956846311 16728300 4 17532911849826231856 16994733 274 16272216275388634435 17913733 40 18342189842440771107 1813 80 16443347538470495532 18222031 100 7925628860865037196 19591789 44 18193568980742801559 20028762 73 18270686497121872375 20554085 129 18201423775235535144 212916 134 18342166783256879760 22182313 1 17896883157930098599 22224240 67 18341901805460588705 23366157 5 17824276898884307567 23402539 116 18341330084630217237 23559900 14 17904761073023498335 2916195 48 17775566433503369424 4340502 62 18342176652906986214 474229 33 18336272314263005021 5104073 3 18191035504226197377 5265222 85 18264785427274674228 5385378 56 18340497655237683690 58807428 26 18409171021642773314 59755656 215 18336275547830209838 7226269 152 18202566189698397232 7364860 26 18193282901276436599 9981440 41 18408045108734997827 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.45 13 3.78 1.19 9.29 5.59 -0.74 -7.88 -5.83 1.7 0.49 1.15 -0.52 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 932.442 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 19 28 16 21 9 8 15 36 27 38 11 24 26 31 3 6 34 7 13 30 18 35 22 37 17 25 32 33 12 5 4 29 10 14 2 20 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.3 21 0.28 23 0.28 3 -0.43 35 0.37 38 0.37 4 -0.57 48 0.4 5 -0.57 6 -0.68 7 -0.49 8 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings 24 0 0 0 0 0 0 0 1 7